PC-Compounds ::= { { id { id cid 50884361 }, 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 }, element { br, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 17, 10, 13, 12, 22, 8, 24, 11, 13, 23, 9, 14, 15, 9, 12, 27, 11, 18, 19, 17, 16, 16, 28, 17, 29, 23, 20, 30, 21, 31, 21, 32, 33, 25, 34, 35, 36, 37, 38, 26, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, triple, double, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 28, right 16, rtop 13, rbottom 23, 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 }, conformers { { x { { -36445, 10, -4 }, { 33944, 10, -4 }, { -37302, 10, -4 }, { -19372, 10, -4 }, { 21784, 10, -4 }, { 388, 10, -2 }, { -4263, 10, -4 }, { -1747, 10, -3 }, { -6356, 10, -4 }, { 34456, 10, -4 }, { 2737, 10, -3 }, { -26489, 10, -4 }, { 246, 10, -2 }, { 7466, 10, -4 }, { -13283, 10, -4 }, { 20568, 10, -4 }, { -24396, 10, -4 }, { 40681, 10, -4 }, { 26497, 10, -4 }, { 39665, 10, -4 }, { 3267, 10, -3 }, { -49176, 10, -4 }, { 30539, 10, -4 }, { -13504, 10, -4 }, { -59574, 10, -4 }, { -7141, 10, -3 }, { 509, 10, -4 }, { 5215, 10, -4 }, { -11613, 10, -4 }, { 46158, 10, -4 }, { 21054, 10, -4 }, { 4441, 10, -3 }, { 31985, 10, -4 }, { -52601, 10, -4 }, { -47129, 10, -4 }, { -262, 10, -3 }, { -17596, 10, -4 }, { -15885, 10, -4 }, { -57305, 10, -4 }, { -74166, 10, -4 }, { -7856, 10, -3 } }, y { { 13535, 10, -4 }, { 2016, 10, -4 }, { -6959, 10, -4 }, { -9763, 10, -4 }, { 1289, 10, -4 }, { 41143, 10, -4 }, { 18096, 10, -4 }, { -155, 10, -4 }, { 8226, 10, -4 }, { -12797, 10, -4 }, { -11254, 10, -4 }, { 1334, 10, -4 }, { 9014, 10, -4 }, { 26906, 10, -4 }, { 19585, 10, -4 }, { 22477, 10, -4 }, { 11203, 10, -4 }, { -2491, 10, -3 }, { -2224, 10, -3 }, { -35624, 10, -4 }, { -34329, 10, -4 }, { -2665, 10, -4 }, { 33058, 10, -4 }, { -22528, 10, -4 }, { -13276, 10, -4 }, { -11381, 10, -4 }, { 7033, 10, -4 }, { 3752, 10, -3 }, { 2729, 10, -3 }, { -25995, 10, -4 }, { -21338, 10, -4 }, { -45089, 10, -4 }, { -42771, 10, -4 }, { 6877, 10, -4 }, { -1182, 10, -4 }, { -21658, 10, -4 }, { -26956, 10, -4 }, { -29072, 10, -4 }, { -23085, 10, -4 }, { -1785, 10, -4 }, { -19505, 10, -4 } }, z { { 24946, 10, -4 }, { -12658, 10, -4 }, { 157, 10, -3 }, { -19143, 10, -4 }, { 10076, 10, -4 }, { -4022, 10, -4 }, { -944, 10, -4 }, { -9672, 10, -4 }, { -10576, 10, -4 }, { -3849, 10, -4 }, { 8104, 10, -4 }, { 863, 10, -4 }, { -157, 10, -4 }, { -1896, 10, -4 }, { 9592, 10, -4 }, { -1639, 10, -4 }, { 10495, 10, -4 }, { -7268, 10, -4 }, { 16929, 10, -4 }, { 1641, 10, -4 }, { 13588, 10, -4 }, { -5042, 10, -4 }, { -2984, 10, -4 }, { -16689, 10, -4 }, { -3601, 10, -4 }, { 2336, 10, -4 }, { -18928, 10, -4 }, { -2741, 10, -4 }, { 17093, 10, -4 }, { -16579, 10, -4 }, { 26287, 10, -4 }, { -816, 10, -4 }, { 20394, 10, -4 }, { -881, 10, -4 }, { -15713, 10, -4 }, { -15892, 10, -4 }, { -7554, 10, -4 }, { -25119, 10, -4 }, { -7695, 10, -4 }, { 6567, 10, -4 }, { 3049, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "03086F0900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 84529, 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 { 45749, 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 17968650524154805524", "117089 54 18125734382707647455", "12107183 9 18124886659869593785", "12422481 6 17703237192175308767", "12553582 1 18192994807987114290", "12633257 1 18056771926954251713", "12788726 201 17488758890391987793", "12839892 36 17775011133656276591", "13009979 54 17988083270840309832", "13533116 47 18340770433612306761", "13583140 156 18121225548263098761", "13785724 45 18198069084024434167", "15537594 2 18193576483908268770", "15927050 60 18123470746005649263", "17349148 13 17918274255986655037", "1813 80 18267307538891010534", "19319366 153 18196654218549033372", "20291156 8 18119812413596020002", "20645477 70 18261669354680054957", "20775438 99 18116420630462490739", "21033648 29 15267059177810074793", "21133410 230 15244021900952599937", "21285901 2 17095793404354203261", "21421861 104 18339069492907544356", "21731516 1 18264202505290692276", "25222932 49 17912363431557396551", "345986 75 18202562856850657353", "34797466 226 16515689983313623855", "465052 167 18412831287430607823", "56633871 153 17910120101276702899", "70251023 43 18261674774749194393", "7097593 13 18343302539850214784", "7970288 3 18192991517520868090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52316, 10, -2 }, { 1159, 10, -2 }, { 438, 10, -2 }, { 167, 10, -2 }, { 1655, 10, -2 }, { 112, 10, -2 }, { -53, 10, -2 }, { -751, 10, -2 }, { -59, 10, -2 }, { -689, 10, -2 }, { -28, 10, -2 }, { 69, 10, -2 }, { -42, 10, -2 }, { -255, 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 { 1101327, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2997, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 91, 87, 59, 21, 58, 65, 98, 84, 107, 32, 31, 16, 64, 35, 104, 49, 103, 95, 24, 19, 66, 94, 40, 102, 52, 106, 42, 47, 15, 26, 8, 92, 38, 18, 60, 83, 5, 69, 82, 71, 93, 72, 29, 53, 51, 100, 67, 28, 97, 41, 86, 54, 34, 46, 90, 7, 89, 108, 70, 57, 37, 39, 75, 10, 36, 3, 81, 99, 78, 56, 9, 62, 109, 88, 13, 105, 14, 63, 23, 85, 55, 76, 80, 50, 11, 20, 68, 2, 25, 33, 77, 4, 45, 96, 30, 12, 22, 27, 17, 6, 79, 44, 73, 74, 43, 61, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.11", "10 0.04", "11 0.23", "12 0.08", "13 0.33", "14 -0.18", "15 -0.15", "16 0.11", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.42", "23 0.49", "24 0.28", "25 -0.29", "26 -0.3", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "5 -0.57", "6 -0.56", "7 0.03", "8 0.08", "9 -0.15" } }, { 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 { 6, 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 hydrophobe", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 2 5 10 11 13 rings", "6 10 11 18 19 20 21 rings", "6 7 8 9 12 15 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 } } }