PC-Compounds ::= { { id { id cid 71142594 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 40 }, aid2 { 21, 22, 10, 31, 18, 22, 31, 33, 30, 59, 31, 12, 13, 18, 16, 25, 11, 20, 22, 15, 17, 16, 17, 14, 41, 42, 16, 19, 18, 21, 43, 23, 24, 26, 44, 45, 46, 47, 25, 27, 28, 48, 49, 29, 50, 51, 52, 30, 53, 54, 55, 56, 32, 57, 32, 58, 34, 60, 61, 35, 36, 37, 62, 38, 63, 39, 64, 39, 65, 40, 66, 67, 68 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 20, bottom 11, below 22, parity counterclockwise, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -49743, 10, -4 }, { -34393, 10, -4 }, { -14568, 10, -4 }, { -57893, 10, -4 }, { -31251, 10, -4 }, { 74357, 10, -4 }, { -32536, 10, -4 }, { -1271, 10, -4 }, { 19299, 10, -4 }, { -36087, 10, -4 }, { -23988, 10, -4 }, { -81, 10, -4 }, { 11982, 10, -4 }, { 21192, 10, -4 }, { -25408, 10, -4 }, { 14058, 10, -4 }, { -10777, 10, -4 }, { -13358, 10, -4 }, { 34896, 10, -4 }, { -38453, 10, -4 }, { -38856, 10, -4 }, { -48721, 10, -4 }, { 40963, 10, -4 }, { 42701, 10, -4 }, { 32741, 10, -4 }, { -50656, 10, -4 }, { 54913, 10, -4 }, { 49327, 10, -4 }, { 38974, 10, -4 }, { 60832, 10, -4 }, { -32709, 10, -4 }, { 52861, 10, -4 }, { -2936, 10, -3 }, { -14676, 10, -4 }, { -9635, 10, -4 }, { -6073, 10, -4 }, { 4009, 10, -4 }, { 7571, 10, -4 }, { 12614, 10, -4 }, { 27202, 10, -4 }, { 12259, 10, -4 }, { 13491, 10, -4 }, { -976, 10, -3 }, { -39702, 10, -4 }, { -29797, 10, -4 }, { -40783, 10, -4 }, { -39458, 10, -4 }, { 50205, 10, -4 }, { 36281, 10, -4 }, { -59966, 10, -4 }, { -51228, 10, -4 }, { -50302, 10, -4 }, { 61453, 10, -4 }, { 56328, 10, -4 }, { 54875, 10, -4 }, { 41808, 10, -4 }, { 32976, 10, -4 }, { 57365, 10, -4 }, { 78309, 10, -4 }, { -35103, 10, -4 }, { -33346, 10, -4 }, { -16221, 10, -4 }, { -9886, 10, -4 }, { 7818, 10, -4 }, { 1418, 10, -3 }, { 32429, 10, -4 }, { 31523, 10, -4 }, { 29046, 10, -4 } }, y { { 19318, 10, -4 }, { -5975, 10, -4 }, { 37547, 10, -4 }, { 74, 10, -3 }, { -26684, 10, -4 }, { -3798, 10, -4 }, { -987, 10, -3 }, { 23405, 10, -4 }, { 1668, 10, -4 }, { 7999, 10, -4 }, { 13389, 10, -4 }, { 13616, 10, -4 }, { 27341, 10, -4 }, { 18643, 10, -4 }, { 2299, 10, -3 }, { 10598, 10, -4 }, { 8539, 10, -4 }, { 28762, 10, -4 }, { 17574, 10, -4 }, { 15166, 10, -4 }, { 28319, 10, -4 }, { 886, 10, -3 }, { 837, 10, -3 }, { 26176, 10, -4 }, { 572, 10, -4 }, { 9673, 10, -4 }, { 6814, 10, -4 }, { 3795, 10, -3 }, { -8476, 10, -4 }, { -2337, 10, -4 }, { -13781, 10, -4 }, { -9978, 10, -4 }, { -3632, 10, -3 }, { -37766, 10, -4 }, { -34946, 10, -4 }, { -41958, 10, -4 }, { -36319, 10, -4 }, { -4333, 10, -3 }, { -40509, 10, -4 }, { -4198, 10, -3 }, { 25225, 10, -4 }, { 38007, 10, -4 }, { 1014, 10, -4 }, { 25965, 10, -4 }, { 13728, 10, -4 }, { 37796, 10, -4 }, { 30156, 10, -4 }, { 20218, 10, -4 }, { 30129, 10, -4 }, { 12404, 10, -4 }, { 1396, 10, -3 }, { -1203, 10, -4 }, { 12524, 10, -4 }, { 34825, 10, -4 }, { 44018, 10, -4 }, { 44384, 10, -4 }, { -14597, 10, -4 }, { -17156, 10, -4 }, { 2286, 10, -4 }, { -33733, 10, -4 }, { -45891, 10, -4 }, { -3166, 10, -3 }, { -44203, 10, -4 }, { -34068, 10, -4 }, { -46585, 10, -4 }, { -32675, 10, -4 }, { -50101, 10, -4 }, { -44382, 10, -4 } }, z { { -631, 10, -3 }, { 132, 10, -2 }, { -21196, 10, -4 }, { 3299, 10, -4 }, { 6273, 10, -4 }, { 11714, 10, -4 }, { -9443, 10, -4 }, { -8633, 10, -4 }, { 11338, 10, -4 }, { 10704, 10, -4 }, { 3581, 10, -4 }, { 1094, 10, -4 }, { -13846, 10, -4 }, { -594, 10, -3 }, { -5733, 10, -4 }, { 2829, 10, -4 }, { 727, 10, -3 }, { -12691, 10, -4 }, { -6135, 10, -4 }, { 2402, 10, -3 }, { -9332, 10, -4 }, { 2222, 10, -4 }, { 2571, 10, -4 }, { -15522, 10, -4 }, { 11191, 10, -4 }, { 31125, 10, -4 }, { 2838, 10, -4 }, { -8431, 10, -4 }, { 19722, 10, -4 }, { 11502, 10, -4 }, { 2152, 10, -4 }, { 19938, 10, -4 }, { -4142, 10, -4 }, { -6873, 10, -4 }, { -19569, 10, -4 }, { 3276, 10, -4 }, { -22118, 10, -4 }, { 726, 10, -4 }, { -11969, 10, -4 }, { -14702, 10, -4 }, { -24577, 10, -4 }, { -11931, 10, -4 }, { 15009, 10, -4 }, { 22558, 10, -4 }, { 30613, 10, -4 }, { -4199, 10, -4 }, { -20109, 10, -4 }, { -20854, 10, -4 }, { -23485, 10, -4 }, { 26071, 10, -4 }, { 41195, 10, -4 }, { 32277, 10, -4 }, { -3685, 10, -4 }, { -634, 10, -4 }, { -15661, 10, -4 }, { -3727, 10, -4 }, { 26435, 10, -4 }, { 26741, 10, -4 }, { 5237, 10, -4 }, { -13121, 10, -4 }, { -583, 10, -4 }, { -27564, 10, -4 }, { 13202, 10, -4 }, { -32044, 10, -4 }, { 8717, 10, -4 }, { -12266, 10, -4 }, { -8756, 10, -4 }, { -25228, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043D8CC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1192858, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61138, 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 { "10190206 1 17757840305642855268", "10462674 125 16262039458087727926", "10622 236 18121205747773183479", "11285246 1 16390179905837075109", "11524674 6 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31 18412831269907522298" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 77213, 10, -2 }, { 1255, 10, -2 }, { 641, 10, -2 }, { 214, 10, -2 }, { 892, 10, -2 }, { 729, 10, -2 }, { -68, 10, -2 }, { -594, 10, -2 }, { -645, 10, -2 }, { -27, 10, -2 }, { 443, 10, -2 }, { -37, 10, -2 }, { -19, 10, -2 }, { -135, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1731139, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4062, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 23, 12, 19, 18, 10, 22, 14, 26, 13, 17, 8, 9, 25, 24, 20, 7, 5, 4, 2, 16, 21, 3, 6, 11, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "45", "1 -0.43", "10 0.48", "11 -0.14", "12 0.08", "13 0.44", "14 -0.14", "15 -0.12", "16 0.34", "17 -0.15", "18 0.62", "19 -0.14", "2 -0.43", "21 0.42", "22 0.66", "24 0.14", "25 0.31", "27 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.87", "32 -0.15", "33 0.42", "34 -0.14", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.14", "4 -0.57", "40 0.14", "43 0.15", "5 -0.43", "53 0.15", "57 0.15", "58 0.15", "59 0.45", "6 -0.53", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.57", "8 -0.47", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 26 hydrophobe", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 9 acceptor", "5 8 12 13 14 16 rings", "6 1 10 11 15 21 22 rings", "6 23 25 27 29 30 32 rings", "6 34 35 36 37 38 39 rings", "6 8 11 12 15 17 18 rings", "6 9 14 16 19 23 25 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }