PC-Compounds ::= { { id { id cid 10789370 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { s, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26 }, aid2 { 13, 15, 7, 8, 5, 6, 9, 12, 13, 18, 7, 27, 28, 8, 29, 30, 31, 32, 33, 34, 10, 11, 16, 35, 17, 36, 15, 21, 19, 16, 17, 20, 22, 37, 38, 25, 39, 40, 20, 41, 42, 23, 43, 24, 44, 24, 45, 46, 26, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 19, ltop 13, lbottom 41, right 20, rtop 42, rbottom 14, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 31817, 10, -4 }, { -81522, 10, -4 }, { -54027, 10, -4 }, { 34539, 10, -4 }, { -6285, 10, -3 }, { -58999, 10, -4 }, { -77044, 10, -4 }, { -73403, 10, -4 }, { -40257, 10, -4 }, { -313, 10, -2 }, { -3492, 10, -3 }, { 47374, 10, -4 }, { 25442, 10, -4 }, { -12512, 10, -4 }, { 47883, 10, -4 }, { -17568, 10, -4 }, { -21187, 10, -4 }, { 31557, 10, -4 }, { 11356, 10, -4 }, { 1807, 10, -4 }, { 59088, 10, -4 }, { 60096, 10, -4 }, { 71292, 10, -4 }, { 71774, 10, -4 }, { 3173, 10, -3 }, { 39834, 10, -4 }, { -5953, 10, -3 }, { -62735, 10, -4 }, { -58622, 10, -4 }, { -52907, 10, -4 }, { -83865, 10, -4 }, { -77672, 10, -4 }, { -74008, 10, -4 }, { -77527, 10, -4 }, { -34899, 10, -4 }, { -41483, 10, -4 }, { -1126, 10, -3 }, { -17428, 10, -4 }, { 386, 10, -2 }, { 21765, 10, -4 }, { 8464, 10, -4 }, { 4632, 10, -4 }, { 59105, 10, -4 }, { 60556, 10, -4 }, { 80515, 10, -4 }, { 81381, 10, -4 }, { 24764, 10, -4 }, { 39448, 10, -4 }, { 46944, 10, -4 } }, y { { -18335, 10, -4 }, { 4903, 10, -4 }, { -241, 10, -4 }, { 4903, 10, -4 }, { -10161, 10, -4 }, { 13559, 10, -4 }, { -8538, 10, -4 }, { 13918, 10, -4 }, { -2695, 10, -4 }, { 6242, 10, -4 }, { -1418, 10, -3 }, { -27, 10, -4 }, { -3464, 10, -4 }, { -7638, 10, -4 }, { -13028, 10, -4 }, { 3794, 10, -4 }, { -16625, 10, -4 }, { 18242, 10, -4 }, { -81, 10, -3 }, { -10189, 10, -4 }, { 6769, 10, -4 }, { -1976, 10, -3 }, { 92, 10, -4 }, { -12958, 10, -4 }, { 27807, 10, -4 }, { 38419, 10, -4 }, { -20428, 10, -4 }, { -8531, 10, -4 }, { 1737, 10, -3 }, { 20071, 10, -4 }, { -15097, 10, -4 }, { -11239, 10, -4 }, { 11354, 10, -4 }, { 23984, 10, -4 }, { 15162, 10, -4 }, { -21264, 10, -4 }, { 10946, 10, -4 }, { -25571, 10, -4 }, { 21143, 10, -4 }, { 18545, 10, -4 }, { 951, 10, -3 }, { -2047, 10, -3 }, { 16927, 10, -4 }, { -29915, 10, -4 }, { 5148, 10, -4 }, { -17946, 10, -4 }, { 26077, 10, -4 }, { 45029, 10, -4 }, { 40702, 10, -4 } }, z { { -6286, 10, -4 }, { -2044, 10, -4 }, { 687, 10, -4 }, { 2748, 10, -4 }, { -5611, 10, -4 }, { 486, 10, -4 }, { -294, 10, -4 }, { 5472, 10, -4 }, { 665, 10, -4 }, { -5542, 10, -4 }, { 6851, 10, -4 }, { 2051, 10, -4 }, { -1245, 10, -4 }, { 621, 10, -4 }, { -2819, 10, -4 }, { -5564, 10, -4 }, { 6829, 10, -4 }, { 7526, 10, -4 }, { -1507, 10, -4 }, { 599, 10, -4 }, { 5688, 10, -4 }, { -4255, 10, -4 }, { 4272, 10, -4 }, { -62, 10, -3 }, { -3979, 10, -4 }, { -4728, 10, -4 }, { -3722, 10, -4 }, { -16459, 10, -4 }, { -9794, 10, -4 }, { 6865, 10, -4 }, { -5797, 10, -4 }, { 10317, 10, -4 }, { 16118, 10, -4 }, { 4249, 10, -4 }, { -10613, 10, -4 }, { 11859, 10, -4 }, { -10759, 10, -4 }, { 11736, 10, -4 }, { 154, 10, -2 }, { 12438, 10, -4 }, { -3143, 10, -4 }, { 2749, 10, -4 }, { 9486, 10, -4 }, { -8055, 10, -4 }, { 7011, 10, -4 }, { -1635, 10, -4 }, { -12139, 10, -4 }, { -13317, 10, -4 }, { 3134, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00A4A1FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831166, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35594, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18193277618129201503", "10162869 55 18201145638018190631", "10411042 1 18195809562830332086", "11135609 127 18272082859329638944", "11315181 36 17632296775065930939", "11475781 23 14548472258582514025", "11719270 70 17704070673017678878", "12107698 1 18411136913730587644", "12166972 35 18201999932730681088", "12236239 1 17418092117779487231", "13885169 127 18342176631595647467", "13914758 101 18343303635071793155", "14118638 360 11743851247876863887", "14170010 4 18341893000703687720", "14251764 18 18410575080473847095", "14933364 13 18413388722582236537", "15183329 4 18412263900395940995", "15348495 7 18187935035585095683", "15419008 47 17749381555698488197", "15439362 3 18119813758417454996", "16120349 18 18201712994988079912", "20157964 124 18201722851141471414", "20721686 56 18261395589697453817", "21033648 29 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"Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52309, 10, -2 }, { 2373, 10, -2 }, { 26, 10, -1 }, { 79, 10, -2 }, { 2419, 10, -2 }, { 248, 10, -2 }, { -1, 10, -2 }, { -49, 10, -2 }, { -71, 10, -2 }, { -372, 10, -2 }, { 33, 10, -2 }, { -7, 10, -2 }, { 1, 10, -2 }, { 23, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1118876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2914, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 13, 8, 15, 2, 10, 7, 16, 3, 9, 4, 12, 11, 14, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.33", "13 0.33", "14 0.03", "15 0.04", "16 -0.15", "17 -0.15", "18 0.65", "19 -0.11", "2 -0.56", "20 -0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.29", "26 -0.3", "3 -0.84", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.18", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.37", "6 0.37", "7 0.28", "8 0.28", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 26 hydrophobe", "1 3 cation", "5 1 4 12 13 15 rings", "6 12 15 21 22 23 24 rings", "6 2 3 5 6 7 8 rings", "6 9 10 11 14 16 17 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }