PC-Compounds ::= { { id { id cid 11395057 }, 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, 50, 51, 52, 53, 54 }, element { o, o, o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28 }, aid2 { 7, 10, 8, 11, 15, 24, 19, 25, 20, 26, 21, 27, 8, 9, 29, 12, 30, 13, 14, 11, 16, 15, 31, 32, 33, 20, 34, 19, 35, 18, 17, 36, 18, 22, 37, 21, 21, 23, 38, 39, 28, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 12, below 30, parity clockwise, type tetrahedral } }, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 5911, 10, -4 }, { 15988, 10, -4 }, { 42765, 10, -4 }, { -40348, 10, -4 }, { -45585, 10, -4 }, { -56379, 10, -4 }, { -1778, 10, -4 }, { 2169, 10, -4 }, { -16361, 10, -4 }, { 19191, 10, -4 }, { 24087, 10, -4 }, { -5807, 10, -4 }, { -24401, 10, -4 }, { -21756, 10, -4 }, { 37797, 10, -4 }, { 27946, 10, -4 }, { 41639, 10, -4 }, { 46565, 10, -4 }, { -35201, 10, -4 }, { -37845, 10, -4 }, { -43245, 10, -4 }, { 51026, 10, -4 }, { 56119, 10, -4 }, { 46294, 10, -4 }, { -459, 10, -2 }, { -52375, 10, -4 }, { -595, 10, -2 }, { 68986, 10, -4 }, { 644, 10, -4 }, { 1093, 10, -4 }, { -4761, 10, -4 }, { -16436, 10, -4 }, { -1977, 10, -4 }, { -20265, 10, -4 }, { -15564, 10, -4 }, { 24065, 10, -4 }, { 57238, 10, -4 }, { 59372, 10, -4 }, { 46021, 10, -4 }, { 48816, 10, -4 }, { 37558, 10, -4 }, { 50001, 10, -4 }, { 54219, 10, -4 }, { -49626, 10, -4 }, { -54253, 10, -4 }, { -38244, 10, -4 }, { -45187, 10, -4 }, { -58161, 10, -4 }, { -59247, 10, -4 }, { -56535, 10, -4 }, { -54555, 10, -4 }, { -70316, 10, -4 }, { 71991, 10, -4 }, { 7669, 10, -3 } }, y { { 591, 10, -3 }, { -21047, 10, -4 }, { -2507, 10, -3 }, { 6227, 10, -4 }, { 4426, 10, -4 }, { 879, 10, -3 }, { -531, 10, -3 }, { -17977, 10, -4 }, { -1548, 10, -4 }, { 2977, 10, -4 }, { -10076, 10, -4 }, { -30286, 10, -4 }, { -273, 10, -4 }, { 638, 10, -4 }, { -12386, 10, -4 }, { 13742, 10, -4 }, { 1143, 10, -3 }, { -1619, 10, -4 }, { 4099, 10, -4 }, { 3191, 10, -4 }, { 5376, 10, -4 }, { 22927, 10, -4 }, { 28118, 10, -4 }, { -30644, 10, -4 }, { -5053, 10, -4 }, { -728, 10, -3 }, { 22701, 10, -4 }, { 28016, 10, -4 }, { -6609, 10, -4 }, { -16589, 10, -4 }, { -32115, 10, -4 }, { -29314, 10, -4 }, { -39213, 10, -4 }, { -1954, 10, -4 }, { -238, 10, -4 }, { 23899, 10, -4 }, { -3463, 10, -4 }, { 20038, 10, -4 }, { 31159, 10, -4 }, { 32342, 10, -4 }, { -31129, 10, -4 }, { -40798, 10, -4 }, { -24743, 10, -4 }, { -1742, 10, -4 }, { -9226, 10, -4 }, { -12711, 10, -4 }, { -15095, 10, -4 }, { -4671, 10, -4 }, { -1095, 10, -3 }, { 27181, 10, -4 }, { 27878, 10, -4 }, { 23798, 10, -4 }, { 31991, 10, -4 }, { 23989, 10, -4 } }, z { { 522, 10, -4 }, { 1063, 10, -4 }, { 3329, 10, -4 }, { 23754, 10, -4 }, { -23816, 10, -4 }, { 1318, 10, -4 }, { -4164, 10, -4 }, { 3609, 10, -4 }, { -2699, 10, -4 }, { 1995, 10, -4 }, { 2155, 10, -4 }, { -613, 10, -4 }, { -14025, 10, -4 }, { 9973, 10, -4 }, { 3334, 10, -4 }, { 346, 10, -3 }, { 4782, 10, -4 }, { 4665, 10, -4 }, { 11323, 10, -4 }, { -12674, 10, -4 }, { -1, 10, -4 }, { 6263, 10, -4 }, { -6932, 10, -4 }, { -9316, 10, -4 }, { 30488, 10, -4 }, { -28322, 10, -4 }, { 1119, 10, -4 }, { -10591, 10, -4 }, { -14812, 10, -4 }, { 14449, 10, -4 }, { -11366, 10, -4 }, { 1768, 10, -4 }, { 4457, 10, -4 }, { -23937, 10, -4 }, { 18865, 10, -4 }, { 3442, 10, -4 }, { 5641, 10, -4 }, { 12788, 10, -4 }, { 11527, 10, -4 }, { -13793, 10, -4 }, { -15894, 10, -4 }, { -767, 10, -3 }, { -14024, 10, -4 }, { 40219, 10, -4 }, { 24776, 10, -4 }, { 3209, 10, -3 }, { -3098, 10, -3 }, { -37224, 10, -4 }, { -20633, 10, -4 }, { -8417, 10, -4 }, { 9398, 10, -4 }, { 2279, 10, -4 }, { -20224, 10, -4 }, { -4108, 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 "00ADDFF100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 122362, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50806, 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 { "10 15 17603586387059490984", "10411042 1 17762335813251574714", "10670039 82 16343436037134651008", "10912923 1 17704351065276865483", "11135926 11 18411986897266161944", "11796584 16 14117529709952130580", "12236239 1 17774714273843064975", "12390115 104 18267595787221109474", "12403259 415 17894628106815600799", "12523318 42 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datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 13, 11, 6, 15, 9, 14, 10, 12, 5, 8, 2, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "10 0.08", "11 0.08", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.14", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 0.08", "22 0.28", "23 -0.29", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 -0.3", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "40 0.15", "5 -0.36", "53 0.15", "54 0.15", "6 -0.36", "7 0.42", "8 0.28", "9 -0.14" } }, { 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 { 78, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 1 2 7 8 10 11 rings", "6 10 11 15 16 17 18 rings", "6 9 13 14 19 20 21 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }