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Showing structure for CHEM022083: Dapiprazole
3033538 -OEChem-03112016593D 51 54 0 0 0 0 0 0 0999 V2000 -0.2158 1.1103 -0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 0.2846 -0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 -0.1384 0.2326 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 2.0083 -0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 1.4646 -0.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 0.0518 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 1.0512 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 0.9810 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 0.2088 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 1.2426 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 1.1352 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -1.4561 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 1.0276 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7195 -2.5541 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1740 -2.1674 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 -0.8705 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 0.1683 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -0.0013 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9241 -1.0468 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1020 0.7615 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2836 -1.3173 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -1.8865 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4615 0.4908 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0523 -0.5484 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 0.0856 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 -0.9406 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 0.0916 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 1.8435 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 0.0203 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 1.7650 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 -0.6497 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 1.1142 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7127 2.2643 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 1.1116 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 0.3917 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 2.1167 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 -1.6156 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -1.4633 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 -2.7186 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 -3.4969 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8472 -2.9737 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3057 -2.0389 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6889 -1.0742 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5098 -0.4995 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 1.5803 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7602 -2.1222 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 -2.7509 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 -1.3008 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 -2.2785 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0604 1.0902 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1110 -0.7585 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 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 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3033538 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 32 33 42 68 92 21 9 65 83 97 75 53 77 48 63 76 72 22 5 41 54 64 91 90 85 58 59 45 57 101 2 43 28 26 74 30 52 62 12 69 8 7 16 80 70 18 10 17 44 67 84 14 56 88 40 4 3 82 98 27 89 71 23 49 11 29 61 24 25 94 87 15 99 55 78 93 39 96 31 60 38 19 6 20 86 46 37 50 95 73 13 34 35 100 36 47 66 79 81 51 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.81 10 0.37 11 0.18 12 0.26 13 0.01 16 0.18 17 0.01 18 0.1 19 -0.14 2 -0.84 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 3 0.05 4 -0.34 45 0.15 46 0.15 5 -0.34 50 0.15 51 0.15 6 0.27 7 0.27 8 0.27 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 cation 1 2 cation 3 3 4 13 cation 3 3 5 17 cation 5 3 4 5 13 17 rings 6 1 2 6 7 9 10 rings 6 18 19 20 21 23 24 rings 6 3 12 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 002E49C200000001 > <PUBCHEM_MMFF94_ENERGY> 56.1304 > <PUBCHEM_FEATURE_SELFOVERLAP> 43.169 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 15554441916527972858 10299344 5 18342741822962938438 10319926 262 16988838406657268123 10591671 39 14634874141150264339 10595046 47 18342177803563102385 10670039 82 15574991711705368254 11315181 36 18202004374206711289 11524674 6 16415478268601588527 11719270 70 17203333290507668191 12107183 9 17838061407368360496 12166972 35 18409452496393104976 12236239 1 18202567293151122425 12516196 113 18413106165137072256 12596602 18 17489303122661343514 12616971 3 16415188001294474792 13073987 5 18341891866574411144 13533116 47 18411983568165438920 1361 2 18407760343998103906 13668630 136 18130793335070358926 13673619 4 18260829268046771836 13685833 64 18334859398692259322 13782708 43 17822567205996006066 14251758 9 14908181962537871849 14251764 18 18201720669139524116 14347332 77 18262232223007972656 14617045 38 18260271837031354194 14840074 17 18260546736402676295 15183329 4 18409727361419967203 15250474 111 18130775798038933886 15348495 7 15697707216164449275 15352257 5 18408041809920636554 15716309 27 18412265047484426901 15799311 1 18340217348529253990 17844677 252 18408888416778856428 17857418 61 18344144799747395526 20028762 73 18272084968728618470 2026 5 17824254901038374890 20554085 129 15769496435598580135 20645477 70 18334854988240861714 21150785 3 12757155688326255201 21267235 1 18340489964027318742 21641784 216 15068614946852297687 220451 1 18343305893950400877 22061861 79 17967529069021427519 221357 26 18186519887090492864 22950370 63 18342173383983556905 23035841 295 18273496780017047235 23081809 10 18202283636637071333 23516275 137 18057912202107272866 23522609 53 18197245656894656145 23536379 177 18342741823327111049 23559900 14 18042968859785137857 23569914 152 16960932586648743311 23569943 247 18115302250779379979 24771750 20 16303200701795986540 3004659 81 18334856108984720090 312425 54 18131346440441779643 33382 64 18411135814603692040 34797466 226 16443354195221333300 3663271 9 18130790083315846841 397830 11 13541883781078672415 4073 2 18266177429826573298 4325135 7 18342457036550930279 46194498 28 17386008390725993068 465052 167 18272652329675755966 5104073 3 16916502691938105227 54039377 194 18339925888935586046 559249 180 18201719549049865091 59755656 215 17095521781721220235 999808 66 18115035203499642867 > <PUBCHEM_SHAPE_MULTIPOLES> 469 20.47 2.06 1.13 0.37 0.83 -0.14 7.7 2.03 -2.57 -0.27 1.28 -0.01 -1.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 993.609 > <PUBCHEM_SHAPE_VOLUME> 255.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022083: Dapiprazole
