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Showing structure for CHEM012605: Etocrylene
243274 -OEChem-10091910243D 36 37 0 0 0 0 0 0 0999 V2000 -2.3453 -1.4712 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -1.1518 -1.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -3.4858 -0.5224 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 -0.0589 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 1.1970 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 0.0013 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -1.2317 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 1.9105 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -0.1250 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 1.6043 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 0.1814 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 3.0879 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 -0.0683 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 2.7817 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 0.2381 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 3.5234 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 0.1132 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6844 -1.2741 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -1.5377 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -2.4760 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 -1.7584 1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 1.5802 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 -0.2684 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 1.0336 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 0.2787 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 3.6652 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 -0.1660 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 3.1204 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7733 0.3790 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4491 4.4399 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 0.1571 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1518 -0.5979 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -2.3674 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4443 -1.8136 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -2.6854 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 -0.9452 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 18 2 0 0 0 0 3 20 3 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 12 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 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 243274 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.71 19 0.28 2 -0.57 20 0.49 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 4 -0.06 5 0.03 6 0.03 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 acceptor 6 5 8 10 12 14 16 rings 6 6 9 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0003B64A00000001 > <PUBCHEM_MMFF94_ENERGY> 66.343 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10162869 55 18199479926144497083 10165383 225 17838084536178991156 104564 63 18411416198474171045 11582403 64 15868264327665105077 11680986 33 17981322287868286070 12553582 1 18337950224393523926 12633257 1 17844509210469267970 12788726 201 18334585667446793776 13140716 1 18050842518834414722 13764800 53 18130217156158924816 13965767 371 17341858514919810827 14022347 108 18193296275799470886 14178342 30 18338514111055705320 14614273 12 18338227159484119412 14955137 171 18123771990917068883 16752209 62 18267000852472213558 16945 1 18343576360830914911 17357779 13 18129359631747182925 1813 80 18267872850744076903 18981168 100 17915733176713252370 200 152 17022897982418739490 20510252 161 18271516576829229368 20600515 1 17984428700453390184 20739085 24 18193576664249598113 21041028 32 18264777726013326437 21330990 113 18272095989128409609 22182313 1 18129383705181379814 229495 10 13901087490979733008 23419403 2 16122411252114842187 23558518 356 17976807697688292831 283562 15 18340475733930391398 312423 11 18113340795766476668 3250762 1 18051702044294663239 350125 39 18197223555261300518 4340502 62 17981603771973410793 469060 322 18336560377361059929 495365 180 17255112346866471445 6992083 37 17701535340911171503 81228 2 18412541024433643192 9981440 41 17481938486203909642 > <PUBCHEM_SHAPE_MULTIPOLES> 415.45 6.65 3.76 1.54 3.38 1.37 0.21 -2.25 2.55 -3.79 -0.53 -0.25 0.06 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 889.56 > <PUBCHEM_SHAPE_VOLUME> 228.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012605: Etocrylene
