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Showing structure for FDB011346 (Licarin C)
131751410 -OEChem-09042105203D 53 55 0 1 0 0 0 0 0999 V2000 0.5837 -0.5529 -0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -2.1408 -1.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 -2.4375 0.9259 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 1.8107 -0.8895 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6183 -0.6271 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5037 1.2906 0.6512 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1591 0.6505 -0.5920 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8705 0.7229 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 -0.3378 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 0.3094 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 2.8103 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 1.0557 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 -1.1018 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 0.3056 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 1.2235 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -0.9190 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1408 -0.7673 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 -1.2335 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9507 0.9090 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 -0.3195 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4556 0.6329 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 -2.8687 -1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5987 0.9972 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 -3.3135 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 3.0425 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7399 1.1199 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1901 -0.2611 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 0.9004 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 1.3085 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 3.2314 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 3.1506 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 3.2333 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 1.8740 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 2.1619 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 -1.5897 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -1.3235 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4455 0.6000 2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 -3.6600 -2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4445 -3.3588 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 -2.2353 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4751 1.2158 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 -4.2228 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -2.8876 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0029 -3.6171 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3539 3.6373 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 2.8864 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 3.6205 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3112 0.2737 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7898 1.1859 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2944 2.0357 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1465 0.8234 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6741 -0.7680 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2386 -0.5716 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 25 1 0 0 0 0 5 20 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 11 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 16 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 14 2 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751410 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 89 65 88 42 107 68 43 73 99 70 66 50 61 97 87 41 72 94 27 85 110 51 78 98 74 56 59 92 19 53 108 54 40 103 71 39 102 109 106 64 75 58 52 100 91 9 35 67 55 57 77 105 18 16 104 29 83 46 33 36 90 101 111 34 60 25 63 45 30 12 48 112 86 47 69 26 24 93 96 28 31 32 84 20 23 95 76 44 37 17 49 13 80 21 38 15 22 79 14 8 82 11 10 81 62 4 7 5 6 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.36 10 -0.14 12 -0.15 13 0.08 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 -0.18 22 0.28 23 -0.29 24 0.28 25 0.28 26 0.14 27 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 41 0.15 5 -0.36 6 0.14 7 0.42 8 -0.14 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 6 7 8 9 rings 6 10 15 16 18 19 20 rings 6 8 9 12 13 14 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 07DA5DF200000001 > <PUBCHEM_MMFF94_ENERGY> 118.5384 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.786 > <PUBCHEM_SHAPE_FINGERPRINT> 105312 117 17315054590561733229 10675989 125 17687453569003116845 10835480 77 18341324501057051268 10906281 52 18201727201832877681 11315181 36 17312819394706595453 11370993 144 18130517353182726979 11963148 33 18341323496610152382 12166972 35 13912319097368952332 12236239 1 16081082675600186369 12403259 415 18340491058589747799 12616971 3 14923950020147579958 12633257 1 18339085998925740801 12730499 353 18131070433707418902 12788726 201 18128807565162100136 13140716 1 17629468963907625288 13402501 40 18412825806630260402 13533116 47 17704076153042240811 140371 6 18342182158829037992 14386348 63 18413109459070779554 14856354 85 18187930632948224294 14955137 171 18200598124330640264 15081414 286 18202285784110312824 15361156 5 18264211473050674311 19784866 170 18272647965851793820 20645477 70 17703789172170424486 21033648 29 17917413342039036865 21033650 10 17460327559564514236 21279426 13 18268146444756577197 21521721 280 17775000254694345360 21781051 124 18342185492757361598 21792961 116 18271808995878410792 22122407 14 16773526572064852187 23557571 272 18407476656722780492 23559900 14 18337679594610071774 23569914 152 16264900979922581764 23569943 247 16199883739583742846 3178227 256 18131347540976573296 32027 91 18050003294825335198 34797466 226 18338809995853728148 4073 2 18409449163360586226 4325135 7 17894912966780616820 5104073 3 18058167224569032560 5283173 99 18335698278567015148 5364581 5 18120644996948675664 59755656 215 18272369759593050590 602551 16 18113052752962078194 9709674 26 18411981386232427087 > <PUBCHEM_SHAPE_MULTIPOLES> 526.3 15.22 2.95 1.43 4.97 0.97 0.1 -2.11 -1.98 -1.72 0.49 0.4 0.31 3.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 1128.644 > <PUBCHEM_SHAPE_VOLUME> 294.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011346 (Licarin C)
