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Showing structure for FDB011366 (Mollicellin F)
152841 -OEChem-03272312033D 47 50 0 0 0 0 0 0 0999 V2000 5.5642 -0.1927 2.0682 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -1.1988 0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.4618 -1.5402 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 -2.3100 -0.9505 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 2.7662 -0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 -2.9997 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -3.2039 -1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 2.3525 1.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 3.7091 0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7940 -0.2077 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9410 1.0204 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 0.5978 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 -0.7362 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 1.5787 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2937 0.1574 2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1665 -0.8843 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 0.9945 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 0.0451 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7398 -1.6881 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 -1.2853 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 2.4066 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 0.2536 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -1.0232 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 -2.2507 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 -1.1630 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 1.3857 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 1.2412 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 -0.0318 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 -2.5195 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 2.7243 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5214 1.8020 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 0.7602 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 0.6285 2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 0.8442 2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 -0.7421 3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5380 -1.2143 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0982 -1.7843 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9078 -0.2113 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 3.0417 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 2.4826 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 2.8177 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 -3.5036 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 -2.9312 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 -2.5233 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -3.2132 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 2.8384 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1382 2.0660 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 14 2 0 0 0 0 6 19 1 0 0 0 0 6 42 1 0 0 0 0 7 24 2 0 0 0 0 8 27 1 0 0 0 0 8 47 1 0 0 0 0 9 30 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 19 2 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 152841 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 5 3 7 4 8 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.18 10 0.28 11 0.06 12 0.09 13 0.08 14 0.42 17 -0.14 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.14 22 0.08 23 0.09 24 0.63 25 -0.14 26 0.09 27 0.08 28 0.18 29 0.14 3 -0.17 30 0.42 4 -0.23 42 0.45 46 0.06 47 0.45 5 -0.57 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 3 10 15 16 hydrophobe 6 12 13 17 18 19 20 rings 6 2 10 11 12 13 14 rings 6 22 23 25 26 27 28 rings 7 3 4 18 20 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 180 > <PUBCHEM_CONFORMER_ID> 0002550900000002 > <PUBCHEM_MMFF94_ENERGY> 135.7145 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.956 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18338528422494014158 10319926 262 18116704111278040554 10498660 4 11671776061732116851 10675989 125 16459644224054333221 11796584 16 15140970594920687795 12403259 226 18191031105852359069 12422481 6 18266157510174352112 12633257 1 18409725201119709810 12925494 130 17979921515093700953 13140716 1 18265330792856434310 13583140 156 17677312953527023631 14178342 30 18193280921122758079 14341114 176 18410575089411850504 14341114 328 17632583759968418801 14739800 52 16917348108446825395 14790565 3 17975137849107050052 14955137 171 18411419484704459748 1601671 61 18411980261462308702 16110190 28 18336252540518833256 1813 80 16732704939056081446 19377110 9 17847058917899522199 1979834 28 18341619217227375114 20715895 44 18197214742310416049 20739085 24 18188780572732714524 21033648 29 18339922598087952921 21792934 111 18262528001381086593 21859007 373 17604978227420901189 22149856 69 17702128987861540587 22182313 1 18192427480902895246 23559900 14 18269007413584307159 2838139 119 15051436250732446050 350125 39 18410299107671944348 392239 28 18342742897211236665 49207404 50 18410016515766262205 5081480 168 17415584033388748150 508706 21 17898002430876964037 5104073 3 18337403660478510409 6823239 73 18340781342734631086 7097593 13 18334847347077349748 960060 61 10953741131479346187 > <PUBCHEM_SHAPE_MULTIPOLES> 572.3 11.46 3.45 1.54 5.23 0.69 -0.66 -0.21 -7.71 -2.15 0.78 -0.15 -0.14 0.92 > <PUBCHEM_SHAPE_SELFOVERLAP> 1276.716 > <PUBCHEM_SHAPE_VOLUME> 305.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011366 (Mollicellin F)
