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Showing structure for CDB006246 (Paclobutrazol)
158076 -OEChem-12292200153D 40 41 0 1 0 0 0 0 0999 V2000 5.6721 0.8567 -0.4973 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -1.0905 -0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -1.4370 -0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 -2.1151 1.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 -3.2866 -0.7302 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 1.2635 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -0.0996 0.1505 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0200 -0.0581 -0.1561 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1977 0.8897 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 2.0100 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7819 1.0018 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 2.1780 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 0.8803 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -2.0996 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 -0.0233 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 1.7766 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 -3.2499 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -0.0308 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 1.7689 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 0.8653 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -0.4614 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 0.2483 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 1.9249 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 0.6034 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 1.4081 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 2.2582 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 2.9519 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8589 0.5768 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 0.3145 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3622 1.9322 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 2.5722 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 1.6572 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3291 3.0543 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 -1.9658 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -1.7167 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 -0.7105 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 2.4819 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -4.0760 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 -0.7370 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 2.4725 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 17 2 0 0 0 0 5 14 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 158076 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 8 5 6 2 7 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.18 13 -0.14 14 0.04 15 -0.15 16 -0.15 17 0.37 18 -0.15 19 -0.15 2 -0.68 20 0.18 3 0.31 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 5 -0.57 7 0.28 8 0.26 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 2 donor 3 3 5 14 cation 3 4 5 17 cation 4 6 10 11 12 hydrophobe 5 3 4 5 14 17 rings 6 13 15 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0002697C00000001 > <PUBCHEM_MMFF94_ENERGY> 55.9581 > <PUBCHEM_FEATURE_SELFOVERLAP> 38.313 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18120104887382758329 10726558 24 18413393115816919616 107951 10 18188220870407928426 10922049 32 18408889546412614819 12173636 292 18265608964897792948 12422481 6 17618190955272067986 12500047 106 18341891952642152640 12553582 1 17113258300442570882 12592029 89 18334858268794120451 12788726 201 17976530934017055554 13257819 101 17313930936400377981 133893 2 17981057318381965315 14251751 93 18341893021513957615 15042514 8 18049729816966816979 15309172 13 18408606963376819177 15375358 24 17846500370308600156 16752209 62 18269263732863925859 18186145 218 18131062749151505824 200 152 11672067432508792704 20510252 161 18199187484912752377 20645476 183 18334856164508168714 20681677 155 18337109068650721088 20871999 31 18269836570317138468 20905425 154 17911517588791820468 21524375 3 18411134744903718563 22907989 373 17979085099569804383 23366157 5 18046068151203981259 23402539 116 18272366499154294844 23419403 2 17615179504086356146 23598291 2 17895737583152696954 25147074 1 17844241818975312729 2637199 183 18334577945111224898 26918003 58 12319738068022201916 298252 57 18408321099022263978 3091708 16 9122038296634437499 3759504 43 18261394481067967898 474 4 18336827494414794563 559249 180 18409446999572833626 58051976 100 18261674878023782932 59755656 215 18202002131669397679 6138700 20 18195812865122236134 633830 44 17988926643314095428 7364860 26 18127125269516562759 7495541 125 10951465155685564021 7832392 63 18189614016001149828 81228 2 17763166343428688995 81539 233 18336259029639053543 8272917 22 18265332798848955921 90525 40 18408321115996462688 > <PUBCHEM_SHAPE_MULTIPOLES> 392.65 8.43 3.2 1.13 3.83 3.12 -0.09 -6.24 0.95 -0.72 0.35 -0.16 -0.04 -0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 810.163 > <PUBCHEM_SHAPE_VOLUME> 228 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006246 (Paclobutrazol)
