QUATERNARY_CARBON QUATERNARY_CARBON
-180
10
36
 -0.771063 -0.287396 0.170377 0.614706 0.940095 1.15095 2.05404 1.40083 1.01265 0.576917 0.156411 -0.305797 -0.76682 -0.301988 0.20894 0.656098 1.03285 1.20894 1.17898 1.20894 1.03285 0.656098 0.20894 -0.301988 -0.76682 -0.305797 0.156411 0.576917 1.01265 1.40083 2.05404 1.15095 0.940095 0.614706 0.170377 -0.287396
 0.0169664 -0.00491279 0.00113114 -0.000418425 -0.0065938 0.0199215 -0.0315579 0.012932 -0.00426826 0.00128811 2.91825e-05 -0.00390699 0.0156699 -0.00322151 -1.81507e-05 -0.000532071 -0.00207801 -0.00319547 0.00249663 -0.00319547 -0.00207801 -0.000532071 -1.81507e-05 -0.00322151 0.0156699 -0.00390699 2.91825e-05 0.00128811 -0.00426826 0.012932 -0.0315579 0.0199215 -0.0065938 -0.000418425 0.00113114 -0.00491279
QUATERNARY_CARBON TERTIARY_CARBON
-180
10
36
 -0.733679 -0.362734 0.167912 0.731458 1.13542 1.46785 1.56476 1.6897 1.1561 0.658295 0.16143 -0.38432 -0.734497 -0.365292 0.253011 0.764563 1.33752 1.56476 1.49013 1.56476 1.33752 0.764563 0.253011 -0.365292 -0.734497 -0.38432 0.16143 0.658295 1.1561 1.6897 1.56476 1.46785 1.13542 0.731458 0.167912 -0.362734
 0.0115569 -0.000857087 0.0014535 -0.00298288 0.000902701 -0.00491911 0.00464201 -0.0119672 0.00371439 -0.000742534 -0.000687821 0.000560745 0.0101792 0.00188536 -0.00277475 0.00280858 -0.00477525 -0.0044504 0.00446421 -0.0044504 -0.00477525 0.00280858 -0.00277475 0.00188536 0.0101792 0.000560745 -0.000687821 -0.000742534 0.00371439 -0.0119672 0.00464201 -0.00491911 0.000902701 -0.00298288 0.0014535 -0.000857087
QUATERNARY_CARBON SECONDARY_CARBON
-180
10
36
 -0.805818 -0.338398 0.451738 0.775545 1.1413 1.68537 1.88949 1.88949 1.38434 0.925701 0.309705 -0.397865 -0.793198 -0.327995 0.45492 1.11134 1.33319 1.81031 2.11134 1.81031 1.33319 1.11134 0.45492 -0.327995 -0.793198 -0.397865 0.309705 0.925701 1.38434 1.88949 1.88949 1.68537 1.1413 0.775545 0.451738 -0.338398
 0.012056 0.00393326 -0.00842603 0.0017911 0.00377849 -0.00620632 0.00064989 -0.00864044 0.00360288 -0.00298035 -0.00112294 0.00197766 0.0119465 0.0018683 -0.000356986 -0.0080302 0.00640365 -0.00226807 -0.00789687 -0.00226807 0.00640365 -0.0080302 -0.000356986 0.0018683 0.0119465 0.00197766 -0.00112294 -0.00298035 0.00360288 -0.00864044 0.00064989 -0.00620632 0.00377849 0.0017911 -0.00842603 0.00393326
QUATERNARY_CARBON ALKENE_CARBON
-180
10
36
 -0.198327 -0.0905075 0.0822886 0.0978276 0.0711086 -0.0116569 -0.10642 0.0200094 0.0947764 0.126844 0.120884 -0.0260892 -0.160045 -0.037075 0.0857492 0.0769057 0.0578756 -0.0448603 -0.144554 -0.0448603 0.0578756 0.0769057 0.0857492 -0.037075 -0.160045 -0.0260892 0.120884 0.126844 0.0947764 0.0200094 -0.10642 -0.0116569 0.0711086 0.0978276 0.0822886 -0.0905075
 0.00276244 0.000944277 -0.00264095 0.000184079 -0.000630852 -0.00102346 0.00400486 -0.00172443 -0.00020689 -9.96288e-06 -0.00203495 -0.000310978 0.00405986 -0.000512874 -0.00201714 0.000681383 -0.0013196 -0.000425334 0.00320347 -0.000425334 -0.0013196 0.000681383 -0.00201714 -0.000512874 0.00405986 -0.000310978 -0.00203495 -9.96288e-06 -0.00020689 -0.00172443 0.00400486 -0.00102346 -0.000630852 0.000184079 -0.00264095 0.000944277
QUATERNARY_CARBON ALKENE_CARBON_W_HYDROGEN
-180
10
36
 0.771202 0.662058 0.470172 0.0142404 -0.0464574 -0.328182 -0.444397 -0.27019 -0.0826696 0.201327 0.470172 0.574908 0.537119 0.838149 0.574908 0.254573 -0.107975 -0.33309 -0.436778 -0.33309 -0.107975 0.254573 0.574908 0.838149 0.537119 0.574908 0.470172 0.201327 -0.0826696 -0.27019 -0.444397 -0.328182 -0.0464574 0.0142404 0.470172 0.662058
 -0.0039766 0.00140453 -0.00660598 0.0091766 -0.00638639 0.00310733 0.00388766 -0.00123262 0.00184163 -0.000345334 -0.00136937 -0.00402378 0.00891307 -0.0112994 0.00242812 -0.00183872 0.00239398 0.000508831 0.00285624 0.000508831 0.00239398 -0.00183872 0.00242812 -0.0112994 0.00891307 -0.00402378 -0.00136937 -0.000345334 0.00184163 -0.00123262 0.00388766 0.00310733 -0.00638639 0.0091766 -0.00660598 0.00140453
QUATERNARY_CARBON AROMATIC_CARBON
-180
10
36
 -0.114894 0.0145661 0.0409371 0.0459746 0.018625 0.0303354 -0.0657359 0.0240965 0.0380846 -0.0397915 0.0296378 -0.0277438 -0.125264 -0.0451059 0.062198 0.0234088 0.0324352 0.0845535 -0.0421615 0.0845535 0.0324352 0.0234088 0.062198 -0.0451059 -0.125264 -0.0277438 0.0296378 -0.0397915 0.0380846 0.0240965 -0.0657359 0.0303354 0.018625 0.0459746 0.0409371 0.0145661
 0.00542468 -0.00308175 0.000716976 -0.00106617 0.00160448 -0.00300816 0.00396126 -0.00168264 -0.00178133 0.00329612 -0.00256482 -0.000645498 0.00273848 0.000352307 -0.00251897 0.000957981 0.00155599 -0.00459641 0.00609965 -0.00459641 0.00155599 0.000957981 -0.00251897 0.000352307 0.00273848 -0.000645498 -0.00256482 0.00329612 -0.00178133 -0.00168264 0.00396126 -0.00300816 0.00160448 -0.00106617 0.000716976 -0.00308175
QUATERNARY_CARBON TERTIARY_NITROGEN
-180
10
36
 -0.4375 -0.232601 0.026847 0.128503 0.415447 0.347182 0.173731 0.415447 0.379975 0.17906 -0.00587688 -0.335701 -0.495654 -0.240835 0.105274 0.363269 0.444092 0.454076 0.236286 0.454076 0.444092 0.363269 0.105274 -0.240835 -0.495654 -0.335701 -0.00587688 0.17906 0.379975 0.415447 0.173731 0.347182 0.415447 0.128503 0.026847 -0.232601
 0.00602335 0.00024722 -0.00373923 0.00524218 -0.00611227 -0.0021056 0.00822351 -0.0058784 -0.00134119 0.00131662 -0.0029666 0.00185652 0.00573278 9.86796e-05 -0.000650147 -0.00278487 0.00115931 -0.0061027 0.00958505 -0.0061027 0.00115931 -0.00278487 -0.000650147 9.86796e-05 0.00573278 0.00185652 -0.0029666 0.00131662 -0.00134119 -0.0058784 0.00822351 -0.0021056 -0.00611227 0.00524218 -0.00373923 0.00024722
QUATERNARY_CARBON SECONDARY_NITROGEN
-180
10
36
 -0.589265 -0.409551 0.165026 0.491362 0.847909 0.634029 0.610548 0.986212 1.0442 0.634029 0.0831217 -0.506898 -0.645992 -0.351248 0.491362 0.935059 1.41218 0.775358 0.775358 0.775358 1.41218 0.935059 0.491362 -0.351248 -0.645992 -0.506898 0.0831217 0.634029 1.0442 0.986212 0.610548 0.634029 0.847909 0.491362 0.165026 -0.409551
 0.00181761 0.00714758 -0.0067161 0.00482235 -0.0107606 0.0039945 0.00620655 -0.00487201 -0.00577879 -0.000102802 -0.00225398 0.00677201 0.00222141 0.0103727 -0.0108404 0.0090543 -0.0233713 0.0175945 -0.00879724 0.0175945 -0.0233713 0.0090543 -0.0108404 0.0103727 0.00222141 0.00677201 -0.00225398 -0.000102802 -0.00577879 -0.00487201 0.00620655 0.0039945 -0.0107606 0.00482235 -0.0067161 0.00714758
QUATERNARY_CARBON IMINE_NITROGEN
-180
10
36
 -0.0655015 0.156347 -0.00998422 0.291046 0.0536849 -0.0825349 -0.423436 -0.0292894 0.156347 0.332438 0.077166 0.128318 -0.11472 0.0102192 0.218495 0.378196 0.077166 -0.11472 -0.375132 -0.11472 0.077166 0.378196 0.218495 0.0102192 -0.11472 0.128318 0.077166 0.332438 0.156347 -0.0292894 -0.423436 -0.0825349 0.0536849 0.291046 -0.00998422 0.156347
 0.0128475 -0.012384 0.0133977 -0.0131652 0.00695954 -0.0086045 0.0151775 -0.00800278 0.00432296 -0.00986178 0.00924232 -0.00872202 0.0079943 -0.00117659 0.0017123 -0.0085871 0.00499224 -0.0048332 0.010229 -0.0048332 0.00499224 -0.0085871 0.0017123 -0.00117659 0.0079943 -0.00872202 0.00924232 -0.00986178 0.00432296 -0.00800278 0.0151775 -0.0086045 0.00695954 -0.0131652 0.0133977 -0.012384
QUATERNARY_CARBON NITRO_NITROGEN
-180
10
36
 -0.162694 -0.0460213 0.0508888 0.0403386 0.0544632 -0.0402879 -0.0388427 0.0166747 0.101819 0.0420792 0.0938863 -0.0119705 -0.115604 -0.0488598 0.0822527 -0.0104277 0.0765507 -0.0271043 -0.0893513 -0.0271043 0.0765507 -0.0104277 0.0822527 -0.0488598 -0.115604 -0.0119705 0.0938863 0.0420792 0.101819 0.0166747 -0.0388427 -0.0402879 0.0544632 0.0403386 0.0508888 -0.0460213
 0.00391778 -0.00083518 -0.00176285 0.00143895 -0.00251247 0.00207838 -2.9275e-05 0.00128304 -0.00332529 0.00332508 -0.00328222 0.00034398 0.00203968 0.00172002 -0.00505769 0.00508318 -0.00449548 0.00146073 0.00113705 0.00146073 -0.00449548 0.00508318 -0.00505769 0.00172002 0.00203968 0.00034398 -0.00328222 0.00332508 -0.00332529 0.00128304 -2.9275e-05 0.00207838 -0.00251247 0.00143895 -0.00176285 -0.00083518
QUATERNARY_CARBON ETHER_OXYGEN
-180
10
36
 -0.850393 -0.255273 0.478066 0.833454 0.930364 1.44527 1.28255 1.53242 1.53242 1.08873 0.251138 -0.43554 -0.834517 -0.151823 0.762391 1.23139 1.53242 1.88461 1.37272 1.88461 1.53242 1.23139 0.762391 -0.151823 -0.834517 -0.43554 0.251138 1.08873 1.53242 1.53242 1.28255 1.44527 0.930364 0.833454 0.478066 -0.255273
 0.0186778 -0.00164835 -0.0037913 -0.00586354 0.0117368 -0.0160037 0.0116197 -0.00571894 -0.00373662 -0.00595642 0.00392884 -0.000704297 0.0161504 0.00100322 -0.00627213 -0.0026273 0.00670293 -0.0211153 0.0259141 -0.0211153 0.00670293 -0.0026273 -0.00627213 0.00100322 0.0161504 -0.000704297 0.00392884 -0.00595642 -0.00373662 -0.00571894 0.0116197 -0.0160037 0.0117368 -0.00586354 -0.0037913 -0.00164835
QUATERNARY_CARBON TERTIARY_PHOSPHORUS
-180
10
36
 -0.192278 -0.430753 -0.192278 0.216386 0.721536 1.42051 0.575408 1.42051 0.517416 0.0982865 -0.295498 -0.364824 -0.181554 -0.311888 -0.202743 0.0982865 0.517416 1.42051 0.575408 1.42051 0.517416 0.0982865 -0.202743 -0.311888 -0.181554 -0.364824 -0.295498 0.0982865 0.517416 1.42051 0.575408 1.42051 0.721536 0.216386 -0.192278 -0.430753
 -0.0121925 0.0100764 0.000503618 -0.00187955 0.0128038 -0.0377063 0.0453773 -0.0423913 0.0192967 -0.00575767 0.00525475 0.00420614 -0.00692352 0.00467172 0.00260534 -0.00357996 0.0188004 -0.0425842 0.046645 -0.0425842 0.0188004 -0.00357996 0.00260534 0.00467172 -0.00692352 0.00420614 0.00525475 -0.00575767 0.0192967 -0.0423913 0.0453773 -0.0377063 0.0128038 -0.00187955 0.000503618 0.0100764
QUATERNARY_CARBON PHOSPHORUS_W_OXYGEN
-180
10
36
 -0.689105 -0.4021 0.157898 0.692058 0.970812 1.97081 1.36875 1.36875 0.79472 0.79472 0.119553 -0.416578 -0.647236 -0.435729 0.19266 0.609084 0.856868 1.49369 1.49369 1.49369 0.856868 0.609084 0.19266 -0.435729 -0.647236 -0.416578 0.119553 0.79472 0.79472 1.36875 1.36875 1.97081 0.970812 0.692058 0.157898 -0.4021
 0.00772995 0.00176035 0.00160832 -0.00974398 0.0220432 -0.0351541 0.0224497 -0.018521 0.0171925 -0.0158071 0.00552589 0.00204568 0.00461977 0.00600522 -0.00362777 -0.00421205 0.0103576 -0.0138763 0.00693814 -0.0138763 0.0103576 -0.00421205 -0.00362777 0.00600522 0.00461977 0.00204568 0.00552589 -0.0158071 0.0171925 -0.018521 0.0224497 -0.0351541 0.0220432 -0.00974398 0.00160832 0.00176035
QUATERNARY_CARBON THIOL_SULFUR
-180
10
36
 -0.683836 -0.29954 0.096167 0.51114 0.732989 0.645839 0.842134 0.732989 0.732989 0.325504 -0.0203386 -0.38465 -0.691166 -0.215858 0.19587 0.90908 0.988262 1.21011 0.573288 1.21011 0.988262 0.90908 0.19587 -0.215858 -0.691166 -0.38465 -0.0203386 0.325504 0.732989 0.732989 0.842134 0.645839 0.732989 0.51114 0.096167 -0.29954
 0.0133097 -0.00356162 0.00162143 -0.00176815 -0.00613631 0.00777346 -0.00795086 0.00570361 -0.00831493 0.00310697 -0.00041438 -0.00255762 0.0141126 -0.00698342 0.0100063 -0.0149528 0.0117631 -0.0235394 0.0308744 -0.0235394 0.0117631 -0.0149528 0.0100063 -0.00698342 0.0141126 -0.00255762 -0.00041438 0.00310697 -0.00831493 0.00570361 -0.00795086 0.00777346 -0.00613631 -0.00176815 0.00162143 -0.00356162
QUATERNARY_CARBON DOUBLE_BONDED_SULFUR_W_ONE_OXYGEN
-180
10
36
 -0.710508 -0.31742 0.238882 0.539912 0.460731 1.23888 1.23888 0.636822 0.636822 0.393784 0.159701 -0.451314 -0.61845 -0.352183 0.238882 0.460731 0.761761 0.937852 1.23888 0.937852 0.761761 0.460731 0.238882 -0.352183 -0.61845 -0.451314 0.159701 0.393784 0.636822 0.636822 1.23888 1.23888 0.460731 0.539912 0.238882 -0.31742
 0.0119008 -0.000216253 -0.00124284 -0.0101287 0.0189451 -0.0142117 -0.00878734 0.0132375 -0.00803893 0.00433596 -0.00876764 0.00811868 0.00292561 0.00618312 -0.00817031 0.00434515 -0.00445941 0.00599618 -0.012029 0.00599618 -0.00445941 0.00434515 -0.00817031 0.00618312 0.00292561 0.00811868 -0.00876764 0.00433596 -0.00803893 0.0132375 -0.00878734 -0.0142117 0.0189451 -0.0101287 -0.00124284 -0.000216253
QUATERNARY_CARBON SULPHONIC_SULFUR
-180
10
36
 -0.595509 -0.39846 0.0704281 0.353485 0.775558 1.22272 1.92169 0.921686 0.775558 0.278234 0.0704281 -0.420736 -0.528563 -0.426618 0.0956117 0.23149 0.921686 0.921686 1.44457 0.921686 0.921686 0.23149 0.0956117 -0.426618 -0.528563 -0.420736 0.0704281 0.278234 0.775558 0.921686 1.92169 1.22272 0.775558 0.353485 0.0704281 -0.39846
 0.00371526 0.00439247 -0.00497482 0.00435693 -0.00411189 0.0135957 -0.0351621 0.0251146 -0.014064 0.0100694 -0.00884264 0.00829962 -0.00135555 0.00970882 -0.0122626 0.0161604 -0.0191201 0.0189084 -0.0251405 0.0189084 -0.0191201 0.0161604 -0.0122626 0.00970882 -0.00135555 0.00829962 -0.00884264 0.0100694 -0.014064 0.0251146 -0.0351621 0.0135957 -0.00411189 0.00435693 -0.00497482 0.00439247
TERTIARY_CARBON TERTIARY_CARBON
-180
10
36
 -0.789933 -0.418394 0.197981 0.657891 0.930559 1.40768 1.36493 1.16251 0.945799 0.610007 0.187032 -0.417275 -0.699646 -0.316313 0.489867 1.12189 1.35156 1.63963 1.91584 1.63963 1.35156 1.12189 0.489867 -0.316313 -0.699646 -0.417275 0.187032 0.610007 0.945799 1.16251 1.36493 1.40768 0.930559 0.657891 0.197981 -0.418394
 0.0103928 0.00150669 -0.00172939 -0.00397702 0.00640296 -0.00936764 -0.000124778 0.000286665 -0.00187921 8.52149e-05 -0.00369266 0.00380555 0.00778659 0.0049904 -0.00237741 -0.00593017 0.00195716 0.00160501 -0.0090887 0.00160501 0.00195716 -0.00593017 -0.00237741 0.0049904 0.00778659 0.00380555 -0.00369266 8.52149e-05 -0.00187921 0.000286665 -0.000124778 -0.00936764 0.00640296 -0.00397702 -0.00172939 0.00150669
TERTIARY_CARBON SECONDARY_CARBON
-180
10
36
 -0.698797 -0.522635 0.0826189 0.612391 1.08951 1.34132 1.32608 1.32608 1.04812 0.62413 0.142079 -0.553545 -0.661458 -0.157478 0.810759 1.35712 2.18642 1.94338 1.61239 1.94338 2.18642 1.35712 0.810759 -0.157478 -0.661458 -0.553545 0.142079 0.62413 1.04812 1.32608 1.32608 1.34132 1.08951 0.612391 0.0826189 -0.522635
 0.00194049 0.00668874 -0.0029499 0.00058198 -0.00253709 -0.00395219 0.00232273 -0.00442432 -0.00130332 0.000876073 -0.00568462 0.00904801 0.00475523 0.00864467 -0.0114785 0.0119567 -0.0193718 0.00118991 0.00933484 0.00118991 -0.0193718 0.0119567 -0.0114785 0.00864467 0.00475523 0.00904801 -0.00568462 0.000876073 -0.00130332 -0.00442432 0.00232273 -0.00395219 -0.00253709 0.00058198 -0.0029499 0.00668874
TERTIARY_CARBON ALKENE_CARBON
-180
10
36
 -0.0317221 -0.00245706 0.0511786 0.056283 0.12323 0.0873173 -0.0193179 -0.0675847 -0.0646797 -0.106043 -0.0959149 -0.0950098 -0.0653269 0.0688722 0.102754 0.0457157 0.0597196 0.0419736 0.00775321 0.0419736 0.0597196 0.0457157 0.102754 0.0688722 -0.0653269 -0.0950098 -0.0959149 -0.106043 -0.0646797 -0.0675847 -0.0193179 0.0873173 0.12323 0.056283 0.0511786 -0.00245706
 0.000611179 0.000533542 -0.0012831 0.001687 -0.00175435 -0.000841162 0.000875642 0.000840691 -0.0011681 0.0011756 -0.000444826 5.03259e-05 0.00197019 -0.00166011 -0.00134878 0.00159999 -0.000788644 -0.000350408 0.00120182 -0.000350408 -0.000788644 0.00159999 -0.00134878 -0.00166011 0.00197019 5.03259e-05 -0.000444826 0.0011756 -0.0011681 0.000840691 0.000875642 -0.000841162 -0.00175435 0.001687 -0.0012831 0.000533542
TERTIARY_CARBON ALKENE_CARBON_W_HYDROGEN
-180
10
36
 0.279716 0.963963 0.380386 -0.0360374 -0.226369 -0.527399 -0.590325 -0.527399 -0.0213141 0.511665 0.742114 0.787871 0.963963 1.14005 1.26499 1.14005 0.294956 0.12933 -0.043216 0.12933 0.294956 1.14005 1.26499 1.14005 0.963963 0.787871 0.742114 0.511665 -0.0213141 -0.527399 -0.590325 -0.527399 -0.226369 -0.0360374 0.380386 0.963963
 0.0357051 -0.0303553 0.00964675 0.00179748 -0.00327118 0.00464536 -0.00102397 0.0070016 -0.00039285 -0.00381655 -0.00249275 0.00270608 -0.000511534 -0.000659941 8.21475e-05 -0.0146613 0.0153535 -0.00598431 0.00816853 -0.00598431 0.0153535 -0.0146613 8.21475e-05 -0.000659941 -0.000511534 0.00270608 -0.00249275 -0.00381655 -0.00039285 0.0070016 -0.00102397 0.00464536 -0.00327118 0.00179748 0.00964675 -0.0303553
TERTIARY_CARBON AROMATIC_CARBON
-180
10
36
 0.388698 0.374989 0.212185 0.0870352 -0.0155273 -0.0440238 -0.124061 -0.115025 -0.142334 -0.134434 -0.159152 -0.144194 -0.156995 -0.0690031 -0.0209839 0.102478 0.256539 0.405478 0.434033 0.405478 0.256539 0.102478 -0.0209839 -0.0690031 -0.156995 -0.144194 -0.159152 -0.134434 -0.142334 -0.115025 -0.124061 -0.0440238 -0.0155273 0.0870352 0.212185 0.374989
 0.00100461 -0.00283176 0.00137674 -0.000415947 0.00164227 -0.00170915 0.00210188 -0.00135399 0.00113339 -0.00106707 0.00117781 -0.00126358 0.00221093 -0.00153256 0.00152096 -2.46737e-05 0.000413629 -0.00193714 0.000111905 -0.00193714 0.000413629 -2.46737e-05 0.00152096 -0.00153256 0.00221093 -0.00126358 0.00117781 -0.00106707 0.00113339 -0.00135399 0.00210188 -0.00170915 0.00164227 -0.000415947 0.00137674 -0.00283176
TERTIARY_CARBON TERTIARY_NITROGEN
-180
10
36
 0.212484 0.19545 0.23833 0.248696 0.193598 0.0193589 -0.247579 -0.194246 -0.0105218 0.0193589 -0.0846688 -0.381295 -0.438794 -0.129061 0.32662 0.523273 0.645588 0.661576 0.824303 0.661576 0.645588 0.523273 0.32662 -0.129061 -0.438794 -0.381295 -0.0846688 0.0193589 -0.0105218 -0.194246 -0.247579 0.0193589 0.193598 0.248696 0.23833 0.19545
 -0.00119672 0.00137143 -0.000694213 -0.000545448 -0.00105178 -0.00239595 0.00507368 0.00131747 -0.00252007 -0.000467799 -0.00364325 0.0034849 0.00405122 0.00234421 -0.00467124 0.000799105 -0.00298551 0.00476334 -0.00726349 0.00476334 -0.00298551 0.000799105 -0.00467124 0.00234421 0.00405122 0.0034849 -0.00364325 -0.000467799 -0.00252007 0.00131747 0.00507368 -0.00239595 -0.00105178 -0.000545448 -0.000694213 0.00137143
TERTIARY_CARBON SECONDARY_NITROGEN
-180
10
36
 0.0501059 -0.0317982 -0.232797 -0.21239 -0.165137 -0.175008 -0.166798 -0.166798 -0.183066 -0.161797 -0.268325 -0.137663 0.096167 0.789105 1.64944 2.2515 2.2515 1.64944 1.4064 1.64944 2.2515 2.2515 1.64944 0.789105 0.096167 -0.137663 -0.268325 -0.161797 -0.183066 -0.166798 -0.166798 -0.175008 -0.165137 -0.21239 -0.232797 -0.0317982
 -0.00121007 -0.00249412 0.00404086 -0.000384986 -0.000890176 0.000518297 -9.81687e-05 -0.000618221 0.00159499 -0.00350955 0.00477537 -0.00136053 0.00685682 0.00147971 -0.00273166 -0.00604974 -0.00919298 0.00669804 0.00394212 0.00669804 -0.00919298 -0.00604974 -0.00273166 0.00147971 0.00685682 -0.00136053 0.00477537 -0.00350955 0.00159499 -0.000618221 -9.81687e-05 0.000518297 -0.000890176 -0.000384986 0.00404086 -0.00249412
TERTIARY_CARBON IMINE_NITROGEN
-180
10
36
 -0.279987 -0.176091 -0.0702875 0.113357 -0.0228629 -0.126403 -0.348252 -0.270647 0.136838 -0.00582954 -0.0850108 -0.0992512 -0.0550476 0.161662 0.437868 1.39211 1.39211 0.613959 0.113357 0.613959 1.39211 1.39211 0.437868 0.161662 -0.0550476 -0.0992512 -0.0850108 -0.00582954 0.136838 -0.270647 -0.348252 -0.126403 -0.0228629 0.113357 -0.0702875 -0.176091
 0.00400181 -0.00176985 0.00319204 -0.00632787 0.00292759 -0.00342172 0.00366082 0.00674568 -0.0108507 0.00364791 6.82369e-05 -2.44059e-05 0.00353603 -0.0037694 0.0151114 -0.015994 -0.00838981 0.00286419 0.013586 0.00286419 -0.00838981 -0.015994 0.0151114 -0.0037694 0.00353603 -2.44059e-05 6.82369e-05 0.00364791 -0.0108507 0.00674568 0.00366082 -0.00342172 0.00292759 -0.00632787 0.00319204 -0.00176985
TERTIARY_CARBON NITRO_NITROGEN
-180
10
36
 0.344368 0.112974 0.20753 0.0855357 0.142263 -0.132753 -0.143346 -0.132753 -0.0755266 0.0275437 -0.0693663 -0.168751 -0.18331 -0.143346 0.132279 0.103634 0.184667 0.20753 0.313334 0.20753 0.184667 0.103634 0.132279 -0.143346 -0.18331 -0.168751 -0.0693663 0.0275437 -0.0755266 -0.132753 -0.143346 -0.132753 0.142263 0.0855357 0.20753 0.112974
 -0.0117706 0.00965752 -0.0073025 0.00655946 -0.00821201 0.00638395 -0.00145837 0.000720708 0.00137356 -0.00346431 0.000484875 0.00137634 -0.000900663 0.00549764 -0.00695016 0.00404675 -0.00265615 0.00308763 -0.00471793 0.00308763 -0.00265615 0.00404675 -0.00695016 0.00549764 -0.000900663 0.00137634 0.000484875 -0.00346431 0.00137356 0.000720708 -0.00145837 0.00638395 -0.00821201 0.00655946 -0.0073025 0.00965752
TERTIARY_CARBON ETHER_OXYGEN
-180
10
36
 0.00176818 -0.260021 -0.292169 -0.218577 -0.108625 -0.0503213 -0.0228469 -0.096827 -0.112247 -0.21688 -0.33091 -0.219142 0.264229 1.30562 2.36632 2.36632 2.66735 2.19023 1.96838 2.19023 2.66735 2.36632 2.36632 1.30562 0.264229 -0.219142 -0.33091 -0.21688 -0.112247 -0.096827 -0.0228469 -0.0503213 -0.108625 -0.218577 -0.292169 -0.260021
 -0.0109708 0.00623414 -0.000187323 0.000859557 -0.00106931 0.000318784 -0.00205559 0.00181631 -0.00169607 -0.000384734 0.00267111 0.00324824 0.00663201 0.00370506 -0.0202939 0.0138288 -0.0169595 0.00732011 0.00299541 0.00732011 -0.0169595 0.0138288 -0.0202939 0.00370506 0.00663201 0.00324824 0.00267111 -0.000384734 -0.00169607 0.00181631 -0.00205559 0.000318784 -0.00106931 0.000859557 -0.000187323 0.00623414
TERTIARY_CARBON TERTIARY_PHOSPHORUS
-180
10
36
 -0.658541 -0.38818 -0.0871502 0.255273 0.352183 0.954243 0.954243 0.477121 0.954243 0.109144 -0.0871502 -0.443697 -0.38818 -0.324511 0.477121 0.653213 0.653213 0.653213 0.954243 0.653213 0.653213 0.653213 0.477121 -0.324511 -0.38818 -0.443697 -0.0871502 0.109144 0.954243 0.477121 0.954243 0.954243 0.352183 0.255273 -0.0871502 -0.38818
 0.0094557 -0.00268973 0.00314333 -0.00740005 0.0117261 -0.0091954 -0.0110681 0.0248406 -0.0310398 0.0199855 -0.00997411 0.0102958 -0.00648502 0.0161334 -0.0137709 0.00141781 -0.00246577 0.00844528 -0.0132535 0.00844528 -0.00246577 0.00141781 -0.0137709 0.0161334 -0.00648502 0.0102958 -0.00997411 0.0199855 -0.0310398 0.0248406 -0.0110681 -0.0091954 0.0117261 -0.00740005 0.00314333 -0.00268973
TERTIARY_CARBON PHOSPHORUS_W_OXYGEN
-180
10
36
 -0.591995 -0.423801 0.0474912 0.445431 1.01946 1.44543 1.92255 1.32049 0.96831 0.342769 0.00873861 -0.413907 -0.617777 -0.371914 0.0304579 0.600333 1.07745 1.62152 1.44543 1.62152 1.07745 0.600333 0.0304579 -0.371914 -0.617777 -0.413907 0.00873861 0.342769 0.96831 1.32049 1.92255 1.44543 1.01946 0.445431 0.0474912 -0.423801
 0.00266939 0.00475291 -0.00349523 0.0048269 -0.00524689 0.00727691 -0.0207916 0.0111386 -0.00877 0.00753991 -0.00389899 0.00273913 0.00606904 -3.13105e-05 0.0034467 -0.00370529 0.0058092 -0.0155147 0.0130401 -0.0155147 0.0058092 -0.00370529 0.0034467 -3.13105e-05 0.00606904 0.00273913 -0.00389899 0.00753991 -0.00877 0.0111386 -0.0207916 0.00727691 -0.00524689 0.0048269 -0.00349523 0.00475291
TERTIARY_CARBON THIOL_SULFUR
-180
10
36
 -0.453109 -0.282038 -0.287002 0.00426829 0.0892791 0.315058 0.295753 0.259541 0.0776972 -0.0667951 -0.277018 -0.435941 -0.21758 0.138967 0.703238 0.87933 1.65748 1.65748 1.65748 1.65748 1.65748 0.87933 0.703238 0.138967 -0.21758 -0.435941 -0.277018 -0.0667951 0.0776972 0.259541 0.295753 0.315058 0.0892791 0.00426829 -0.287002 -0.282038
 0.00847142 -0.00667862 0.00768101 -0.00627143 0.00502912 -0.00539898 0.00186174 -0.0030624 0.00164998 -0.00129643 -0.000408091 0.00600675 -0.000981893 0.00621203 -0.0114028 0.0161083 -0.016907 0.00483057 -0.00241529 0.00483057 -0.016907 0.0161083 -0.0114028 0.00621203 -0.000981893 0.00600675 -0.000408091 -0.00129643 0.00164998 -0.0030624 0.00186174 -0.00539898 0.00502912 -0.00627143 0.00768101 -0.00667862
TERTIARY_CARBON DOUBLE_BONDED_SULFUR_W_ONE_OXYGEN
-180
10
36
 -0.660968 -0.332165 -0.220673 0.547012 0.613959 0.914989 1.09108 1.09108 0.48902 0.0118992 -0.0992512 -0.440398 -0.420803 -0.270647 0.136838 0.547012 0.79005 1.39211 0.914989 1.39211 0.79005 0.547012 0.136838 -0.270647 -0.420803 -0.440398 -0.0992512 0.0118992 0.48902 1.09108 1.09108 0.914989 0.613959 0.547012 -0.220673 -0.332165
 0.0155537 -0.0113793 0.016925 -0.0169489 0.00882626 -0.00431117 0.000922083 -0.00994264 0.00272488 0.00653946 -0.00692445 0.00735854 -0.000865153 0.00393567 0.000562271 -0.0060234 0.0135032 -0.0264479 0.0275376 -0.0264479 0.0135032 -0.0060234 0.000562271 0.00393567 -0.000865153 0.00735854 -0.00692445 0.00653946 0.00272488 -0.00994264 0.000922083 -0.00431117 0.00882626 -0.0169489 0.016925 -0.0113793
TERTIARY_CARBON SULPHONIC_SULFUR
-180
10
36
 -0.576291 -0.387235 -0.00748802 0.393245 0.843214 1.03951 1.18564 0.884607 0.680487 0.304823 -0.0791812 -0.407649 -0.541905 -0.297237 -0.0791812 0.353128 0.930364 0.930364 1.40749 0.930364 0.930364 0.353128 -0.0791812 -0.297237 -0.541905 -0.407649 -0.0791812 0.304823 0.680487 0.884607 1.18564 1.03951 0.843214 0.393245 -0.00748802 -0.387235
 0.00474937 0.00184464 -0.000686476 0.00216042 -0.00500104 0.00262329 -0.00850211 0.00455566 -0.00390592 0.000775388 0.000303925 0.00134107 0.00598458 -0.00254402 0.00259479 0.00502003 -0.0139793 0.0162629 -0.0224451 0.0162629 -0.0139793 0.00502003 0.00259479 -0.00254402 0.00598458 0.00134107 0.000303925 0.000775388 -0.00390592 0.00455566 -0.00850211 0.00262329 -0.00500104 0.00216042 -0.000686476 0.00184464
SECONDARY_CARBON SECONDARY_CARBON
-180
10
36
 -1.33011 -0.537505 0.504231 1.11777 1.66184 1.61069 1.96287 2.2639 1.71983 1.30966 0.591801 -0.178581 -0.108092 0.651115 1.56493 1.86596 1.96287 2.08781 1.71983 2.08781 1.96287 1.86596 1.56493 0.651115 -0.108092 -0.178581 0.591801 1.30966 1.71983 2.2639 1.96287 1.61069 1.66184 1.11777 0.504231 -0.537505
 0.0240022 -0.00044836 -0.00726076 0.00379963 -0.0121061 0.00891138 0.000660651 -0.0146231 0.007126 -0.00584727 -0.00219778 0.0114868 0.00670286 0.00302487 -0.00952593 -0.00168818 0.00403145 -0.0127559 0.0174173 -0.0127559 0.00403145 -0.00168818 -0.00952593 0.00302487 0.00670286 0.0114868 -0.00219778 -0.00584727 0.007126 -0.0146231 0.000660651 0.00891138 -0.0121061 0.00379963 -0.00726076 -0.00044836
SECONDARY_CARBON ALKENE_CARBON
-180
10
36
 -0.545174 -0.318304 -0.0929214 0.256186 0.399908 0.43487 0.263135 0.152437 0.0835557 -0.000424427 0.0458637 0.151082 0.229452 0.419541 0.397516 0.199705 -0.0952295 -0.309024 -0.515891 -0.309024 -0.0952295 0.199705 0.397516 0.419541 0.229452 0.151082 0.0458637 -0.000424427 0.0835557 0.152437 0.263135 0.43487 0.399908 0.256186 -0.0929214 -0.318304
 0.00830845 -0.00300473 0.00362126 -0.00405679 0.000282734 -0.00359974 0.0017144 0.000404358 -0.000822811 0.00198096 0.000715075 -0.00130545 0.00289583 -0.00357477 -0.0013236 -0.00167793 0.00220788 -0.0022852 0.0073486 -0.0022852 0.00220788 -0.00167793 -0.0013236 -0.00357477 0.00289583 -0.00130545 0.000715075 0.00198096 -0.000822811 0.000404358 0.0017144 -0.00359974 0.000282734 -0.00405679 0.00362126 -0.00300473
SECONDARY_CARBON ALKENE_CARBON_W_HYDROGEN
-180
10
36
 1.00161 0.248278 0.274607 0.302636 -0.184031 -0.581971 -0.676609 -0.494401 0.116999 0.524484 1.47873 1.1777 1.1777 1.47873 1.47873 1.47873 1.47873 0.199973 -0.360122 0.199973 1.47873 1.47873 1.47873 1.47873 1.1777 1.1777 1.47873 0.524484 0.116999 -0.494401 -0.676609 -0.581971 -0.184031 0.302636 0.274607 0.248278
 -0.0329826 0.0207656 -0.0033002 -0.00746276 0.00226951 0.00370831 0.00109537 0.008521 -0.00942785 0.0169555 -0.0255888 0.0100832 0.00331768 -0.00529212 -0.000210977 0.00613603 -0.0243332 0.0144714 0.00956718 0.0144714 -0.0243332 0.00613603 -0.000210977 -0.00529212 0.00331768 0.0100832 -0.0255888 0.0169555 -0.00942785 0.008521 0.00109537 0.00370831 0.00226951 -0.00746276 -0.0033002 0.0207656
SECONDARY_CARBON AROMATIC_CARBON
-180
10
36
 0.176163 0.277925 0.321519 0.268274 0.256504 0.162857 0.151768 -0.150173 -0.340886 -0.484913 -0.360956 -0.162736 0.128672 0.133894 0.263527 0.297896 0.373009 0.300459 0.199966 0.300459 0.373009 0.297896 0.263527 0.133894 0.128672 -0.162736 -0.360956 -0.484913 -0.340886 -0.150173 0.151768 0.162857 0.256504 0.268274 0.321519 0.277925
 0.00377388 -0.00144202 -0.00149592 0.00161532 -0.00247684 0.00337946 -0.00608755 0.00351961 -0.00131719 0.00455034 -0.000805132 0.00312598 -0.00610755 0.00413308 -0.00296008 0.00199133 -0.00256059 -0.00060878 0.00331918 -0.00060878 -0.00256059 0.00199133 -0.00296008 0.00413308 -0.00610755 0.00312598 -0.000805132 0.00455034 -0.00131719 0.00351961 -0.00608755 0.00337946 -0.00247684 0.00161532 -0.00149592 -0.00144202
SECONDARY_CARBON TERTIARY_NITROGEN
-180
10
36
 0.187287 0.148998 0.145349 0.494363 0.609933 0.502557 0.233712 -0.0537453 -0.356495 -0.613291 -0.548503 -0.363871 -0.0514414 0.710833 1.31963 2.04663 1.82478 1.5695 1.67865 1.5695 1.82478 2.04663 1.31963 0.710833 -0.0514414 -0.363871 -0.548503 -0.613291 -0.356495 -0.0537453 0.233712 0.502557 0.609933 0.494363 0.145349 0.148998
 -0.000647491 -0.00100234 0.00673518 -0.00477854 -0.00162765 -0.00208758 0.000289773 -0.000188228 -0.000454431 0.00476321 0.000696593 -0.000358878 0.00840673 -0.00627734 0.00749376 -0.0166054 0.00199696 0.00661211 -0.00658039 0.00661211 0.00199696 -0.0166054 0.00749376 -0.00627734 0.00840673 -0.000358878 0.000696593 0.00476321 -0.000454431 -0.000188228 0.000289773 -0.00208758 -0.00162765 -0.00477854 0.00673518 -0.00100234
SECONDARY_CARBON SECONDARY_NITROGEN
-180
10
36
 -0.650003 -0.416839 -0.0308578 0.145234 0.400506 0.372477 0.145234 -0.0717627 -0.208733 -0.380051 -0.365411 -0.215794 0.264843 1.27557 1.87763 1.87763 1.87763 1.5766 1.87763 1.5766 1.87763 1.87763 1.87763 1.27557 0.264843 -0.215794 -0.365411 -0.380051 -0.208733 -0.0717627 0.145234 0.372477 0.400506 0.145234 -0.0308578 -0.416839
 0.00604251 0.0019048 -0.00449266 0.00347245 -0.00464625 -0.00188552 0.00023544 0.00155861 -0.00166831 0.0030537 0.000611063 0.0026006 0.00884784 -0.0061868 -0.00862047 0.00454509 -0.00955989 0.0156327 -0.0168472 0.0156327 -0.00955989 0.00454509 -0.00862047 -0.0061868 0.00884784 0.0026006 0.000611063 0.0030537 -0.00166831 0.00155861 0.00023544 -0.00188552 -0.00464625 0.00347245 -0.00449266 0.0019048
SECONDARY_CARBON IMINE_NITROGEN
-180
10
36
 -0.692841 -0.338126 -0.0593729 0.0955291 -0.100766 -0.173316 -0.338126 -0.100766 -0.0136154 -0.138554 -0.138554 0.639597 0.639597 0.639597 0.940627 0.940627 0.463506 0.940627 0.940627 0.940627 0.463506 0.940627 0.940627 0.639597 0.639597 0.639597 -0.138554 -0.138554 -0.0136154 -0.100766 -0.338126 -0.173316 -0.100766 0.0955291 -0.0593729 -0.338126
 0.0129508 -0.00461869 0.000966296 -0.00667759 0.00467227 -0.00458686 0.00813961 -0.0038413 -0.00178706 -0.0017358 0.0162266 -0.0164815 0.00301042 0.00443986 -0.00270805 -0.0116694 0.0207586 -0.0141102 0.00705512 -0.0141102 0.0207586 -0.0116694 -0.00270805 0.00443986 0.00301042 -0.0164815 0.0162266 -0.0017358 -0.00178706 -0.0038413 0.00813961 -0.00458686 0.00467227 -0.00667759 0.000966296 -0.00461869
SECONDARY_CARBON NITRO_NITROGEN
-180
10
36
 -0.128667 0.286307 0.207125 0.0310342 -0.0939045 -0.0147233 -0.160851 0.0310342 -0.128667 0.383217 -0.0561159 -0.128667 -0.190815 -0.0561159 -0.0939045 0.140179 0.286307 0.207125 -0.0561159 0.207125 0.286307 0.140179 -0.0939045 -0.0561159 -0.190815 -0.128667 -0.0561159 0.383217 -0.128667 0.0310342 -0.160851 -0.0147233 -0.0939045 0.0310342 0.207125 0.286307
 0.0187404 -0.0125824 0.00193986 -0.000991648 0.00509589 -0.00714469 0.00996433 -0.0124318 0.0186678 -0.0219442 0.0120361 -0.00419326 0.0053611 -0.00544033 0.00605102 -0.00245143 -0.00152262 -0.00497664 0.0103856 -0.00497664 -0.00152262 -0.00245143 0.00605102 -0.00544033 0.0053611 -0.00419326 0.0120361 -0.0219442 0.0186678 -0.0124318 0.00996433 -0.00714469 0.00509589 -0.000991648 0.00193986 -0.0125824
SECONDARY_CARBON ETHER_OXYGEN
-180
10
36
 -1.00227 -0.739767 -0.227339 0.0891482 0.375735 0.455729 0.535887 0.431991 0.240766 0.00371805 -0.0357905 0.142668 0.836917 2.10409 2.10409 2.40512 2.40512 2.40512 2.40512 2.40512 2.40512 2.40512 2.10409 2.10409 0.836917 0.142668 -0.0357905 0.00371805 0.240766 0.431991 0.535887 0.455729 0.375735 0.0891482 -0.227339 -0.739767
 0.00626723 0.00321588 -0.00413538 0.00156916 -0.00393529 0.00177645 -0.00316062 -0.000177226 -0.00137021 0.00290869 0.00158779 0.00381814 0.0140871 -0.0257914 0.013048 -0.0083387 0.00224503 -0.000641438 0.000320719 -0.000641438 0.00224503 -0.0083387 0.013048 -0.0257914 0.0140871 0.00381814 0.00158779 0.00290869 -0.00137021 -0.000177226 -0.00316062 0.00177645 -0.00393529 0.00156916 -0.00413538 0.00321588
SECONDARY_CARBON TERTIARY_PHOSPHORUS
-180
10
36
 -0.853572 -0.412663 0.383217 0.286307 0.508155 0.985277 0.985277 0.985277 0.207125 0.0821868 -0.293477 -0.519873 0.140179 -0.315753 0.684247 0.508155 0.985277 0.985277 0.985277 0.985277 0.985277 0.508155 0.684247 -0.315753 0.140179 -0.519873 -0.293477 0.0821868 0.207125 0.985277 0.985277 0.985277 0.508155 0.286307 0.383217 -0.412663
 0.00961752 0.0072195 -0.0171973 0.00800211 0.00431435 -0.00994317 0.00683105 -0.017381 0.016004 -0.00744239 -0.00127799 0.0215104 -0.0315766 0.037837 -0.0324156 0.0212599 -0.0134312 0.00383747 -0.00191874 0.00383747 -0.0134312 0.0212599 -0.0324156 0.037837 -0.0315766 0.0215104 -0.00127799 -0.00744239 0.016004 -0.017381 0.00683105 -0.00994317 0.00431435 0.00800211 -0.0171973 0.0072195
SECONDARY_CARBON PHOSPHORUS_W_OXYGEN
-180
10
36
 -0.655423 -0.39438 0.0369836 0.735954 1.16192 1.16192 1.16192 1.03698 0.793946 0.338014 0.0157943 -0.414035 -0.562354 -0.414035 0.047979 0.492916 1.03698 1.03698 1.16192 1.03698 1.03698 0.492916 0.047979 -0.414035 -0.562354 -0.414035 0.0157943 0.338014 0.793946 1.03698 1.16192 1.16192 1.16192 0.735954 0.0369836 -0.39438
 0.00823185 -0.00080115 0.00519203 -0.00391059 -0.00592974 0.00207142 -0.00235596 -0.000143924 -0.00415431 0.00398752 -0.003773 0.00464787 0.00207213 0.00486187 -0.00269788 0.00490503 -0.0109743 0.00634823 -0.00692228 0.00634823 -0.0109743 0.00490503 -0.00269788 0.00486187 0.00207213 0.00464787 -0.003773 0.00398752 -0.00415431 -0.000143924 -0.00235596 0.00207142 -0.00592974 -0.00391059 0.00519203 -0.00080115
SECONDARY_CARBON THIOL_SULFUR
-180
10
36
 -0.643507 -0.359322 0.349194 0.490523 0.759368 0.759368 1.30344 0.428375 0.525285 -0.135897 -0.599654 -0.547822 -0.354575 0.428375 1.12734 1.60447 1.60447 1.60447 1.60447 1.60447 1.60447 1.60447 1.12734 0.428375 -0.354575 -0.547822 -0.599654 -0.135897 0.525285 0.428375 1.30344 0.759368 0.759368 0.490523 0.349194 -0.359322
 0.00431391 0.00842331 -0.0125473 0.0077349 -0.0107413 0.0190996 -0.033013 0.0278045 -0.0198869 0.00625757 0.00670206 -0.00213049 0.0103048 -0.00370654 -0.000517448 -0.00753459 0.00202854 -0.000579584 0.000289792 -0.000579584 0.00202854 -0.00753459 -0.000517448 -0.00370654 0.0103048 -0.00213049 0.00670206 0.00625757 -0.0198869 0.0278045 -0.033013 0.0190996 -0.0107413 0.0077349 -0.0125473 0.00842331
SECONDARY_CARBON DOUBLE_BONDED_SULFUR_W_ONE_OXYGEN
-180
10
36
 -0.81766 -0.489356 0.129095 1.24304 0.942008 0.942008 0.942008 0.942008 0.765917 0.544068 -0.188326 -0.527814 -0.481238 -0.154902 0.544068 0.942008 1.24304 1.24304 1.24304 1.24304 1.24304 0.942008 0.544068 -0.154902 -0.481238 -0.527814 -0.188326 0.544068 0.765917 0.942008 0.942008 0.942008 0.942008 1.24304 0.129095 -0.489356
 0.0109094 -0.00212059 0.0149817 -0.0280767 0.0124266 -0.00356778 0.00184457 -0.0038105 0.00283197 -0.0102628 0.00758662 0.00349067 0.00161455 0.00683671 -0.00660334 0.00151484 -0.00527063 0.0015059 -0.000752948 0.0015059 -0.00527063 0.00151484 -0.00660334 0.00683671 0.00161455 0.00349067 0.00758662 -0.0102628 0.00283197 -0.0038105 0.00184457 -0.00356778 0.0124266 -0.0280767 0.0149817 -0.00212059
SECONDARY_CARBON SULPHONIC_SULFUR
-180
10
36
 -0.767898 -0.342423 0.180456 0.853872 1.39794 1.69897 1.69897 1.69897 1.22185 0.552842 0.0177288 -0.50515 -0.60206 -0.334454 -0.0253059 0.79588 1.22185 1.69897 1.69897 1.69897 1.22185 0.79588 -0.0253059 -0.334454 -0.60206 -0.50515 0.0177288 0.552842 1.22185 1.69897 1.69897 1.69897 1.39794 0.853872 0.180456 -0.342423
 0.0142678 -0.00300713 0.00360492 -0.00238033 -0.00184447 -0.00482408 0.00307898 -0.00749185 -0.00173887 0.00293419 -0.00196427 0.00565697 0.00489452 -0.00336408 0.0110543 -0.0101308 0.00575593 -0.00982377 0.00491189 -0.00982377 0.00575593 -0.0101308 0.0110543 -0.00336408 0.00489452 0.00565697 -0.00196427 0.00293419 -0.00173887 -0.00749185 0.00307898 -0.00482408 -0.00184447 -0.00238033 0.00360492 -0.00300713
ALKENE_CARBON ALKENE_CARBON
-180
10
36
 -0.912752 -0.339348 0.0970459 0.380103 0.509498 0.595479 0.675689 0.611178 0.522336 0.408392 0.545756 0.598056 0.677237 0.61654 0.510554 0.37854 0.104864 -0.345721 -0.911794 -0.345721 0.104864 0.37854 0.510554 0.61654 0.677237 0.598056 0.545756 0.408392 0.522336 0.611178 0.675689 0.595479 0.509498 0.380103 0.0970459 -0.339348
 0.0208467 -0.0072892 8.95017e-05 -0.00226906 -0.000232923 0.000595835 -0.00249663 0.000707368 -0.00179271 0.00495743 -0.00295855 0.00177292 -0.00252025 -8.46501e-05 0.000141568 -0.00204327 -0.00046829 -0.00669806 0.0203312 -0.00669806 -0.00046829 -0.00204327 0.000141568 -8.46501e-05 -0.00252025 0.00177292 -0.00295855 0.00495743 -0.00179271 0.000707368 -0.00249663 0.000595835 -0.000232923 -0.00226906 8.95017e-05 -0.0072892
ALKENE_CARBON ALKENE_CARBON_W_HYDROGEN
-180
10
36
 -1.1049 -0.331445 0.543616 1.23204 1.28755 1.48385 1.72689 1.62998 1.85182 1.72689 1.78488 1.72689 1.72689 1.28755 1.28755 1.06177 0.516032 -0.304523 -1.10857 -0.304523 0.516032 1.06177 1.28755 1.28755 1.72689 1.72689 1.78488 1.72689 1.85182 1.62998 1.72689 1.48385 1.28755 1.23204 0.543616 -0.331445
 0.025825 -0.00524242 0.00124086 -0.0109195 0.00446297 0.00151425 -0.00771537 0.00895033 -0.00896043 0.00608414 -0.00440031 0.00455804 -0.0103524 0.0104914 -0.00525337 -0.00302468 -0.00184568 -0.00608143 0.027162 -0.00608143 -0.00184568 -0.00302468 -0.00525337 0.0104914 -0.0103524 0.00455804 -0.00440031 0.00608414 -0.00896043 0.00895033 -0.00771537 0.00151425 0.00446297 -0.0109195 0.00124086 -0.00524242
ALKENE_CARBON AROMATIC_CARBON
-180
10
36
 -0.605302 -0.315656 -0.0393353 -0.0128243 0.0835058 0.193571 0.334422 0.4332 0.495847 0.464555 0.488423 0.41903 0.344873 0.192328 0.0857652 -0.0217581 -0.0337188 -0.317322 -0.602657 -0.317322 -0.0337188 -0.0217581 0.0857652 0.192328 0.344873 0.41903 0.488423 0.464555 0.495847 0.4332 0.334422 0.193571 0.0835058 -0.0128243 -0.0393353 -0.315656
 0.00948994 -0.00160112 -0.00388497 0.00215241 -0.000535521 0.000813781 -0.00087247 0.000151764 -0.00190249 0.00182186 -0.0020753 0.000883622 -0.00174496 0.00139291 -0.00106779 0.00282064 -0.00448102 -0.00119513 0.00915762 -0.00119513 -0.00448102 0.00282064 -0.00106779 0.00139291 -0.00174496 0.000883622 -0.0020753 0.00182186 -0.00190249 0.000151764 -0.00087247 0.000813781 -0.000535521 0.00215241 -0.00388497 -0.00160112
ALKENE_CARBON TERTIARY_NITROGEN
-180
10
36
 -0.867654 -0.473091 0.0511602 0.284619 0.598679 0.753266 0.782555 0.76604 0.943755 0.924662 0.915421 0.728792 0.792774 0.743926 0.516568 0.324943 0.0250887 -0.457297 -0.869008 -0.457297 0.0250887 0.324943 0.516568 0.743926 0.792774 0.728792 0.915421 0.924662 0.943755 0.76604 0.782555 0.753266 0.598679 0.284619 0.0511602 -0.473091
 0.0116634 0.000346959 -0.00526996 0.00328534 -0.00303533 -0.000712366 -0.00163307 0.00449638 -0.00469864 0.00248972 -0.00466909 0.00554334 -0.00246758 -0.00244287 0.00152852 -0.0015272 -0.00191349 -0.00177069 0.0132367 -0.00177069 -0.00191349 -0.0015272 0.00152852 -0.00244287 -0.00246758 0.00554334 -0.00466909 0.00248972 -0.00469864 0.00449638 -0.00163307 -0.000712366 -0.00303533 0.00328534 -0.00526996 0.000346959
ALKENE_CARBON SECONDARY_NITROGEN
-180
10
36
 -1.04663 -0.468898 0.660251 1.09482 1.41358 1.36243 1.43206 1.45137 1.53852 1.6177 1.6177 1.34663 1.34663 1.49276 1.34663 1.05343 0.65707 -0.438697 -1.05973 -0.438697 0.65707 1.05343 1.34663 1.49276 1.34663 1.34663 1.6177 1.6177 1.53852 1.45137 1.43206 1.36243 1.41358 1.09482 0.660251 -0.468898
 0.0131719 0.00832012 -0.0133673 0.00347423 -0.00747823 0.00424402 -0.00225054 0.0017383 -0.000631948 0.000311357 -0.00536436 0.00488206 0.00210011 -0.00451482 -0.00157621 0.00199507 -0.0125932 0.00641337 0.0154242 0.00641337 -0.0125932 0.00199507 -0.00157621 -0.00451482 0.00210011 0.00488206 -0.00536436 0.000311357 -0.000631948 0.0017383 -0.00225054 0.00424402 -0.00747823 0.00347423 -0.0133673 0.00832012
ALKENE_CARBON IMINE_NITROGEN
-180
10
36
 -1.14585 -0.13605 0.676863 0.977893 1.30889 1.25089 1.17626 1.27892 1.05707 1.02365 1.17626 1.27892 1.19974 1.45501 1.09329 1.02365 0.642101 -0.161986 -1.13616 -0.161986 0.642101 1.02365 1.09329 1.45501 1.19974 1.27892 1.17626 1.02365 1.05707 1.27892 1.17626 1.25089 1.30889 0.977893 0.676863 -0.13605
 0.0354498 -0.0103115 -0.00601674 0.0036655 -0.00684746 0.000385221 0.00430807 -0.00697975 0.00414026 0.00172421 0.000124952 -0.00522088 0.00984796 -0.0141038 0.00954702 -0.0065588 -0.00202665 -0.0106868 0.0345687 -0.0106868 -0.00202665 -0.0065588 0.00954702 -0.0141038 0.00984796 -0.00522088 0.000124952 0.00172421 0.00414026 -0.00697975 0.00430807 0.000385221 -0.00684746 0.0036655 -0.00601674 -0.0103115
ALKENE_CARBON NITRO_NITROGEN
-180
10
36
 -0.947085 -0.428571 0.199468 0.518723 0.600393 0.720368 0.98361 0.948847 0.761761 0.58567 0.807518 0.98361 0.948847 0.858671 0.557641 0.409578 0.211532 -0.427168 -0.94453 -0.427168 0.211532 0.409578 0.557641 0.858671 0.948847 0.98361 0.807518 0.58567 0.761761 0.948847 0.98361 0.720368 0.600393 0.518723 0.199468 -0.428571
 0.0163322 -0.00155354 -0.00354654 -0.00278734 0.000440812 0.00332241 -0.00513447 -0.000664736 -0.00134606 0.00670868 -0.00161227 -0.00300504 0.000981215 -0.0042447 0.00334637 3.72573e-05 -0.0064944 -0.000498919 0.0157703 -0.000498919 -0.0064944 3.72573e-05 0.00334637 -0.0042447 0.000981215 -0.00300504 -0.00161227 0.00670868 -0.00134606 -0.000664736 -0.00513447 0.00332241 0.000440812 -0.00278734 -0.00354654 -0.00155354
ALKENE_CARBON ETHER_OXYGEN
-180
10
36
 -1.12142 -0.314066 1.03961 1.53587 1.89995 1.54777 1.27799 1.22326 1.3965 1.41387 1.27156 1.15959 1.51301 1.64167 1.78185 1.45086 1.02128 -0.287747 -1.12778 -0.287747 1.02128 1.45086 1.78185 1.64167 1.51301 1.15959 1.27156 1.41387 1.3965 1.22326 1.27799 1.54777 1.89995 1.53587 1.03961 -0.314066
 0.0207222 0.00699688 -0.0159304 0.00527929 -0.0131173 0.00421399 0.00120592 0.00386432 -0.00298428 -0.00127938 -0.00147944 0.00901747 -0.00666693 0.00416518 -0.00930306 0.00477676 -0.0157187 0.00533072 0.0225357 0.00533072 -0.0157187 0.00477676 -0.00930306 0.00416518 -0.00666693 0.00901747 -0.00147944 -0.00127938 -0.00298428 0.00386432 0.00120592 0.00421399 -0.0131173 0.00527929 -0.0159304 0.00699688
ALKENE_CARBON TERTIARY_PHOSPHORUS
-180
10
36
 -0.347487 0.0599979 0.169142 0.236089 -0.0649408 0.0142404 -0.0997029 -0.0997029 0.11115 0.11115 -0.0997029 -0.0271522 -0.0649408 0.0599979 -0.0271522 0.0599979 0.41218 -0.0649408 -0.161851 -0.0649408 0.41218 0.0599979 -0.0271522 0.0599979 -0.0649408 -0.0271522 -0.0997029 0.11115 0.11115 -0.0997029 -0.0997029 0.0142404 -0.0649408 0.236089 0.169142 0.0599979
 0.0171029 -0.00975676 0.00402366 -0.00886974 0.00937669 -0.00582436 0.00233327 0.00332788 -0.0029936 -0.00400468 0.0063611 -0.00443549 0.0047605 -0.00484288 0.00188569 0.00775815 -0.0170164 0.0105491 -0.00236723 0.0105491 -0.0170164 0.00775815 0.00188569 -0.00484288 0.0047605 -0.00443549 0.0063611 -0.00400468 -0.0029936 0.00332788 0.00233327 -0.00582436 0.00937669 -0.00886974 0.00402366 -0.00975676
ALKENE_CARBON PHOSPHORUS_W_OXYGEN
-180
10
36
 -0.388699 0 0.181844 0.257564 0.117386 -0.0636691 -0.246291 -0.0222764 0.30103 0.324511 0.30103 -0.0330003 -0.252725 -0.144492 0.117386 0.278754 0.181844 -0.0734289 -0.283539 -0.0734289 0.181844 0.278754 0.117386 -0.144492 -0.252725 -0.0330003 0.30103 0.324511 0.30103 -0.0222764 -0.246291 -0.0636691 0.117386 0.257564 0.181844 0
 0.0152623 -0.00720261 0.0011368 -0.00371198 0.000757161 -0.00176922 0.00622567 0.00126474 -0.00532715 0.00205434 -0.00570795 0.00214452 0.0039882 0.00158018 -0.00109021 -0.00324993 -0.00140675 -0.000624808 0.00661571 -0.000624808 -0.00140675 -0.00324993 -0.00109021 0.00158018 0.0039882 0.00214452 -0.00570795 0.00205434 -0.00532715 0.00126474 0.00622567 -0.00176922 0.000757161 -0.00371198 0.0011368 -0.00720261
ALKENE_CARBON THIOL_SULFUR
-180
10
36
 -0.83643 -0.338907 0.387121 0.491857 0.411034 0.290211 0.394947 0.284051 0.237682 0.200811 0.19579 0.3028 0.335969 0.309235 0.544245 0.454068 0.364457 -0.34899 -0.810651 -0.34899 0.364457 0.454068 0.544245 0.309235 0.335969 0.3028 0.19579 0.200811 0.237682 0.284051 0.394947 0.290211 0.411034 0.491857 0.387121 -0.338907
 0.0136712 0.00250891 -0.00999658 0.000199849 -0.00193633 0.00514552 -0.00511229 0.00236579 -0.000479259 0.000121087 0.00190594 -0.00102299 -0.00224449 0.0064068 -0.00767806 0.00479421 -0.0114648 0.00363492 0.0120324 0.00363492 -0.0114648 0.00479421 -0.00767806 0.0064068 -0.00224449 -0.00102299 0.00190594 0.000121087 -0.000479259 0.00236579 -0.00511229 0.00514552 -0.00193633 0.000199849 -0.00999658 0.00250891
ALKENE_CARBON DOUBLE_BONDED_SULFUR_W_ONE_OXYGEN
-180
10
36
 -0.39384 0.0428525 0.373846 0.741823 0.315854 -0.19603 -0.286206 0.0148238 0.0148238 0.105 -0.123479 0.0148238 -0.19603 -0.123479 0.315854 0.616884 0.440793 -0.103276 -0.29957 -0.103276 0.440793 0.616884 0.315854 -0.123479 -0.19603 0.0148238 -0.123479 0.105 0.0148238 0.0148238 -0.286206 -0.19603 0.315854 0.741823 0.373846 0.0428525
 0.0167004 -0.00719922 0.00575453 -0.0135999 0.00100823 0.00441208 0.00664585 -0.0075231 0.00538473 -0.00860522 0.00991679 -0.00905502 0.00535391 0.0046436 -0.0019214 -0.00525616 -0.00568124 0.00590252 0.00293758 0.00590252 -0.00568124 -0.00525616 -0.0019214 0.0046436 0.00535391 -0.00905502 0.00991679 -0.00860522 0.00538473 -0.0075231 0.00664585 0.00441208 0.00100823 -0.0135999 0.00575453 -0.00719922
ALKENE_CARBON SULPHONIC_SULFUR
-180
10
36
 -0.347986 -0.127541 0.0966491 0.00209299 0.133372 0.0213981 0.0627908 0.0737862 0.052067 0.0737862 -0.0427194 0.0966491 0.108548 0.120783 -0.0253453 0.0850672 0.0416015 -0.1133 -0.339471 -0.1133 0.0416015 0.0850672 -0.0253453 0.120783 0.108548 0.0966491 -0.0427194 0.0737862 0.052067 0.0737862 0.0627908 0.0213981 0.133372 0.00209299 0.0966491 -0.127541
 0.00660748 1.17636e-05 -0.00642987 0.00658296 -0.00635188 0.0042294 -0.00136372 -0.000598336 0.00179419 -0.00397212 0.00580081 -0.00387867 0.00206571 -0.00436407 0.00588881 -0.00379874 7.34756e-05 -0.00318133 0.00837577 -0.00318133 7.34756e-05 -0.00379874 0.00588881 -0.00436407 0.00206571 -0.00387867 0.00580081 -0.00397212 0.00179419 -0.000598336 -0.00136372 0.0042294 -0.00635188 0.00658296 -0.00642987 1.17636e-05
ALKENE_CARBON_W_HYDROGEN ALKENE_CARBON_W_HYDROGEN
-180
10
36
 -1.46282 -0.223318 1.64591 1.94694 1.94694 1.64591 1.64591 1.64591 1.94694 1.94694 1.94694 1.94694 1.94694 1.94694 1.46982 1.64591 1.94694 0.415464 -0.373203 0.415464 1.94694 1.64591 1.46982 1.94694 1.94694 1.94694 1.94694 1.94694 1.94694 1.64591 1.64591 1.64591 1.94694 1.94694 1.64591 -0.223318
 0.0333233 0.00772354 -0.0264337 0.0039191 -0.00730453 0.0072372 -0.00358249 0.00709274 -0.00672669 0.0017522 -0.00028213 -0.000623686 0.00277687 -0.0104838 0.0105311 0.00755224 -0.0332437 0.0154721 0.015924 0.0154721 -0.0332437 0.00755224 0.0105311 -0.0104838 0.00277687 -0.000623686 -0.00028213 0.0017522 -0.00672669 0.00709274 -0.00358249 0.0072372 -0.00730453 0.0039191 -0.0264337 0.00772354
ALKENE_CARBON_W_HYDROGEN AROMATIC_CARBON
-180
10
36
 -0.917274 -0.431965 0.0332974 0.216019 0.426873 0.798484 1.21602 1.85284 1.7279 2.02893 2.02893 1.55181 0.98754 0.811449 0.317125 0.222753 0.0444052 -0.43645 -0.901252 -0.43645 0.0444052 0.222753 0.317125 0.811449 0.98754 1.55181 2.02893 2.02893 1.7279 1.85284 1.21602 0.798484 0.426873 0.216019 0.0332974 -0.431965
 0.0163086 -0.00349862 -0.00351685 0.000613566 0.00275048 -0.00197 0.00788501 -0.0164129 0.0120607 -0.00627199 -0.00503459 -0.00221692 0.00867326 -0.0091853 0.00897402 -0.00271374 -0.00315752 -0.00280666 0.0153474 -0.00280666 -0.00315752 -0.00271374 0.00897402 -0.0091853 0.00867326 -0.00221692 -0.00503459 -0.00627199 0.0120607 -0.0164129 0.00788501 -0.00197 0.00275048 0.000613566 -0.00351685 -0.00349862
ALKENE_CARBON_W_HYDROGEN TERTIARY_NITROGEN
-180
10
36
 -1.06177 -0.365062 0.480036 0.919369 0.822459 1.2204 0.919369 1.04431 1.52143 1.2204 1.52143 0.822459 0.919369 1.52143 0.919369 1.04431 0.822459 -0.304646 -1.09662 -0.304646 0.822459 1.04431 0.919369 1.52143 0.919369 0.822459 1.52143 1.2204 1.52143 1.04431 0.919369 1.2204 0.822459 0.919369 0.480036 -0.365062
 0.0222306 -0.00265874 -0.00269226 -0.0109181 0.0141903 -0.016152 0.00847934 0.00779271 -0.0185192 0.0195952 -0.0237378 0.0153561 0.0100663 -0.0253121 0.0189351 -0.0068082 -0.0125095 0.00253092 0.0224937 0.00253092 -0.0125095 -0.0068082 0.0189351 -0.0253121 0.0100663 0.0153561 -0.0237378 0.0195952 -0.0185192 0.00779271 0.00847934 -0.016152 0.0141903 -0.0109181 -0.00269226 -0.00265874
ALKENE_CARBON_W_HYDROGEN SECONDARY_NITROGEN
-180
10
36
 -1.21829 -0.489356 0.531834 1.13389 1.13389 1.13389 1.13389 1.13389 1.13389 1.13389 1.13389 1.13389 1.13389 0.832864 1.13389 1.13389 1.13389 0.133894 -0.956012 0.133894 1.13389 1.13389 1.13389 0.832864 1.13389 1.13389 1.13389 1.13389 1.13389 1.13389 1.13389 1.13389 1.13389 1.13389 0.531834 -0.489356
 0.0218971 -5.81222e-05 -0.00412921 -0.00857282 0.00229687 -0.000614666 0.000161794 -3.25117e-05 -3.17477e-05 0.000159503 -0.000606263 0.00226555 -0.00845593 0.0134964 -0.00940597 0.00606569 -0.0148568 -0.00663847 0.0360164 -0.00663847 -0.0148568 0.00606569 -0.00940597 0.0134964 -0.00845593 0.00226555 -0.000606263 0.000159503 -3.17477e-05 -3.25117e-05 0.000161794 -0.000614666 0.00229687 -0.00857282 -0.00412921 -5.81222e-05
ALKENE_CARBON_W_HYDROGEN IMINE_NITROGEN
-180
10
36
 -1.49493 -0.1418 1.40843 1.40843 1.70946 1.70946 1.70946 1.70946 1.70946 1.70946 1.70946 1.70946 1.40843 1.70946 1.70946 1.70946 1.70946 1.70946 -0.0898821 1.70946 1.70946 1.70946 1.70946 1.70946 1.40843 1.70946 1.70946 1.70946 1.70946 1.70946 1.70946 1.70946 1.70946 1.40843 1.40843 -0.1418
 0.0409345 -0.000681031 -0.0263847 0.013206 -0.0083774 0.00224183 -0.000589926 0.000117874 0.000118431 -0.000591596 0.00224796 -0.00840022 0.0132911 -0.00864074 0.00321004 -0.0041994 0.0135876 -0.0501509 0.0790557 -0.0501509 0.0135876 -0.0041994 0.00321004 -0.00864074 0.0132911 -0.00840022 0.00224796 -0.000591596 0.000118431 0.000117874 -0.000589926 0.00224183 -0.0083774 0.013206 -0.0263847 -0.000681031
ALKENE_CARBON_W_HYDROGEN NITRO_NITROGEN
-180
10
36
 -0.989005 -0.290035 0.823909 0.522879 0.823909 0.823909 0.823909 0.522879 0.823909 0.823909 0.823909 0.823909 0.346787 0.823909 0.221849 0.823909 0.522879 -0.255273 -1.07372 -0.255273 0.522879 0.823909 0.221849 0.823909 0.346787 0.823909 0.823909 0.823909 0.823909 0.522879 0.823909 0.823909 0.823909 0.522879 0.823909 -0.290035
 0.0163809 0.00917646 -0.0281883 0.0186784 -0.0104018 0.004867 -0.00906618 0.0133359 -0.00815393 0.00121798 0.00328199 -0.0143459 0.0254745 -0.0302975 0.0309647 -0.0213139 0.000105723 -0.00773622 0.0284215 -0.00773622 0.000105723 -0.0213139 0.0309647 -0.0302975 0.0254745 -0.0143459 0.00328199 0.00121798 -0.00815393 0.0133359 -0.00906618 0.004867 -0.0104018 0.0186784 -0.0281883 0.00917646
ALKENE_CARBON_W_HYDROGEN ETHER_OXYGEN
-180
10
36
 -0.269996 -0.667936 -0.0939045 0.207125 0.207125 0.508155 0.508155 0.508155 0.508155 0.508155 0.508155 0.508155 0.508155 0.508155 0.508155 0.207125 -0.667936 0.0310342 -0.667936 0.207125 0.508155 0.508155 0.508155 0.508155 0.508155 0.508155 0.508155 0.508155 0.508155 0.508155 0.207125 0.207125 -0.0939045 -0.667936 -0.269996 0.508155
 0.00922645 0.0138646 -0.00636669 -0.00477794 0.00741667 -0.00682694 0.00182927 -0.000490154 0.000131345 -3.52267e-05 9.56165e-06 -3.01985e-06 2.51775e-06 -7.05115e-06 2.56868e-05 -0.0181575 0.0381624 -0.0400503 0.0381624 -0.0181575 2.56868e-05 -7.05115e-06 2.51775e-06 -3.01985e-06 9.56165e-06 -3.52267e-05 0.000131345 -0.000490154 0.00182927 -0.00682694 0.00741667 -0.00477794 -0.00636669 0.0138646 0.00922645 -0.0279578
ALKENE_CARBON_W_HYDROGEN PHOSPHORUS_W_OXYGEN
-180
10
36
 0.357511 0.135663 0.232573 -0.0104654 0.135663 -0.42064 -0.466397 0.357511 0.357511 0.0564814 0.533603 -0.0104654 0.357511 0.232573 0.357511 0.135663 0.232573 -0.11961 -0.596731 -0.11961 0.232573 0.135663 0.357511 0.232573 0.357511 -0.0104654 0.533603 0.0564814 0.357511 0.357511 -0.466397 -0.42064 0.135663 -0.0104654 0.232573 0.135663
 -0.0118851 0.0104592 -0.0108262 0.0124489 -0.0156193 0.00788245 0.0147222 -0.0145912 -0.00579201 0.0196974 -0.0263086 0.0242655 -0.0160306 0.010282 -0.0101048 0.00932975 -0.00808874 -0.00392035 0.0162738 -0.00392035 -0.00808874 0.00932975 -0.0101048 0.010282 -0.0160306 0.0242655 -0.0263086 0.0196974 -0.00579201 -0.0145912 0.0147222 0.00788245 -0.0156193 0.0124489 -0.0108262 0.0104592
ALKENE_CARBON_W_HYDROGEN SULPHONIC_SULFUR
-180
10
36
 1.02119 0.322219 0.176091 0.0211893 -0.124939 -0.30103 -0.359022 -0.20926 -0.0579919 0.118099 0.720159 0.322219 0.544068 0.720159 0.322219 0.243038 0.176091 -0.321233 -0.547012 -0.321233 0.176091 0.243038 0.322219 0.720159 0.544068 0.322219 0.720159 0.118099 -0.0579919 -0.20926 -0.359022 -0.30103 -0.124939 0.0211893 0.176091 0.322219
 -0.0293807 0.0168232 -0.00474157 0.00161665 -0.00119859 0.00137992 0.00276485 2.59127e-05 -0.00277818 0.0125762 -0.0219687 0.0152984 -0.00203747 -0.00989392 0.00717128 0.000334329 -0.00777453 0.00494111 0.00430282 0.00494111 -0.00777453 0.000334329 0.00717128 -0.00989392 -0.00203747 0.0152984 -0.0219687 0.0125762 -0.00277818 2.59127e-05 0.00276485 0.00137992 -0.00119859 0.00161665 -0.00474157 0.0168232
AROMATIC_CARBON AROMATIC_CARBON
-180
10
36
 -0.596244 -0.0986596 0.233969 0.0470876 -0.0262821 0.0262791 0.158905 0.259275 0.213952 0.0551553 0.213952 0.300234 0.125736 0.0237468 -0.0482208 0.100913 0.20237 -0.108081 -0.585202 -0.108081 0.20237 0.100913 -0.0482208 0.0237468 0.125736 0.300234 0.213952 0.0551553 0.213952 0.259275 0.158905 0.0262791 -0.0262821 0.0470876 0.233969 -0.0986596
 0.0174188 -0.0049825 -0.0073861 0.00335626 0.000771767 0.00111252 -0.000417994 -0.00137585 -0.00282023 0.00584834 -0.00151748 -0.00412935 0.00238814 -0.00107271 0.00370404 -0.000477376 -0.00465509 -0.00561679 0.017122 -0.00561679 -0.00465509 -0.000477376 0.00370404 -0.00107271 0.00238814 -0.00412935 -0.00151748 0.00584834 -0.00282023 -0.00137585 -0.000417994 0.00111252 0.000771767 0.00335626 -0.0073861 -0.0049825
AROMATIC_CARBON TERTIARY_NITROGEN
-180
10
36
 -0.423241 -0.170269 0.080229 0.234989 0.210165 0.0579526 0.0385654 0.062699 0.0165599 -0.0374442 0.0148467 0.0551294 0.0349687 0.0458493 0.208827 0.237837 0.0902826 -0.177466 -0.40607 -0.177466 0.0902826 0.237837 0.208827 0.0458493 0.0349687 0.0551294 0.0148467 -0.0374442 0.0165599 0.062699 0.0385654 0.0579526 0.210165 0.234989 0.080229 -0.170269
 0.00863938 -0.00210047 -0.000385919 -0.00210015 -0.00198851 0.00241083 0.00031472 -0.00105846 -0.00029726 0.0017756 -0.000427429 -0.000786374 -5.36819e-05 0.00286358 -0.00227482 -0.00180239 -0.00110946 -0.000971426 0.00734384 -0.000971426 -0.00110946 -0.00180239 -0.00227482 0.00286358 -5.36819e-05 -0.000786374 -0.000427429 0.0017756 -0.00029726 -0.00105846 0.00031472 0.00241083 -0.00198851 -0.00210015 -0.000385919 -0.00210047
AROMATIC_CARBON SECONDARY_NITROGEN
-180
10
36
 -0.679399 -0.37739 -0.107237 0.0706829 0.125285 0.396213 0.476948 0.564618 0.619356 0.606582 0.612922 0.526353 0.458659 0.318326 0.112993 0.06522 -0.0809081 -0.374113 -0.658714 -0.374113 -0.0809081 0.06522 0.112993 0.318326 0.458659 0.526353 0.612922 0.606582 0.619356 0.564618 0.476948 0.396213 0.125285 0.0706829 -0.107237 -0.37739
 0.0106582 -0.0031959 0.000214088 -0.00319447 0.0051647 -0.00448478 0.00136282 -0.000550448 -0.00113686 0.00104712 -0.00190474 0.000997265 -0.000951792 -0.00154846 0.00324561 -0.00198033 -0.00122562 -0.00194178 0.00950894 -0.00194178 -0.00122562 -0.00198033 0.00324561 -0.00154846 -0.000951792 0.000997265 -0.00190474 0.00104712 -0.00113686 -0.000550448 0.00136282 -0.00448478 0.0051647 -0.00319447 0.000214088 -0.0031959
AROMATIC_CARBON IMINE_NITROGEN
-180
10
36
 -0.746524 -0.194468 0.0850223 0.22743 0.0449051 0.124086 0.202247 0.430256 0.363309 0.233961 0.534991 0.202247 0.233961 0.14502 0.104115 0.261114 0.134427 -0.232052 -0.710671 -0.232052 0.134427 0.261114 0.104115 0.14502 0.233961 0.202247 0.534991 0.233961 0.363309 0.430256 0.202247 0.124086 0.0449051 0.22743 0.0850223 -0.194468
 0.0215789 -0.0100343 0.00220457 -0.00700888 0.00633493 -0.00262843 0.00411757 -0.00485094 -0.00241116 0.0107515 -0.0147723 0.0103112 -0.00460498 0.000869386 0.0040096 -0.00503359 -0.000896305 -0.00576875 0.0172429 -0.00576875 -0.000896305 -0.00503359 0.0040096 0.000869386 -0.00460498 0.0103112 -0.0147723 0.0107515 -0.00241116 -0.00485094 0.00411757 -0.00262843 0.00633493 -0.00700888 0.00220457 -0.0100343
AROMATIC_CARBON NITRO_NITROGEN
-180
10
36
 -0.817955 -0.467053 0.0769104 0.348906 0.290058 0.446845 0.742755 0.872241 0.716426 0.645845 0.668122 0.952338 0.739375 0.446845 0.286484 0.336747 0.0761787 -0.478007 -0.806612 -0.478007 0.0761787 0.336747 0.286484 0.446845 0.739375 0.952338 0.668122 0.645845 0.716426 0.872241 0.742755 0.446845 0.290058 0.348906 0.0769104 -0.467053
 0.00993842 0.00117725 -0.00306371 -0.00524047 0.00417504 0.00147832 -0.00174084 -0.00450041 0.00262438 -0.00088307 0.00647935 -0.0093179 0.000961526 0.000697711 0.00417785 -0.00477165 -0.00374117 0.00211936 0.00879849 0.00211936 -0.00374117 -0.00477165 0.00417785 0.000697711 0.000961526 -0.0093179 0.00647935 -0.00088307 0.00262438 -0.00450041 -0.00174084 0.00147832 0.00417504 -0.00524047 -0.00306371 0.00117725
AROMATIC_CARBON ETHER_OXYGEN
-180
10
36
 -0.905827 -0.372745 0.510713 0.911059 1.0782 0.823909 0.460895 0.272847 0.117113 0.0368026 0.148255 0.338639 0.595205 1.036 1.02803 0.917133 0.49655 -0.390875 -0.889906 -0.390875 0.49655 0.917133 1.02803 1.036 0.595205 0.338639 0.148255 0.0368026 0.117113 0.272847 0.460895 0.823909 1.0782 0.911059 0.510713 -0.372745
 0.0141003 0.00378437 -0.0082152 8.9763e-05 -0.00613643 -0.000829433 0.00293055 -0.000394877 0.000587833 0.00256892 0.000642294 -0.000402234 0.00493758 -0.00829448 0.00131465 -0.00313974 -0.00733694 0.00447703 0.0127324 0.00447703 -0.00733694 -0.00313974 0.00131465 -0.00829448 0.00493758 -0.000402234 0.000642294 0.00256892 0.000587833 -0.000394877 0.00293055 -0.000829433 -0.00613643 8.9763e-05 -0.0082152 0.00378437
AROMATIC_CARBON TERTIARY_PHOSPHORUS
-180
10
36
 -0.207765 -0.114822 0.130691 0.0515098 0.122091 0.166903 0.157563 -0.0215973 -0.183176 -0.0946182 -0.219557 -0.0276714 0.238596 0.216877 0.157563 0.0101171 0.081473 -0.0336618 -0.215662 -0.0336618 0.081473 0.0101171 0.157563 0.216877 0.238596 -0.0276714 -0.219557 -0.0946182 -0.183176 -0.0215973 0.157563 0.166903 0.122091 0.0515098 0.130691 -0.114822
 0.000892218 0.00379219 -0.00690686 0.00435363 -0.0015219 0.000187845 -0.00247862 -0.000462574 0.00538382 -0.00606448 0.00606432 0.000816665 -0.00486804 0.00137625 -0.00289265 0.00490641 -0.00360489 -0.00167629 0.00629815 -0.00167629 -0.00360489 0.00490641 -0.00289265 0.00137625 -0.00486804 0.000816665 0.00606432 -0.00606448 0.00538382 -0.000462574 -0.00247862 0.000187845 -0.0015219 0.00435363 -0.00690686 0.00379219
AROMATIC_CARBON PHOSPHORUS_W_OXYGEN
-180
10
36
 -0.0499323 -0.0471304 -0.0499323 -0.0104903 -0.01957 0.0179464 0.0146932 0.0295283 0.0829926 0.139632 0.0362879 -0.00895839 0.00666539 0.00507748 -0.0650278 -0.00587828 -0.026994 0.00191896 -0.0582312 0.00191896 -0.026994 -0.00587828 -0.0650278 0.00507748 0.00666539 -0.00895839 0.0362879 0.139632 0.0829926 0.0295283 0.0146932 0.0179464 -0.01957 -0.0104903 -0.0499323 -0.0471304
 0.000296893 -0.000425671 0.00106956 -0.00131794 0.00129089 -0.00104986 0.000462388 0.000285602 0.000712961 -0.00294694 0.00147577 0.000529721 5.75466e-05 -0.00179261 0.00300185 -0.00245949 0.00202019 -0.00261957 0.00311429 -0.00261957 0.00202019 -0.00245949 0.00300185 -0.00179261 5.75466e-05 0.000529721 0.00147577 -0.00294694 0.000712961 0.000285602 0.000462388 -0.00104986 0.00129089 -0.00131794 0.00106956 -0.000425671
AROMATIC_CARBON THIOL_SULFUR
-180
10
36
 -0.596652 -0.292344 0.178247 0.413257 0.381072 0.296751 0.256133 0.123508 -0.106268 -0.194336 0 0.191408 0.233469 0.32308 0.5272 0.402261 0.12926 -0.285713 -0.574318 -0.285713 0.12926 0.402261 0.5272 0.32308 0.233469 0.191408 0 -0.194336 -0.106268 0.123508 0.256133 0.296751 0.381072 0.413257 0.178247 -0.292344
 0.00857805 0.00110236 -0.00301052 -0.00319509 -0.000240795 0.0010301 -0.00125744 -0.00152081 0.00151163 0.00397679 -0.000474622 -0.00225397 0.000529692 0.00298817 -0.0056118 -0.000284479 -0.00213403 0.000302292 0.00850699 0.000302292 -0.00213403 -0.000284479 -0.0056118 0.00298817 0.000529692 -0.00225397 -0.000474622 0.00397679 0.00151163 -0.00152081 -0.00125744 0.0010301 -0.000240795 -0.00319509 -0.00301052 0.00110236
AROMATIC_CARBON DOUBLE_BONDED_SULFUR_W_ONE_OXYGEN
-180
10
36
 -0.145779 -0.107515 -0.0527761 0.24182 0.393088 0.13983 0.216996 -0.101763 -0.185743 -0.343973 -0.107515 -0.0655503 0.296177 0.411571 0.310901 0.375359 -0.0396146 -0.15612 -0.204425 -0.15612 -0.0396146 0.375359 0.310901 0.411571 0.296177 -0.0655503 -0.107515 -0.343973 -0.185743 -0.101763 0.216996 0.13983 0.393088 0.24182 -0.0527761 -0.107515
 0.00177056 -0.00124526 0.00419892 -0.00115899 -0.00816265 0.0095381 -0.0101644 0.00736382 -0.00520422 0.00899808 -0.00710683 0.00775965 -0.00474598 -0.0035558 0.00600536 -0.010558 0.00746063 -0.00137649 0.00213739 -0.00137649 0.00746063 -0.010558 0.00600536 -0.0035558 -0.00474598 0.00775965 -0.00710683 0.00899808 -0.00520422 0.00736382 -0.0101644 0.0095381 -0.00816265 -0.00115899 0.00419892 -0.00124526
AROMATIC_CARBON SULPHONIC_SULFUR
-180
10
36
 0.034569 -0.0419543 -0.181722 -0.14347 0.0577712 0.250049 0.288838 0.136952 -0.046838 -0.133925 -0.0782787 0.123396 0.287338 0.27117 0.0246418 -0.156599 -0.164607 -0.0341673 0.0498986 -0.0341673 -0.164607 -0.156599 0.0246418 0.27117 0.287338 0.123396 -0.0782787 -0.133925 -0.046838 0.136952 0.288838 0.250049 0.0577712 -0.14347 -0.181722 -0.0419543
 -0.00172621 -0.00113898 0.00248749 0.00187011 -0.000188502 -0.00165392 -0.00240515 -0.000166004 0.0011549 0.00134862 0.00201462 -0.000645401 -0.00169695 -0.00337344 0.00136912 0.00181419 0.00176806 -0.000579574 -0.00223219 -0.000579574 0.00176806 0.00181419 0.00136912 -0.00337344 -0.00169695 -0.000645401 0.00201462 0.00134862 0.0011549 -0.000166004 -0.00240515 -0.00165392 -0.000188502 0.00187011 0.00248749 -0.00113898
AROMATIC_CARBON IODINE_ATOM
-180
10
36
 0.823909 0.522879 0.522879 0.823909 0.522879 0.522879 -0.130334 -0.352183 -0.477121 -0.290035 -0.537819 -0.290035 -0.0211893 0.346787 0.522879 0.823909 0.522879 0.522879 0.823909 0.522879 0.522879 0.823909 0.522879 0.346787 -0.0211893 -0.290035 -0.537819 -0.290035 -0.477121 -0.352183 -0.130334 0.522879 0.522879 0.823909 0.522879 0.522879
 -0.0119816 0.0059014 0.00643779 -0.0135908 0.0118016 -0.015554 0.0112215 -0.00345023 0.00839401 -0.0114043 0.0111308 -0.00338482 0.00367212 -0.00535579 0.00623789 -0.0120994 0.00603628 0.00601612 -0.012039 0.00601612 0.00603628 -0.0120994 0.00623789 -0.00535579 0.00367212 -0.00338482 0.0111308 -0.0114043 0.00839401 -0.00345023 0.0112215 -0.015554 0.0118016 -0.0135908 0.00643779 0.0059014
TERTIARY_NITROGEN TERTIARY_NITROGEN
-180
10
36
 -0.0850108 1.31293 0.613959 0.409839 0.710869 0.0824803 -0.266854 -0.164192 -0.231139 -0.419465 -0.320539 -0.386041 -0.377267 0.233748 0.710869 1.31293 1.31293 1.31293 0.358687 1.31293 1.31293 1.31293 0.710869 0.233748 -0.377267 -0.386041 -0.320539 -0.419465 -0.231139 -0.164192 -0.266854 0.0824803 0.710869 0.409839 0.613959 1.31293
 0.0686106 -0.0533449 0.0189542 0.00721915 -0.0175218 0.00710278 0.0058539 -0.00339857 -0.00243619 0.00586057 -0.00377105 -0.000642 0.0107956 -0.00640584 0.00679416 -0.0132745 0.0101802 -0.0274463 0.0423504 -0.0274463 0.0101802 -0.0132745 0.00679416 -0.00640584 0.0107956 -0.000642 -0.00377105 0.00586057 -0.00243619 -0.00339857 0.0058539 0.00710278 -0.0175218 0.00721915 0.0189542 -0.0533449
TERTIARY_NITROGEN SECONDARY_NITROGEN
-180
10
36
 1.12494 1.12494 0.823909 0.823909 0.279841 -0.153815 -0.366423 -0.431364 -0.393575 -0.466126 -0.290035 -0.306425 0.124939 1.12494 0.823909 1.12494 1.12494 1.12494 1.12494 1.12494 1.12494 1.12494 0.823909 1.12494 0.124939 -0.306425 -0.290035 -0.466126 -0.393575 -0.431364 -0.366423 -0.153815 0.279841 0.823909 0.823909 1.12494
 0.00391594 -0.00783189 0.00934981 -0.0115056 0.00402834 0.00201697 0.00116665 0.00217648 -0.00370879 0.00603832 -0.00552598 0.00451671 0.0143244 -0.0276961 0.0183981 -0.00977276 0.00263113 -0.000751751 0.000375875 -0.000751751 0.00263113 -0.00977276 0.0183981 -0.0276961 0.0143244 0.00451671 -0.00552598 0.00603832 -0.00370879 0.00217648 0.00116665 0.00201697 0.00402834 -0.0115056 0.00934981 -0.00783189
TERTIARY_NITROGEN IMINE_NITROGEN
-180
10
36
 -0.947808 -0.360616 0.012965 0.401145 0.656418 0.753328 0.878266 0.577236 0.878266 0.878266 0.313995 0.577236 0.656418 1.05436 0.656418 0.51029 0.151268 -0.325854 -0.947808 -0.325854 0.151268 0.51029 0.656418 1.05436 0.656418 0.577236 0.313995 0.878266 0.878266 0.577236 0.878266 0.753328 0.656418 0.401145 0.012965 -0.360616
 0.0224114 -0.00959116 0.00313657 -0.00207914 -0.00279448 0.00375532 -0.0105451 0.0128668 -0.00479848 -0.0117347 0.0178808 -0.0101379 0.0116272 -0.0172452 0.00960095 -0.00604984 0.00182479 -0.00833527 0.0228263 -0.00833527 0.00182479 -0.00604984 0.00960095 -0.0172452 0.0116272 -0.0101379 0.0178808 -0.0117347 -0.00479848 0.0128668 -0.0105451 0.00375532 -0.00279448 -0.00207914 0.00313657 -0.00959116
TERTIARY_NITROGEN NITRO_NITROGEN
-180
10
36
 -0.712981 -0.557093 -0.297456 0.266816 1.00718 1.18327 1.78533 1.78533 1.30821 1.08636 1.30821 1.78533 1.78533 1.18327 0.609239 0.132117 -0.354549 -0.532733 -0.634626 -0.532733 -0.354549 0.132117 0.609239 1.18327 1.78533 1.78533 1.30821 1.08636 1.30821 1.78533 1.78533 1.18327 1.00718 0.266816 -0.297456 -0.557093
 0.00495034 -0.000547417 0.00346429 0.00496831 -0.0127721 0.0122636 -0.0107244 -0.00548973 0.00405604 0.00458194 0.00423806 -0.00621782 -0.00799406 0.00207047 0.0013939 -0.00183148 0.00535929 -0.00109673 0.00360514 -0.00109673 0.00535929 -0.00183148 0.0013939 0.00207047 -0.00799406 -0.00621782 0.00423806 0.00458194 0.00405604 -0.00548973 -0.0107244 0.0122636 -0.0127721 0.00496831 0.00346429 -0.000547417
TERTIARY_NITROGEN ETHER_OXYGEN
-180
10
36
 0.675846 0.374816 0.675846 0.307869 0.307869 -0.148063 -0.189455 -0.365546 -0.579426 -0.673107 -0.262006 0.675846 1.15297 1.15297 1.15297 1.15297 1.15297 1.15297 1.15297 1.15297 1.15297 1.15297 1.15297 1.15297 1.15297 0.675846 -0.262006 -0.673107 -0.579426 -0.365546 -0.189455 -0.148063 0.307869 0.307869 0.675846 0.374816
 -0.0180283 0.0179947 -0.0178271 0.0131731 -0.0127869 0.0106184 -0.00481428 0.000556816 0.000319698 0.00537632 0.00846197 -0.00761918 -0.0056291 0.00150832 -0.000404162 0.000108332 -2.91663e-05 8.33324e-06 -4.16662e-06 8.33324e-06 -2.91663e-05 0.000108332 -0.000404162 0.00150832 -0.0056291 -0.00761918 0.00846197 0.00537632 0.000319698 0.000556816 -0.00481428 0.0106184 -0.0127869 0.0131731 -0.0178271 0.0179947
TERTIARY_NITROGEN TERTIARY_PHOSPHORUS
-180
10
36
 0.897016 0.0731071 0.118865 0.0519178 -0.269316 -0.144377 -0.144377 0.0953835 0.332744 0.260194 0.332744 0.198046 -0.259331 -0.464712 -0.249112 0.170017 0.332744 0.897016 0.675167 0.897016 0.332744 0.170017 -0.249112 -0.464712 -0.259331 0.198046 0.332744 0.260194 0.332744 0.0953835 -0.144377 -0.144377 -0.269316 0.0519178 0.118865 0.0731071
 -0.0366357 0.023837 -0.00653217 -0.00447053 0.00915711 -0.00538759 0.0048969 0.000185586 -0.00578321 0.00435257 -0.002921 -0.00510352 0.00397438 0.00432579 0.00398127 -0.00803911 0.0127911 -0.0190325 0.0161717 -0.0190325 0.0127911 -0.00803911 0.00398127 0.00432579 0.00397438 -0.00510352 -0.002921 0.00435257 -0.00578321 0.000185586 0.0048969 -0.00538759 0.00915711 -0.00447053 -0.00653217 0.023837
TERTIARY_NITROGEN PHOSPHORUS_W_OXYGEN
-180
10
36
 -0.407832 -0.235592 -0.119197 0.158055 0.295025 0.262143 0.357924 0.393156 0.363601 0.0597231 -0.0694526 -0.0999777 -0.208904 -0.311888 -0.185338 0.0540829 0.295025 0.295025 0.285373 0.295025 0.295025 0.0540829 -0.185338 -0.311888 -0.208904 -0.0999777 -0.0694526 0.0597231 0.363601 0.393156 0.357924 0.262143 0.295025 0.158055 -0.119197 -0.235592
 0.00694113 -0.00354789 0.00389977 -0.00239975 -0.0027177 0.00307948 -0.00188053 0.000809755 -0.00524575 0.00371387 0.000872381 -0.00128435 -0.000439032 0.003397 0.00062311 0.000882787 -0.00406299 0.000912676 -0.000166796 0.000912676 -0.00406299 0.000882787 0.00062311 0.003397 -0.000439032 -0.00128435 0.000872381 0.00371387 -0.00524575 0.000809755 -0.00188053 0.00307948 -0.0027177 -0.00239975 0.00389977 -0.00354789
TERTIARY_NITROGEN THIOL_SULFUR
-180
10
36
 0.975176 0.975176 0.975176 0.975176 0.975176 0.498055 -0.0248236 -0.170952 -0.543338 -0.658292 -0.386551 -0.439797 0.0720864 0.975176 0.975176 0.975176 0.975176 0.975176 0.975176 0.975176 0.975176 0.975176 0.975176 0.975176 0.0720864 -0.439797 -0.386551 -0.658292 -0.543338 -0.170952 -0.0248236 0.498055 0.975176 0.975176 0.975176 0.975176
 -7.72881e-05 0.000154576 -0.000541017 0.00200949 -0.00749695 -0.000648976 0.0073474 -0.00613559 0.0036195 0.00710349 -0.00883175 0.00872435 0.00784207 -0.0166202 0.00445349 -0.00119372 0.000321386 -9.18245e-05 4.59123e-05 -9.18245e-05 0.000321386 -0.00119372 0.00445349 -0.0166202 0.00784207 0.00872435 -0.00883175 0.00710349 0.0036195 -0.00613559 0.0073474 -0.000648976 -0.00749695 0.00200949 -0.000541017 0.000154576
TERTIARY_NITROGEN SULPHONIC_SULFUR
-180
10
36
 -0.410586 -0.269035 -0.114323 0.162727 0.347886 0.497325 0.50515 0.513119 0.228479 0.0333251 -0.148939 -0.233054 -0.0849011 -0.132885 -0.252798 -0.0683546 0.232675 0.326435 0.296123 0.326435 0.232675 -0.0683546 -0.252798 -0.132885 -0.0849011 -0.233054 -0.148939 0.0333251 0.228479 0.513119 0.50515 0.497325 0.347886 0.162727 -0.114323 -0.269035
 0.00514827 -0.00180352 0.00285553 -0.00227831 0.000744201 -0.00284165 0.00212557 -0.005652 0.00292592 -0.000682566 0.000577753 0.00426051 -0.00368373 -0.00129379 0.00454317 0.00138247 -0.00307784 -0.00150737 0.00166304 -0.00150737 -0.00307784 0.00138247 0.00454317 -0.00129379 -0.00368373 0.00426051 0.000577753 -0.000682566 0.00292592 -0.005652 0.00212557 -0.00284165 0.000744201 -0.00227831 0.00285553 -0.00180352
SECONDARY_NITROGEN IMINE_NITROGEN
-180
10
36
 -1.35872 -0.70083 0.0577258 0.686115 0.987145 1.5892 1.5892 1.5892 1.5892 1.5892 1.5892 1.5892 1.5892 1.5892 1.5892 1.5892 1.5892 1.28817 1.5892 1.28817 1.5892 1.5892 1.5892 1.5892 1.5892 1.5892 1.5892 1.5892 1.5892 1.5892 1.5892 1.5892 0.987145 0.686115 0.0577258 -0.70083
 0.0218325 -0.00419172 0.000974363 -0.00751573 0.00944704 -0.0122106 0.00327181 -0.000876619 0.000234668 -6.2052e-05 1.35404e-05 7.89024e-06 -4.51014e-05 0.000172515 -0.00064496 0.00240733 -0.00898434 0.0154682 -0.016765 0.0154682 -0.00898434 0.00240733 -0.00064496 0.000172515 -4.51014e-05 7.89024e-06 1.35404e-05 -6.2052e-05 0.000234668 -0.000876619 0.00327181 -0.0122106 0.00944704 -0.00751573 0.000974363 -0.00419172
SECONDARY_NITROGEN PHOSPHORUS_W_OXYGEN
-180
10
36
 -0.704163 -0.264289 0.0938836 0.368585 0.644791 0.644791 0.753935 0.599034 0.394914 0.368585 0.18406 -0.0911625 -0.442359 -0.547094 -0.149154 0.343761 0.48509 0.820882 0.48509 0.820882 0.48509 0.343761 -0.149154 -0.547094 -0.442359 -0.0911625 0.18406 0.368585 0.394914 0.599034 0.753935 0.644791 0.644791 0.368585 0.0938836 -0.264289
 0.0157298 -0.00506727 -0.000362766 0.00151003 -0.00558702 0.00426566 -0.00492694 -0.000400674 0.00357656 -0.00323809 -0.000115937 -0.00174006 0.00251775 0.00645673 0.00181586 -0.00802164 0.00917552 -0.0170127 0.0185801 -0.0170127 0.00917552 -0.00802164 0.00181586 0.00645673 0.00251775 -0.00174006 -0.000115937 -0.00323809 0.00357656 -0.000400674 -0.00492694 0.00426566 -0.00558702 0.00151003 -0.000362766 -0.00506727
SECONDARY_NITROGEN SULPHONIC_SULFUR
-180
10
36
 -0.670168 -0.433281 0.284075 0.706149 0.898034 1.15331 1.00718 1.00718 0.676185 0.573523 0.171035 -0.278057 -0.616071 -0.450919 0.00101828 0.405119 0.648157 0.852277 0.810884 0.852277 0.648157 0.405119 0.00101828 -0.450919 -0.616071 -0.278057 0.171035 0.573523 0.676185 1.00718 1.00718 1.15331 0.898034 0.706149 0.284075 -0.433281
 0.0031991 0.00781502 -0.00563106 -0.00300768 0.00385048 -0.00859103 0.0064296 -0.0083597 0.0071496 -0.00653884 0.00101623 -0.000322379 0.00693802 0.00276017 -0.00077153 -0.0025443 0.00128498 -0.00493072 0.00370714 -0.00493072 0.00128498 -0.0025443 -0.00077153 0.00276017 0.00693802 -0.000322379 0.00101623 -0.00653884 0.0071496 -0.0083597 0.0064296 -0.00859103 0.00385048 -0.00300768 -0.00563106 0.00781502
IMINE_NITROGEN IMINE_NITROGEN
-180
10
36
 -1.43575 -0.316791 0.708515 0.504395 0.261357 0.453243 0.805425 1.40749 0.930364 1.40749 1.40749 1.40749 1.40749 1.40749 1.40749 1.10646 1.40749 0.930364 0.708515 0.930364 1.40749 1.10646 1.40749 1.40749 1.40749 1.40749 1.40749 1.40749 0.930364 1.40749 0.805425 0.453243 0.261357 0.504395 0.708515 -0.316791
 0.0366772 -0.00621697 -0.0174284 0.00216495 0.00643348 -0.00180347 0.0103982 -0.0247967 0.0240378 -0.0141 0.00373486 -0.000839443 -0.000377086 0.00234779 -0.00901406 0.0156466 -0.0174489 0.00745994 0.00292549 0.00745994 -0.0174489 0.0156466 -0.00901406 0.00234779 -0.000377086 -0.000839443 0.00373486 -0.0141 0.0240378 -0.0247967 0.0103982 -0.00180347 0.00643348 0.00216495 -0.0174284 -0.00621697
IMINE_NITROGEN NITRO_NITROGEN
-180
10
36
 -1.11495 -0.726999 -0.162727 0.372386 1.21748 0.615424 1.21748 0.615424 0.439333 0.0713559 0.518514 0.740363 1.21748 1.21748 1.21748 1.21748 0.916454 0.263241 -0.326584 0.263241 0.916454 1.21748 1.21748 1.21748 1.21748 0.740363 0.518514 0.0713559 0.439333 0.615424 1.21748 0.615424 1.21748 0.372386 -0.162727 -0.726999
 0.0111902 0.000896972 -0.00419914 0.0141501 -0.0338021 0.0342288 -0.0308659 0.0169876 -0.0115264 0.0176048 -0.00998491 0.00881623 -0.00996364 0.00241108 0.000319333 -0.00368841 -0.00362749 -0.00293259 0.0191611 -0.00293259 -0.00362749 -0.00368841 0.000319333 0.00241108 -0.00996364 0.00881623 -0.00998491 0.0176048 -0.0115264 0.0169876 -0.0308659 0.0342288 -0.0338021 0.0141501 -0.00419914 0.000896972
IMINE_NITROGEN ETHER_OXYGEN
-180
10
36
 -1.18125 -0.844171 0.0267343 0.394711 0.871832 0.871832 0.871832 0.570802 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.871832 0.570802 0.871832 0.871832 0.871832 0.394711 0.0267343 -0.844171
 0.00530662 0.00961127 -0.0117219 0.00710061 -0.0101319 0.00479966 -0.00906674 0.0134055 -0.00843164 0.00225925 -0.000605364 0.000162207 -4.34632e-05 1.1646e-05 -3.1206e-06 8.36449e-07 -2.25198e-07 6.43423e-08 -3.21711e-08 6.43423e-08 -2.25198e-07 8.36449e-07 -3.1206e-06 1.1646e-05 -4.34632e-05 0.000162207 -0.000605364 0.00225925 -0.00843164 0.0134055 -0.00906674 0.00479966 -0.0101319 0.00710061 -0.0117219 0.00961127
IMINE_NITROGEN PHOSPHORUS_W_OXYGEN
-180
10
36
 -0.105891 -0.242111 -0.0312577 0.327764 -0.0575866 0.0589189 0.13147 -0.0312577 0.172862 0.327764 -0.0575866 -0.0824102 -0.242111 -0.105891 -0.00322897 0.093681 0.093681 0.093681 0.21862 0.093681 0.093681 0.093681 -0.00322897 -0.105891 -0.242111 -0.0824102 -0.0575866 0.327764 0.172862 -0.0312577 0.13147 0.0589189 -0.0575866 0.327764 -0.0312577 -0.242111
 -0.0069882 0.00580322 0.00459972 -0.015312 0.0119859 -0.00252014 -0.00454261 0.00657392 0.000257782 -0.0105581 0.00955955 -0.00604845 0.00654162 -0.0023628 0.000896144 -0.00156691 -0.0004431 0.00333931 -0.00541782 0.00333931 -0.0004431 -0.00156691 0.000896144 -0.0023628 0.00654162 -0.00604845 0.00955955 -0.0105581 0.000257782 0.00657392 -0.00454261 -0.00252014 0.0119859 -0.015312 0.00459972 0.00580322
IMINE_NITROGEN DOUBLE_BONDED_SULFUR_W_ONE_OXYGEN
-180
10
36
 0.00796893 0.263241 0.117113 -0.293061 -0.0377886 -0.418 -0.151732 -0.241909 -0.0377886 0.263241 0.661181 0.0591215 0.263241 -0.151732 0.117113 0.18406 0.661181 0.360151 -0.0791812 0.360151 0.661181 0.18406 0.117113 -0.151732 0.263241 0.0591215 0.661181 0.263241 -0.0377886 -0.241909 -0.151732 -0.418 -0.0377886 -0.293061 0.117113 0.263241
 0.0113185 -0.0073207 -0.00611977 0.015957 -0.0177814 0.0170395 -0.0115878 0.00792523 -0.00245526 0.00771042 -0.0225718 0.0225768 -0.0193646 0.017736 -0.0105502 0.012351 -0.0142432 -0.00206712 0.0142135 -0.00206712 -0.0142432 0.012351 -0.0105502 0.017736 -0.0193646 0.0225768 -0.0225718 0.00771042 -0.00245526 0.00792523 -0.0115878 0.0170395 -0.0177814 0.015957 -0.00611977 -0.0073207
IMINE_NITROGEN SULPHONIC_SULFUR
-180
10
36
 -0.472513 -0.238926 -0.0477012 0.323367 0.281974 0.393948 0.369124 0.323367 0.302177 0.147275 -0.107997 -0.232936 -0.208112 -0.0477012 -0.019056 0.0803287 0.323367 0.209423 -0.465508 0.209423 0.323367 0.0803287 -0.019056 -0.0477012 -0.208112 -0.232936 -0.107997 0.147275 0.302177 0.323367 0.369124 0.393948 0.281974 0.323367 -0.0477012 -0.238926
 0.00924055 -0.00446587 0.00608122 -0.00906842 0.00544483 -0.00350893 0.000383031 0.000720768 -0.00179201 -0.00157548 0.0020717 0.0011087 0.00247924 -0.0028904 0.0011764 0.00242918 -0.00227392 -0.0147524 0.0276241 -0.0147524 -0.00227392 0.00242918 0.0011764 -0.0028904 0.00247924 0.0011087 0.0020717 -0.00157548 -0.00179201 0.000720768 0.000383031 -0.00350893 0.00544483 -0.00906842 0.00608122 -0.00446587
NITRO_NITROGEN ETHER_OXYGEN
-180
10
36
 -0.992447 -0.491845 0.508155 0.985277 0.985277 0.985277 0.985277 0.985277 0.985277 0.985277 0.985277 0.985277 0.985277 0.985277 0.985277 0.684247 0.684247 -0.546202 -0.954243 -0.546202 0.684247 0.684247 0.985277 0.985277 0.985277 0.985277 0.985277 0.985277 0.985277 0.985277 0.985277 0.985277 0.985277 0.985277 0.508155 -0.491845
 0.0117235 0.00658923 -0.00811653 -0.00549583 0.00147259 -0.000394524 0.000105506 -2.74997e-05 4.49302e-06 9.52764e-06 -4.26036e-05 0.000160887 -0.000600943 0.00224289 -0.0083706 0.0131777 -0.0262784 0.0181091 0.00318668 0.0181091 -0.0262784 0.0131777 -0.0083706 0.00224289 -0.000600943 0.000160887 -4.26036e-05 9.52764e-06 4.49302e-06 -2.74997e-05 0.000105506 -0.000394524 0.00147259 -0.00549583 -0.00811653 0.00658923
ETHER_OXYGEN PHOSPHORUS_W_OXYGEN
-180
10
36
 -0.546234 -0.320236 0.0442805 0.245195 0.421287 0.537792 0.402537 0.361701 0.299553 0.0748186 -0.0945093 -0.262078 -0.296433 -0.298873 -0.0472345 0.167436 0.267024 0.521402 0.497921 0.521402 0.267024 0.167436 -0.0472345 -0.298873 -0.296433 -0.262078 -0.0945093 0.0748186 0.299553 0.361701 0.402537 0.537792 0.421287 0.245195 0.0442805 -0.320236
 0.00615525 0.0012494 -0.00284174 0.000301466 0.000146457 -0.00446244 0.00259765 -0.000263038 -0.0028242 0.00180464 -0.00106997 0.00258076 -0.00126022 0.00437501 -0.000995134 -0.00261256 0.00454045 -0.00626184 0.00383535 -0.00626184 0.00454045 -0.00261256 -0.000995134 0.00437501 -0.00126022 0.00258076 -0.00106997 0.00180464 -0.0028242 -0.000263038 0.00259765 -0.00446244 0.000146457 0.000301466 -0.00284174 0.0012494
ETHER_OXYGEN SULPHONIC_SULFUR
-180
10
36
 -0.353081 -0.437613 -0.0696359 0.298341 0.553613 0.729705 0.826615 0.884607 0.407485 0.173402 -0.307722 -0.370666 0.282547 -0.173385 -0.400629 0.0221344 0.367977 0.553613 0.775462 0.553613 0.367977 0.0221344 -0.400629 -0.173385 0.282547 -0.370666 -0.307722 0.173402 0.407485 0.884607 0.826615 0.729705 0.553613 0.298341 -0.0696359 -0.437613
 -0.00706208 0.00905225 -0.00199638 -0.00106672 -0.000498994 -0.00168818 0.00250083 -0.0106502 0.00799334 -0.00674084 0.00414758 0.0152413 -0.0221435 0.00678382 0.00872947 -0.00270124 -0.00253977 0.00324799 -0.00827946 0.00324799 -0.00253977 -0.00270124 0.00872947 0.00678382 -0.0221435 0.0152413 0.00414758 -0.00674084 0.00799334 -0.0106502 0.00250083 -0.00168818 -0.000498994 -0.00106672 -0.00199638 0.00905225
PHOSPHORUS_W_OXYGEN PHOSPHORUS_W_OXYGEN
-180
10
36
 -0.958245 0.778151 0.30103 1.07918 0.60206 0.380211 1.07918 0.380211 0.60206 0.778151 0.176091 -0.39794 -0.583577 -0.439333 0.477121 0.477121 0.60206 0.380211 1.07918 0.380211 0.60206 0.477121 0.477121 -0.439333 -0.583577 -0.39794 0.176091 0.778151 0.60206 0.380211 1.07918 0.380211 0.60206 1.07918 0.30103 0.778151
 0.0846356 -0.0650874 0.042903 -0.0312084 0.00661422 0.0200679 -0.0316366 0.0226023 -0.00352332 -0.0112545 0.00185208 0.00552788 -0.000659898 0.0169045 -0.0206257 0.0106109 -0.0143217 0.0258685 -0.0339034 0.0258685 -0.0143217 0.0106109 -0.0206257 0.0169045 -0.000659898 0.00552788 0.00185208 -0.0112545 -0.00352332 0.0226023 -0.0316366 0.0200679 0.00661422 -0.0312084 0.042903 -0.0650874
PHOSPHORUS_W_OXYGEN THIOL_SULFUR
-180
10
36
 -0.727459 -0.18339 0.293731 0.390641 0.293731 0.0896108 0.51558 0.594761 0.594761 0.51558 0.147603 0.0632818 -0.237748 -0.609359 -0.250337 0.691671 0.448633 0.51558 0.0632818 0.51558 0.448633 0.691671 -0.250337 -0.609359 -0.237748 0.0632818 0.147603 0.51558 0.594761 0.594761 0.51558 0.0896108 0.293731 0.390641 0.293731 -0.18339
 0.0185986 -0.00455304 -0.00440319 -0.000646856 -0.00463858 0.0127686 -0.00863046 0.000946009 9.55513e-05 -0.00607909 0.00689307 -0.00447385 -0.00200024 0.00823993 0.0128785 -0.0247748 0.0151179 -0.0170976 0.0221177 -0.0170976 0.0151179 -0.0247748 0.0128785 0.00823993 -0.00200024 -0.00447385 0.00689307 -0.00607909 9.55513e-05 0.000946009 -0.00863046 0.0127686 -0.00463858 -0.000646856 -0.00440319 -0.00455304
THIOL_SULFUR THIOL_SULFUR
-180
10
36
 0.0748289 1.18877 1.18877 1.18877 1.18877 1.18877 0.711651 0.012681 -0.36753 -0.840611 -0.730306 0.0426443 1.18877 0.711651 1.18877 1.18877 1.18877 1.18877 1.18877 1.18877 1.18877 1.18877 1.18877 0.711651 1.18877 0.0426443 -0.730306 -0.840611 -0.36753 0.012681 0.711651 1.18877 1.18877 1.18877 1.18877 1.18877
 0.0489465 -0.0310564 0.00844233 -0.00271296 0.0024095 -0.00692504 -0.00333663 0.00696063 -0.00538038 0.00898868 0.00442886 0.0130545 -0.0342563 0.0265757 -0.014792 0.00396485 -0.00106746 0.000304989 -0.000152494 0.000304989 -0.00106746 0.00396485 -0.014792 0.0265757 -0.0342563 0.0130545 0.00442886 0.00898868 -0.00538038 0.00696063 -0.00333663 -0.00692504 0.0024095 -0.00271296 0.00844233 -0.0310564
