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Showing structure for CHEM019236: Betaprodine
5284516 -OEChem-03112018233D 42 43 0 1 0 0 0 0 0999 V2000 -0.3733 0.9776 0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 1.8576 -0.9781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 -0.7256 -0.3279 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3454 -0.3145 0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1838 -1.3224 0.9412 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0465 -0.0987 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 -0.8738 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 0.2777 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -0.6968 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 -2.7713 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6681 -0.3704 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 -0.8256 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 -0.9153 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 1.9738 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 -1.1743 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -1.2639 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 3.2519 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 -1.3934 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 4.4074 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 -1.3098 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 -1.0326 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 0.6481 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 -1.6209 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 0.0686 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 1.2749 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9651 0.3396 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -3.4331 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -2.8802 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 -3.1443 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 0.5868 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2213 -1.1442 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1202 -0.3043 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -0.6737 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -0.8074 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -1.2767 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 -1.4317 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 3.5016 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 3.0793 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 -1.6643 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 4.6081 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 5.3167 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 4.1865 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 16 2 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5284516 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 3 7 5 2 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.43 11 0.27 12 -0.15 13 -0.15 14 0.66 15 -0.15 16 -0.15 17 0.06 18 -0.15 2 -0.57 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 0.42 7 0.27 8 0.27 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 19 hydrophobe 1 2 acceptor 1 3 cation 6 3 4 5 6 7 8 rings 6 9 12 13 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0050A2A400000001 > <PUBCHEM_MMFF94_ENERGY> 52.3372 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 108231 29 18335977601711882299 11578080 2 17098019928174308988 12507560 14 18410285896083886475 12707595 3 18408892862143516371 12788726 201 18193282901218323064 13083527 12 17546700004543138362 13134695 92 18412256259575300645 13140716 1 18267860588534014193 13149001 5 18335133254249677047 13681431 1 18271247221912793176 14115302 16 17894635846268059870 14181834 199 18196079156581823301 14223421 5 17760093208434791011 14817 1 11278456915529501076 15490181 7 17404870735352688012 15848700 24 18342451521923581591 15906896 17 17761225318610876056 1601671 61 18263923229527037365 16752209 62 18188492341677410270 16945 1 17531252733650296867 1813 80 18202568353939290991 18785283 64 18046344407658472129 200 152 17895195450716257618 20233049 118 18113892728469608679 20344682 1 17846776287286517158 20510252 161 18264203608875695842 20600515 1 18341322340730219138 20671657 1 18265897045882403141 20711985 344 18123758551926930666 21029758 11 18410855455880719241 21041028 32 18341612594926440045 21296965 67 18412540981457414653 21501502 16 18122056778615977391 21524375 3 17188696875176089944 22112679 90 18126876852613187048 22182313 1 17680141074192376539 23175994 123 18410578362050342351 23402539 116 18341043000394705526 23419403 2 18047436085345073844 23557571 272 18339924810454955222 23558518 356 17614284368603928050 266924 87 17978787909150014966 2748010 2 18197191729300507528 3250762 1 17975694201510117251 3286 77 18334007328994913487 34934 24 18338519758879729302 4175511 71 18341629104527141745 4340502 62 10881405310029760293 45790113 50 14476962246841284150 465052 167 12678879291044869351 528886 8 15936412255606398426 5845 1 12689944741422459144 6442390 28 16976476309083703520 7364860 26 18196655322144443368 7495541 125 17895203237808314299 74978 22 18337959012102463275 81228 2 18125451816908300928 9981440 41 14711473981100143638 > <PUBCHEM_SHAPE_MULTIPOLES> 374.29 5.61 3.62 1.31 2.06 5.91 0.15 -3.79 0.62 -1.11 -0.9 -0.31 -0.22 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 778.471 > <PUBCHEM_SHAPE_VOLUME> 210.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019236: Betaprodine
