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Showing structure for CHEM027579: Mollicellin H
153009 -OEChem-03242322063D 47 49 0 0 0 0 0 0 0999 V2000 1.2971 -0.6795 -1.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 1.8500 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 -2.9442 0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 -1.4320 1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 3.2936 -1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 -3.3185 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -0.5490 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 0.6446 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 0.6034 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 -0.6081 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8495 -0.5298 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 1.1919 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 -1.7697 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -0.1637 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 -1.8006 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 1.6566 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4411 1.9557 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 -1.0504 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 2.1878 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9502 -0.4576 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4336 0.7671 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 -0.5847 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 3.0888 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1562 0.1306 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 -2.4660 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2109 0.1649 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5483 0.8190 1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0046 -1.4183 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9129 0.2945 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 -2.7524 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4442 2.0319 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 2.0813 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 2.8165 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 -0.9616 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 1.1255 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9647 3.6942 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 3.4940 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3188 3.2019 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 -2.8035 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -2.7796 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8725 -0.3318 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1188 -0.3431 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4616 1.1997 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9368 0.5431 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4982 1.9052 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5786 0.5558 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9758 -0.9288 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 22 1 0 0 0 0 4 47 1 0 0 0 0 5 19 2 0 0 0 0 6 25 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 11 20 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 14 18 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 153009 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 12 7 16 5 19 14 9 6 17 4 18 15 11 8 1 13 10 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.17 10 0.08 11 0.28 12 0.09 13 0.08 14 0.08 15 -0.15 16 -0.14 17 0.14 18 0.09 19 0.63 2 -0.23 20 -0.29 21 -0.15 22 0.08 23 0.14 24 -0.28 25 0.42 26 0.14 27 0.14 3 -0.53 30 0.15 34 0.15 35 0.15 39 0.45 4 -0.53 40 0.06 47 0.45 5 -0.57 6 -0.57 7 -0.14 8 -0.14 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 3 24 26 27 hydrophobe 6 12 14 16 18 21 22 rings 6 7 8 9 10 13 15 rings 7 1 2 9 10 12 14 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 89 > <PUBCHEM_CONFORMER_ID> 000255B100000002 > <PUBCHEM_MMFF94_ENERGY> 108.5713 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.7 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 17969791967537157148 11186622 174 18408598150547052343 12166972 35 18131355159161937729 12236239 1 17846497016118405775 12403260 363 18341899546086342105 12422481 6 18263943068150328649 12633257 1 18411978074881181418 13140716 1 18339361984370069018 13533116 47 18343301452948760163 13782708 43 17459204009722168827 14223421 5 18410853313177289838 14341114 176 18410295830632970424 14790565 3 17543076035814417476 15142383 8 16805311198234247189 15475509 84 18200876184550115792 17349148 13 18272373062096080741 17492 89 18338241586232586226 1813 80 17313389985543713998 20028762 73 18202281356263145647 20157964 124 18342737434028679479 20511986 3 18058996393854638287 20715895 44 18412546492618101073 20739085 24 18262516026558629868 21033648 29 17749098994595645861 21267235 1 18337677421377711982 21279426 13 18190456065803551717 21859007 373 17822837690315170981 22149856 69 16486431957788320583 22182313 1 18114449085838265309 23559900 14 18410860996346300590 23569917 315 18342744039963791999 23622692 88 18411983559290557190 335352 9 18409167722675269847 34797466 226 14907903821088896129 350125 39 18411703188125898084 3680242 22 18339372898488272737 5104073 3 18338244872578095115 59755656 215 18411986875095188468 7097593 13 18410856585900333674 8509985 295 18334861623290230749 8988823 20 18343298171604399357 > <PUBCHEM_SHAPE_MULTIPOLES> 520.43 13.62 3.19 1.08 19.7 0.03 -0.04 -0.26 -3.22 -3.98 0.15 0.14 0.26 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 1139.21 > <PUBCHEM_SHAPE_VOLUME> 281.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027579: Mollicellin H
