PC-Compounds ::= { { id { id cid 5283202 }, 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, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 4, 5, 12, 47, 12, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 12, 33, 34, 13, 35, 14, 36, 37, 19, 38, 16, 17, 39, 40, 18, 41, 42, 21, 43, 44, 23, 45, 46, 20, 48, 22, 49, 50, 22, 51, 55, 52, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity any, type tetrahedral }, planar { left 9, ltop 7, lbottom 32, right 11, rtop 13, rbottom 35, parity same, type planar }, planar { left 14, ltop 13, lbottom 38, right 19, rtop 20, rbottom 48, parity same, type planar }, planar { left 21, ltop 17, lbottom 51, right 22, rtop 20, rbottom 55, parity same, 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, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -22942, 10, -4 }, { 40315, 10, -4 }, { 30361, 10, -4 }, { -9184, 10, -4 }, { -2018, 10, -3 }, { -2841, 10, -4 }, { -23124, 10, -4 }, { 8324, 10, -4 }, { -36235, 10, -4 }, { 1967, 10, -3 }, { -37667, 10, -4 }, { 30389, 10, -4 }, { -27028, 10, -4 }, { -29139, 10, -4 }, { 18392, 10, -4 }, { 16238, 10, -4 }, { 1074, 10, -3 }, { 23788, 10, -4 }, { -20635, 10, -4 }, { -7771, 10, -4 }, { 12681, 10, -4 }, { 4426, 10, -4 }, { 21419, 10, -4 }, { -2888, 10, -4 }, { -22634, 10, -4 }, { 1277, 10, -4 }, { -10338, 10, -4 }, { -14795, 10, -4 }, { -23263, 10, -4 }, { 12318, 10, -4 }, { 4106, 10, -4 }, { -44966, 10, -4 }, { 24292, 10, -4 }, { 15866, 10, -4 }, { -47677, 10, -4 }, { -17127, 10, -4 }, { -27096, 10, -4 }, { -38076, 10, -4 }, { 29108, 10, -4 }, { 15115, 10, -4 }, { 19594, 10, -4 }, { 5519, 10, -4 }, { 14316, 10, -4 }, { 158, 10, -4 }, { 20558, 10, -4 }, { 34531, 10, -4 }, { 47273, 10, -4 }, { -23312, 10, -4 }, { -9175, 10, -4 }, { -5877, 10, -4 }, { 2136, 10, -3 }, { 1079, 10, -3 }, { 26911, 10, -4 }, { 24816, 10, -4 }, { 6561, 10, -4 } }, y { { -32221, 10, -4 }, { -11479, 10, -4 }, { -9021, 10, -4 }, { -28579, 10, -4 }, { -18401, 10, -4 }, { -34055, 10, -4 }, { -9179, 10, -4 }, { -25192, 10, -4 }, { -1913, 10, -4 }, { -22736, 10, -4 }, { 993, 10, -3 }, { -13773, 10, -4 }, { 18144, 10, -4 }, { 20674, 10, -4 }, { 17905, 10, -4 }, { 21447, 10, -4 }, { 27116, 10, -4 }, { 11829, 10, -4 }, { 16587, 10, -4 }, { 896, 10, -3 }, { 23465, 10, -4 }, { 15372, 10, -4 }, { 15118, 10, -4 }, { -28907, 10, -4 }, { -14361, 10, -4 }, { -43955, 10, -4 }, { -35605, 10, -4 }, { -2152, 10, -4 }, { -14805, 10, -4 }, { -29915, 10, -4 }, { -15606, 10, -4 }, { -6643, 10, -4 }, { -32265, 10, -4 }, { -17813, 10, -4 }, { 14224, 10, -4 }, { 14203, 10, -4 }, { 27985, 10, -4 }, { 26125, 10, -4 }, { 18273, 10, -4 }, { 7576, 10, -4 }, { 31725, 10, -4 }, { 21079, 10, -4 }, { 37408, 10, -4 }, { 27449, 10, -4 }, { 1531, 10, -4 }, { 12312, 10, -4 }, { -561, 10, -3 }, { 18926, 10, -4 }, { -566, 10, -4 }, { 5991, 10, -4 }, { 27583, 10, -4 }, { 14383, 10, -4 }, { 8132, 10, -4 }, { 25257, 10, -4 }, { 13334, 10, -4 } }, z { { 7285, 10, -4 }, { 814, 10, -4 }, { -1945, 10, -3 }, { 5578, 10, -4 }, { 4667, 10, -4 }, { -6631, 10, -4 }, { 16114, 10, -4 }, { -12361, 10, -4 }, { 14985, 10, -4 }, { -2401, 10, -4 }, { 8827, 10, -4 }, { -8179, 10, -4 }, { 2036, 10, -4 }, { -12624, 10, -4 }, { 4431, 10, -4 }, { 1918, 10, -3 }, { -5126, 10, -4 }, { 28357, 10, -4 }, { -22182, 10, -4 }, { -20411, 10, -4 }, { -19557, 10, -4 }, { -26363, 10, -4 }, { 43012, 10, -4 }, { 1436, 10, -3 }, { -5063, 10, -4 }, { -4324, 10, -4 }, { -14495, 10, -4 }, { 17232, 10, -4 }, { 25544, 10, -4 }, { -21419, 10, -4 }, { -15442, 10, -4 }, { 19398, 10, -4 }, { 388, 10, -4 }, { 6606, 10, -4 }, { 8685, 10, -4 }, { 4228, 10, -4 }, { 6929, 10, -4 }, { -15552, 10, -4 }, { 2103, 10, -4 }, { 2825, 10, -4 }, { 21009, 10, -4 }, { 21481, 10, -4 }, { -3792, 10, -4 }, { -2435, 10, -4 }, { 26428, 10, -4 }, { 26231, 10, -4 }, { -2844, 10, -4 }, { -32478, 10, -4 }, { -25695, 10, -4 }, { -10084, 10, -4 }, { -24636, 10, -4 }, { 45527, 10, -4 }, { 49399, 10, -4 }, { 45355, 10, -4 }, { -36824, 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 "00509D8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 131941, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30504, 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 { "13615921 28 17488487224608657288", "144659 39 17822555124411413640", "19777482 4 16956991159495593873", "20600515 1 18053129262290763926", "35225 105 17626663061314270829", "3524813 1 18263938635089756267", "5282274 181 18336840765536704791", "5283178 26 18337954480547475289", "58250162 1 17042349682837983661" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45572, 10, -2 }, { 572, 10, -2 }, { 445, 10, -2 }, { 35, 10, -1 }, { 87, 10, -2 }, { 288, 10, -2 }, { 237, 10, -2 }, { -49, 10, -2 }, { 213, 10, -2 }, { -4, 10, -2 }, { -67, 10, -2 }, { -223, 10, -2 }, { -27, 10, -1 }, { 258, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 869569, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2785, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 91, 71, 27, 68, 23, 58, 19, 36, 76, 65, 73, 12, 98, 62, 15, 46, 103, 80, 51, 69, 48, 2, 100, 7, 63, 74, 77, 56, 75, 18, 83, 47, 5, 33, 79, 82, 84, 94, 37, 49, 72, 32, 70, 85, 21, 88, 97, 31, 78, 45, 90, 64, 10, 30, 104, 26, 81, 101, 66, 3, 55, 41, 17, 40, 59, 11, 67, 20, 92, 14, 39, 42, 95, 52, 93, 99, 61, 16, 87, 35, 86, 96, 43, 50, 89, 29, 34, 38, 24, 102, 22, 60, 6, 13, 54, 57, 9, 53, 25, 4, 44, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "10 0.06", "11 -0.29", "12 0.66", "13 0.28", "14 -0.29", "17 0.14", "19 -0.29", "2 -0.65", "20 0.28", "21 -0.29", "22 -0.29", "24 0.1", "25 0.1", "3 -0.57", "32 0.15", "35 0.15", "38 0.15", "4 -0.05", "47 0.5", "48 0.15", "5 -0.05", "51 0.15", "55 0.15", "6 0.09", "7 0.23", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 146, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "3 2 3 12 anion", "5 15 16 17 18 21 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }