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Showing structure for CHEM019518: Volinanserin
5311271 -OEChem-10091914143D 55 57 0 1 0 0 0 0 0999 V2000 8.9530 0.9260 0.4079 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 -2.8487 0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 0.1133 -1.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8936 2.1445 -0.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -1.1086 -0.2796 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 -1.4380 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -2.5960 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 -0.1056 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -2.3898 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 0.0181 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 -1.5989 -0.0288 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9066 -0.9495 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6754 -0.4839 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 0.3171 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 0.3172 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7506 -0.2839 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 0.4813 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1868 1.3427 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 0.7416 2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2715 1.5551 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 1.1823 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8604 -0.0723 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7044 1.3334 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2228 0.0786 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2504 -0.7844 -2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6447 0.7815 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 3.3269 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 -1.4682 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 -3.5459 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -2.6882 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -0.0171 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 0.7429 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 -2.4467 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 -3.2159 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 0.9736 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 0.0877 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -1.6540 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -1.8140 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 -0.9297 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 0.2951 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 1.2292 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 -2.8604 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -0.9144 2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6222 0.9048 3.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 2.3512 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 1.6135 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5416 -0.6231 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0334 1.8798 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9552 -0.3515 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2296 -1.7576 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2575 -0.3597 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 -0.9278 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9315 3.8521 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 3.0756 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 3.9861 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 42 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5311271 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 49 21 31 18 4 48 34 51 6 28 11 39 40 38 42 23 24 32 37 27 52 46 20 5 30 35 43 36 29 14 44 16 45 47 13 2 22 50 41 8 7 10 33 19 25 17 9 12 3 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.19 10 0.27 11 0.42 12 0.27 13 -0.14 14 0.14 15 0.08 16 -0.15 17 -0.14 18 0.08 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.19 27 0.28 3 -0.36 4 -0.36 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 6 13 15 16 18 19 20 rings 6 17 21 22 23 24 26 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 00510B2700000001 > <PUBCHEM_MMFF94_ENERGY> 84.8224 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.601 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18114186319891667419 10533779 1 18043801001526275885 10835480 77 17988923427427823232 11089746 13 17918275372609456522 11315181 36 17346600785468096321 11477941 20 15697995228160630265 12082328 90 16487259863271308397 12422481 6 17821733823094177862 12988421 55 17023179380397391987 13690498 29 16343126052555069311 13782708 43 10881664846482477312 14123256 34 8790882986876780704 14856354 85 15936701448723626171 14950920 106 15864649365355377405 15021287 119 17313670455149898428 15064981 113 16557337121088520605 15183329 4 18343017796798673786 15461852 350 16988847228731077932 15513586 35 16662641971112528597 15716309 27 12179847216631244066 16993427 108 15577279984745140881 17093844 174 18410856594295050890 17780758 139 13407070401624060871 18643901 69 12535336897447068785 18927931 339 10303817588087755339 20281389 69 18409171004256857754 20505436 4 17774448171013697327 21033648 144 18341333310335395983 21033648 29 17822864065577173919 21033650 10 15051459246035211091 21150785 3 16487254374113186820 21196832 93 11887371639265529676 21279426 13 18201449064704833726 21307412 95 12318583539061375901 21756936 100 17988373611241670035 22288116 15 16272204214941268077 2303208 19 11963380852592464306 23198884 109 17561084708931182647 23559900 14 17917993910464998154 2748736 6 18411416237403404156 2838139 119 18410290328574239828 3663271 9 14418137335636764212 392239 28 15068633677431489213 4015057 19 16916784162424741386 4169191 19 18129946814392002128 437795 171 17466782676262673621 445580 167 10447921790159754754 484985 159 10735875063663995989 5104073 3 17386007221977891363 5385378 56 18261958458183646698 543368 44 18131072619566002947 636775 72 18412259554169332936 636775 8 10231752319186382368 7226269 152 18342463642411059416 9953998 17 12396293751513056599 999808 66 8070026670805968168 > <PUBCHEM_SHAPE_MULTIPOLES> 525.78 22.2 2.54 1.62 39.12 0.14 0 -14.45 1.47 -3.76 0.23 -2.82 -0.4 0.92 > <PUBCHEM_SHAPE_SELFOVERLAP> 1109.656 > <PUBCHEM_SHAPE_VOLUME> 297.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019518: Volinanserin
