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Showing structure for CHEM002294: Flupenthixol
25137855 -OEChem-10091904393D 57 60 0 1 0 0 0 0 0999 V2000 2.7915 0.6108 -2.3665 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 -4.5558 -0.1125 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2654 -3.1008 0.9907 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 -3.8530 1.8391 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0929 -0.9587 -0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 1.2897 0.6145 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5560 -0.0709 -0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1185 1.9328 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -0.1681 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.0960 -0.0626 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5127 1.3869 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 -0.7130 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 1.8086 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 -0.1715 -1.6054 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5101 1.2870 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 1.4987 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 2.0054 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8855 -0.5903 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 1.8385 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 -1.1845 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 1.5700 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -1.6066 -2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -2.3616 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -2.6092 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8203 -0.4261 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 2.6133 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 2.0991 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 -3.4756 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 3.1280 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4232 2.8727 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1238 3.0140 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 1.7835 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 -0.4533 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4351 -0.6683 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 -0.3714 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7847 1.6722 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2267 1.8749 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 -1.7944 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 -0.5627 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 2.9014 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 1.4199 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 0.3393 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 2.0181 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 0.4461 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 3.0217 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3116 -0.1351 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8364 -1.6664 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 -1.0223 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 -1.8221 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 -3.6236 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4440 -0.9674 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9619 0.6245 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 2.8175 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 1.9131 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 3.7232 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 3.2709 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6675 -0.8486 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 25 1 0 0 0 0 5 57 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 22 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 26 2 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 27 2 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25137855 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 68 109 37 60 104 23 29 87 108 73 19 71 89 106 58 57 44 91 78 99 4 64 65 81 45 41 107 59 83 97 10 2 88 105 69 101 82 77 96 32 79 13 56 63 42 72 75 92 54 5 98 8 43 103 70 11 95 22 9 100 74 53 36 52 84 24 55 102 94 14 46 49 16 28 61 93 67 6 90 15 50 21 48 3 47 40 25 26 7 80 51 62 20 66 33 38 39 76 86 27 85 12 30 35 18 17 34 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.33 10 0.28 11 0.27 12 0.27 13 0.27 14 0.37 15 -0.17 16 0.14 17 -0.29 18 0.27 19 0.03 2 -0.34 20 -0.29 21 0.1 22 -0.29 23 -0.14 24 -0.15 25 0.28 26 -0.15 27 -0.15 28 1.16 29 -0.15 3 -0.34 30 -0.15 4 -0.34 45 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.4 6 -0.81 7 -0.81 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 5 acceptor 1 5 donor 1 6 cation 1 7 cation 6 1 10 14 15 19 21 rings 6 10 14 20 22 23 24 rings 6 19 21 26 27 29 30 rings 6 6 7 8 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 017F92BF00000001 > <PUBCHEM_MMFF94_ENERGY> 65.6144 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.677 > <PUBCHEM_SHAPE_FINGERPRINT> 11421498 54 15697457562537151096 11475781 23 17023168402830262237 11719270 70 18409442622426276520 11963148 33 18266451182764120731 12293681 4 17189243333103947598 13083527 12 18267583503614766432 131258 43 17768832883468641710 13150687 139 18129957783674692220 13533116 47 18408604739116418755 13540713 5 18128831741496170385 13692114 37 18338228375424536234 13968360 50 18408321116445037664 14068700 675 18192427464013436154 14118638 360 18341897394745843177 14955137 171 18128256676093790118 16114785 44 17550095305471642496 17134984 74 18201437039002120447 18681886 176 17917154875761267454 19315092 285 18271243816114439297 19319366 153 18341610472768893494 20197701 30 18270405009439548804 20567600 347 18410301341186923752 20600515 1 17334777475268878008 20771845 171 18040438819479415516 21049683 118 17771039865018375256 21344244 181 16845031098806264468 21344244 246 18129958784607456182 22393880 68 18271258118202995796 22956985 138 18191579753960635394 23419403 2 17752752547233545356 23516275 137 15911394007410359367 23559900 14 18194674870033028633 239999 70 17846225474599756212 25222932 49 18200872993531202767 27425 322 18051128387526207132 404807 78 17973171904972914187 4149490 64 18186242840330618707 439807 62 18409167680854302415 469060 322 18044921601252480157 5104073 3 18341060614741233297 57359948 33 18040146306779685053 57634706 280 17914887867088955992 59755656 215 18339642343219895809 67856867 119 18338518542902811561 > <PUBCHEM_SHAPE_MULTIPOLES> 583.58 16.39 4.56 1.65 45.15 4.98 -0.6 -3.42 -2.59 -8.76 1.62 -1.59 0.44 -0.92 > <PUBCHEM_SHAPE_SELFOVERLAP> 1227.507 > <PUBCHEM_SHAPE_VOLUME> 331.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM002294: Flupenthixol
