PC-Compounds ::= { { id { id cid 17418097 }, 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 }, element { o, o, n, n, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 11, 19, 7, 8, 11, 10, 13, 19, 23, 46, 29, 31, 9, 32, 33, 13, 16, 15, 34, 35, 11, 12, 14, 36, 37, 17, 19, 38, 39, 21, 22, 18, 40, 20, 41, 20, 42, 43, 24, 44, 25, 45, 27, 47, 48, 26, 49, 26, 50, 51, 28, 29, 30, 52, 53, 31, 54, 55 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single } }, 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 }, conformers { { x { { 27943, 10, -4 }, { -21815, 10, -4 }, { 19405, 10, -4 }, { -2853, 10, -4 }, { -17628, 10, -4 }, { -28534, 10, -4 }, { 30878, 10, -4 }, { 8527, 10, -4 }, { 2925, 10, -3 }, { 7015, 10, -4 }, { 19233, 10, -4 }, { 6558, 10, -4 }, { -2348, 10, -4 }, { 73, 10, -4 }, { 27299, 10, -4 }, { 8324, 10, -4 }, { -13209, 10, -4 }, { -2549, 10, -4 }, { -14293, 10, -4 }, { -1332, 10, -3 }, { 38353, 10, -4 }, { 1444, 10, -3 }, { -30647, 10, -4 }, { 3655, 10, -3 }, { 12638, 10, -4 }, { 23694, 10, -4 }, { -31358, 10, -4 }, { -35282, 10, -4 }, { -28116, 10, -4 }, { -35836, 10, -4 }, { -32393, 10, -4 }, { 33239, 10, -4 }, { 39679, 10, -4 }, { 3809, 10, -3 }, { 20773, 10, -4 }, { 765, 10, -4 }, { 16609, 10, -4 }, { -87, 10, -4 }, { 607, 10, -3 }, { 16344, 10, -4 }, { -21697, 10, -4 }, { -2607, 10, -4 }, { -21797, 10, -4 }, { 4842, 10, -3 }, { 5723, 10, -4 }, { -10753, 10, -4 }, { -32648, 10, -4 }, { -38297, 10, -4 }, { 45157, 10, -4 }, { 2638, 10, -4 }, { 22286, 10, -4 }, { -37933, 10, -4 }, { -24956, 10, -4 }, { -38851, 10, -4 }, { -32647, 10, -4 } }, y { { -1206, 10, -4 }, { -4617, 10, -4 }, { 15557, 10, -4 }, { 155, 10, -2 }, { -23127, 10, -4 }, { -14781, 10, -4 }, { 15582, 10, -4 }, { 24417, 10, -4 }, { 5788, 10, -4 }, { 7452, 10, -4 }, { 6839, 10, -4 }, { -1865, 10, -4 }, { 24139, 10, -4 }, { -15001, 10, -4 }, { -8463, 10, -4 }, { 33357, 10, -4 }, { 32756, 10, -4 }, { 41887, 10, -4 }, { -13442, 10, -4 }, { 4159, 10, -3 }, { -1676, 10, -3 }, { -13339, 10, -4 }, { -23948, 10, -4 }, { -29933, 10, -4 }, { -26513, 10, -4 }, { -34809, 10, -4 }, { -1588, 10, -3 }, { -2543, 10, -4 }, { -21482, 10, -4 }, { 4683, 10, -4 }, { -1838, 10, -4 }, { 25677, 10, -4 }, { 12564, 10, -4 }, { 6344, 10, -4 }, { 8724, 10, -4 }, { 2941, 10, -4 }, { -3562, 10, -4 }, { -21801, 10, -4 }, { -19785, 10, -4 }, { 33916, 10, -4 }, { 3259, 10, -3 }, { 48724, 10, -4 }, { 482, 10, -2 }, { -13068, 10, -4 }, { -7021, 10, -4 }, { -30128, 10, -4 }, { -34517, 10, -4 }, { -20577, 10, -4 }, { -36392, 10, -4 }, { -30359, 10, -4 }, { -45071, 10, -4 }, { 2334, 10, -4 }, { -31837, 10, -4 }, { 15094, 10, -4 }, { 3358, 10, -4 } }, z { { 15234, 10, -4 }, { 28005, 10, -4 }, { 1323, 10, -4 }, { 18776, 10, -4 }, { 14605, 10, -4 }, { -28236, 10, -4 }, { -7672, 10, -4 }, { -106, 10, -3 }, { -19269, 10, -4 }, { 20957, 10, -4 }, { 12156, 10, -4 }, { 32747, 10, -4 }, { 7773, 10, -4 }, { 28714, 10, -4 }, { -14709, 10, -4 }, { -11888, 10, -4 }, { 5675, 10, -4 }, { -13873, 10, -4 }, { 23967, 10, -4 }, { -5094, 10, -4 }, { -12827, 10, -4 }, { -12369, 10, -4 }, { 8392, 10, -4 }, { -8609, 10, -4 }, { -815, 10, -3 }, { -627, 10, -3 }, { -4251, 10, -4 }, { -4028, 10, -4 }, { -16502, 10, -4 }, { -15894, 10, -4 }, { -27624, 10, -4 }, { -1116, 10, -3 }, { -1829, 10, -4 }, { -25747, 10, -4 }, { -25587, 10, -4 }, { 40725, 10, -4 }, { 36726, 10, -4 }, { 3731, 10, -3 }, { 20892, 10, -4 }, { -19172, 10, -4 }, { 12475, 10, -4 }, { -22313, 10, -4 }, { -663, 10, -3 }, { -14592, 10, -4 }, { -13859, 10, -4 }, { 12, 10, -1 }, { 6306, 10, -4 }, { 15485, 10, -4 }, { -7141, 10, -4 }, { -6453, 10, -4 }, { -3009, 10, -4 }, { 531, 10, -3 }, { -17317, 10, -4 }, { -15956, 10, -4 }, { -37146, 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 "0109C77100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 762459, 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 { 45704, 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 { "11578080 2 17631719466356357512", "12156800 1 17331359144472142043", "12422481 6 17189304463088545009", "1361 2 17040918140780728007", "13911987 19 17613755873347576316", "14251757 17 17894638028053437014", "14400156 162 12963155574539506846", "14674994 50 17268341726796221990", "15274700 242 17608099667675015610", "17921350 177 17829024839116498070", "19930381 70 17906462378404978407", "20600515 1 17677869310847862724", "20764821 26 18336840769800387279", "21304303 282 17605553237336189360", "238 59 17688860256744065725", "3052486 1 17615101318527520675", "3493558 16 13057293873764424296", "35225 105 17039564156244981471", "513532 50 17908940488724712319" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6063, 10, -1 }, { 597, 10, -2 }, { 509, 10, -2 }, { 325, 10, -2 }, { 77, 10, -2 }, { 377, 10, -2 }, { 172, 10, -2 }, { -426, 10, -2 }, { -401, 10, -2 }, { -91, 10, -2 }, { -142, 10, -2 }, { -125, 10, -2 }, { -121, 10, -2 }, { 42, 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 { 1313222, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 94, 49, 116, 23, 15, 93, 101, 110, 44, 28, 53, 91, 32, 111, 2, 77, 92, 52, 46, 54, 84, 113, 118, 79, 104, 27, 45, 82, 76, 36, 63, 90, 117, 72, 35, 47, 17, 7, 34, 121, 66, 88, 22, 40, 6, 62, 67, 112, 73, 106, 109, 41, 51, 38, 24, 60, 10, 37, 33, 75, 71, 59, 9, 100, 81, 102, 86, 85, 12, 4, 58, 43, 19, 55, 80, 16, 122, 48, 68, 97, 64, 30, 120, 39, 20, 89, 29, 87, 108, 61, 114, 50, 83, 103, 107, 74, 31, 119, 98, 42, 105, 11, 99, 96, 57, 26, 69, 14, 18, 78, 13, 95, 5, 21, 70, 115, 8, 56, 25, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.57", "10 0.39", "11 0.63", "12 0.06", "13 0.18", "14 0.06", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.44", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 0.16", "3 -0.48", "30 -0.15", "31 0.16", "4 -0.63", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.62", "7 0.3", "8 0.12", "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 { 9, 10, 0 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 15 21 22 24 25 26 rings", "6 3 4 8 10 11 13 rings", "6 6 27 28 29 30 31 rings", "6 8 13 16 17 18 20 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }