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Showing structure for CHEM042775: vinbarbital
5284636 -OEChem-10131908513D 32 32 0 0 0 0 0 0 0999 V2000 0.0082 -0.9171 2.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 1.6468 -1.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 -1.2968 -0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -1.0844 0.8238 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 0.1681 -1.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 0.4381 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 1.7199 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -0.2101 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -0.5678 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 0.8196 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 2.3362 1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 0.3696 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -1.5137 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -0.7742 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7537 -0.1120 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4336 -1.0223 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0272 1.5268 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 2.4849 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 1.6784 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 2.6007 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 3.2602 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 1.3050 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 -1.3864 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -2.2650 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9009 -1.9532 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 -1.7674 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 0.4110 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6472 -0.6315 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3927 0.7565 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 -1.3403 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 -1.9208 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5906 -0.5076 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5284636 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 10 2 9 8 12 3 13 16 6 17 4 11 15 7 5 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 0.57 12 -0.29 13 0.14 14 0.69 15 0.14 2 -0.57 22 0.15 26 0.37 27 0.37 3 -0.57 4 -0.49 5 -0.49 6 0.26 8 -0.28 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 11 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 6 9 10 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0050A31C00000001 > <PUBCHEM_MMFF94_ENERGY> 34.8689 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.713 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 13758069692917905887 11578080 2 18044907148508777756 12423570 1 9429321783503384936 13024252 1 15793162293466810886 13380536 53 16128659621886896428 13705890 14 17894917342687555847 14344429 50 18202281454688001597 14817 1 12398872230702679136 16945 1 18187654561082433396 19010151 120 17968380039734757260 20233049 118 18341044108760011829 20339313 130 17703793651963498233 21296965 67 18202002096982357832 21501502 16 17057792182280199815 23402539 116 17560512898301792332 23419403 2 18196342923730762556 3060560 45 16805597118555109759 3250762 1 16881912128778614798 528886 8 17312819368435293872 7364860 26 17915731179426917561 > <PUBCHEM_SHAPE_MULTIPOLES> 301.7 5.13 1.88 1.59 4.56 1.18 -0.04 -2.68 -0.14 -0.85 -0.22 -0.41 0.15 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 620.137 > <PUBCHEM_SHAPE_VOLUME> 173.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042775: vinbarbital
