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Showing structure for FDB021214 (Moracin L)
118726654 -OEChem-03252310453D 40 43 0 0 0 0 0 0 0999 V2000 -0.5016 -0.2400 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3005 0.2404 0.6568 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 2.8914 0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 -2.9753 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2060 1.3733 -0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -0.1740 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 0.4097 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 -1.6106 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 1.7514 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 0.7125 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 2.0704 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4594 0.6733 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 1.9091 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 2.6037 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 -2.3889 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2413 -1.9389 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7801 -0.5272 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8036 0.1704 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 -2.8707 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 1.0266 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 -1.1745 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 -1.6631 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1706 0.5379 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4162 -0.8069 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 -1.6588 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 -2.1277 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 2.8228 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 3.6560 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -3.4411 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8672 -0.5770 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 0.0018 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1476 -2.4838 -2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 -3.8761 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 -2.9651 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 2.0778 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 -1.8630 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6768 3.7927 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4343 -1.1877 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -3.4208 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8560 2.2655 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 37 1 0 0 0 0 4 22 1 0 0 0 0 4 39 1 0 0 0 0 5 23 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 24 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 118726654 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 2 4 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.28 10 0.08 11 0.08 12 0.09 13 -0.15 14 -0.15 15 -0.29 16 -0.28 17 0.42 18 0.05 19 0.14 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 27 0.15 28 0.15 29 0.15 3 -0.53 35 0.15 36 0.15 37 0.45 38 0.15 39 0.45 4 -0.53 40 0.45 5 -0.53 6 -0.14 7 0.14 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 5 1 7 9 12 13 rings 6 18 20 21 22 23 24 rings 6 6 7 9 10 11 14 rings 7 2 6 8 10 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 50 > <PUBCHEM_CONFORMER_ID> 07139FFE00000001 > <PUBCHEM_MMFF94_ENERGY> 62.3321 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.788 > <PUBCHEM_SHAPE_FINGERPRINT> 10622 236 17701511100385350759 10835480 77 18338507629919089093 108634 29 17896607378107052298 11135609 187 18264778842985067588 11405975 8 18411983559665045193 11796584 16 18335132085986709915 12107183 9 18054799373298646425 12236239 1 17917989473647944129 12403259 327 14979656785617677342 13167823 11 18412259571337853471 13402501 40 18411421674362989854 13533116 47 18201717370974191961 13583140 156 17844800580918830601 13955234 65 18129941299395011624 14341114 176 18410578392442239057 14790565 3 17615973643850999164 14866123 147 17766284176026683737 15196674 1 18336262448470061385 15352361 1 18410855434358371011 17349148 13 16917065568813713661 17492 89 18338800138740558259 17844677 252 18410299112067313505 1813 80 16877939456097753541 193927 3 17916876720419801374 20645477 70 18409163333424297760 21033650 10 17023751078677313396 21065198 57 18410008875526117489 21197605 99 17977950408008149922 21267235 1 18410299098686227667 21279426 13 18335978680302652701 21307412 95 18269840805165942631 221490 88 18336551598242093738 2215653 11 18339634556427837879 22393880 68 18187077356454608963 23379529 103 18343028757123404574 23424784 1240 18263937698866540147 23559900 14 18411412904271275881 239999 70 18410572899152680714 2871803 45 18262237716555870498 29717793 49 18273209781760087789 3004659 81 18260546705973446818 335352 9 18337952282410638349 338550 245 18335984288939318574 3421961 26 18341892983318122688 4073 2 18114746044145372739 4214541 1 18335698365077913945 46194498 28 17894351102784184516 465052 167 18131072602117472518 5104073 3 18336824290443461329 5207 123 18341615862973955252 6443956 14 18408041818853482076 6823239 73 18411135818777684546 77779 3 18336543915083664737 7970288 3 18124033434409443334 960060 61 18113908147544412086 9709674 26 18261677098785690835 > <PUBCHEM_SHAPE_MULTIPOLES> 464.56 13.14 3.22 0.82 10.3 0.35 -0.07 5.7 -2.37 -2.63 -0.28 -0.48 0.29 1.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1042.278 > <PUBCHEM_SHAPE_VOLUME> 243.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021214 (Moracin L)
