PC-Compounds ::= { { id { id cid 60193560 }, 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 }, element { o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 23, 23, 24, 24, 24, 25, 25, 26, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 13, 52, 19, 29, 34, 7, 9, 11, 10, 16, 19, 19, 28, 56, 8, 10, 35, 9, 12, 36, 13, 37, 38, 39, 14, 40, 41, 17, 18, 42, 43, 15, 44, 45, 16, 46, 47, 48, 49, 20, 50, 21, 51, 22, 53, 22, 54, 26, 24, 25, 27, 55, 25, 57, 58, 59, 60, 27, 29, 30, 31, 32, 61, 33, 62, 33, 63, 64, 65, 66, 67 }, order { single, single, double, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 10, bottom 8, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 9, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 13, bottom 8, below 37, 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 }, conformers { { x { { -965, 10, -4 }, { -41378, 10, -4 }, { -28256, 10, -4 }, { -311, 10, -3 }, { -19503, 10, -4 }, { -30391, 10, -4 }, { -8013, 10, -4 }, { 3913, 10, -4 }, { 28, 10, -2 }, { -7152, 10, -4 }, { -14096, 10, -4 }, { 17296, 10, -4 }, { -6909, 10, -4 }, { -18172, 10, -4 }, { -26937, 10, -4 }, { -196, 10, -2 }, { 20218, 10, -4 }, { 26434, 10, -4 }, { -31278, 10, -4 }, { 32279, 10, -4 }, { 38495, 10, -4 }, { 4142, 10, -3 }, { 76606, 10, -4 }, { 76693, 10, -4 }, { 78555, 10, -4 }, { 53773, 10, -4 }, { 64155, 10, -4 }, { -37079, 10, -4 }, { -35878, 10, -4 }, { -44925, 10, -4 }, { -42523, 10, -4 }, { -51568, 10, -4 }, { -50368, 10, -4 }, { -14534, 10, -4 }, { -17681, 10, -4 }, { 695, 10, -4 }, { 12286, 10, -4 }, { 1427, 10, -4 }, { -6242, 10, -4 }, { -10532, 10, -4 }, { -23119, 10, -4 }, { -16358, 10, -4 }, { -895, 10, -3 }, { -9288, 10, -4 }, { -23906, 10, -4 }, { -31121, 10, -4 }, { -35469, 10, -4 }, { -9389, 10, -4 }, { -24882, 10, -4 }, { 13156, 10, -4 }, { 24482, 10, -4 }, { -7405, 10, -4 }, { 34408, 10, -4 }, { 45506, 10, -4 }, { 85388, 10, -4 }, { -24245, 10, -4 }, { 85336, 10, -4 }, { 67363, 10, -4 }, { 70471, 10, -4 }, { 88448, 10, -4 }, { -45971, 10, -4 }, { -41637, 10, -4 }, { -5762, 10, -3 }, { -55528, 10, -4 }, { -962, 10, -3 }, { -9538, 10, -4 }, { -13661, 10, -4 } }, y { { -40988, 10, -4 }, { -1679, 10, -4 }, { 22493, 10, -4 }, { -31048, 10, -4 }, { -7915, 10, -4 }, { 812, 10, -3 }, { -17667, 10, -4 }, { -17613, 10, -4 }, { -32914, 10, -4 }, { -7133, 10, -4 }, { -40503, 10, -4 }, { -10844, 10, -4 }, { -3985, 10, -3 }, { -41641, 10, -4 }, { -30383, 10, -4 }, { -17345, 10, -4 }, { 1949, 10, -4 }, { -17524, 10, -4 }, { -399, 10, -4 }, { 8063, 10, -4 }, { -1141, 10, -3 }, { 1382, 10, -4 }, { 19207, 10, -4 }, { 2936, 10, -3 }, { 33742, 10, -4 }, { 7647, 10, -4 }, { 12907, 10, -4 }, { 20465, 10, -4 }, { 27399, 10, -4 }, { 2567, 10, -3 }, { 39537, 10, -4 }, { 3781, 10, -3 }, { 44743, 10, -4 }, { 26364, 10, -4 }, { -17541, 10, -4 }, { -14027, 10, -4 }, { -38409, 10, -4 }, { -8443, 10, -4 }, { 287, 10, -3 }, { -50634, 10, -4 }, { -38534, 10, -4 }, { -34513, 10, -4 }, { -50213, 10, -4 }, { -42924, 10, -4 }, { -50957, 10, -4 }, { -34086, 10, -4 }, { -28667, 10, -4 }, { -19169, 10, -4 }, { -12414, 10, -4 }, { 7245, 10, -4 }, { -27418, 10, -4 }, { -45438, 10, -4 }, { 18042, 10, -4 }, { -16728, 10, -4 }, { 12876, 10, -4 }, { 5383, 10, -4 }, { 29642, 10, -4 }, { 3194, 10, -3 }, { 39255, 10, -4 }, { 36965, 10, -4 }, { 20883, 10, -4 }, { 44995, 10, -4 }, { 41906, 10, -4 }, { 54203, 10, -4 }, { 21011, 10, -4 }, { 23756, 10, -4 }, { 37119, 10, -4 } }, z { { -34127, 10, -4 }, { 20192, 10, -4 }, { -21951, 10, -4 }, { 1557, 10, -4 }, { 15774, 10, -4 }, { 2203, 10, -4 }, { -2983, 10, -4 }, { -12872, 10, -4 }, { -11995, 10, -4 }, { 7885, 10, -4 }, { 3548, 10, -4 }, { -9083, 10, -4 }, { -21259, 10, -4 }, { 18267, 10, -4 }, { 23794, 10, -4 }, { 26994, 10, -4 }, { -13813, 10, -4 }, { -931, 10, -4 }, { 13225, 10, -4 }, { -10392, 10, -4 }, { 2488, 10, -4 }, { -2242, 10, -4 }, { 7808, 10, -4 }, { 18856, 10, -4 }, { 4625, 10, -4 }, { 1267, 10, -4 }, { 4234, 10, -4 }, { 274, 10, -4 }, { -1177, 10, -3 }, { 10566, 10, -4 }, { -1352, 10, -3 }, { 8815, 10, -4 }, { -3228, 10, -4 }, { -22207, 10, -4 }, { -8225, 10, -4 }, { -22782, 10, -4 }, { -11851, 10, -4 }, { 14579, 10, -4 }, { 3554, 10, -4 }, { 129, 10, -3 }, { -2365, 10, -4 }, { -22695, 10, -4 }, { -18454, 10, -4 }, { 24586, 10, -4 }, { 19309, 10, -4 }, { 33249, 10, -4 }, { 17131, 10, -4 }, { 30512, 10, -4 }, { 35252, 10, -4 }, { -20148, 10, -4 }, { 3067, 10, -4 }, { -39899, 10, -4 }, { -14151, 10, -4 }, { 8878, 10, -4 }, { 7008, 10, -4 }, { -5402, 10, -4 }, { 25384, 10, -4 }, { 23725, 10, -4 }, { -3, 10, -3 }, { 1602, 10, -4 }, { 20231, 10, -4 }, { -22875, 10, -4 }, { 1685, 10, -3 }, { -4585, 10, -4 }, { -30377, 10, -4 }, { -12824, 10, -4 }, { -24043, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967B1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 118928, 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 { 45671, 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 { "10074138 170 17967818279371317249", "10369192 42 18272097084609190881", "10675989 125 17908427952639346000", "10904742 38 18341885299564361896", "10930396 42 18190179177477412963", "11112241 14 18267304227688399685", "11135609 201 18412543185277168017", "11720765 8 17187286768999402167", "13911987 19 17775007881606560779", "14950920 106 16806454789396419936", "15324884 4 18124067613284048166", "15326921 28 18411693310043833728", "15513586 35 17679872793197301724", "16114785 44 18337382837865622790", "19304152 47 18265338498708440546", "19309040 13 17487070968149883169", "21033648 29 18336835208213286668", "23522609 53 17604724399639480108", "23523766 6 16689057927054942502", "23569914 2 16985425548736013232", "376196 1 18267303132017727179", "4112364 45 18115019680812251392", "42767 28 14476663209764685248", "484985 159 8213879088213140413", "4938544 92 18261954158810093712", "5219985 13 18411139100111521732", "6677587 24 17619314669003744413", "9896288 288 18261397814506558802" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66715, 10, -2 }, { 1542, 10, -2 }, { 71, 10, -1 }, { 25, 10, -1 }, { 3631, 10, -2 }, { 9, 10, -1 }, { 41, 10, -2 }, { -2724, 10, -2 }, { -756, 10, -2 }, { -78, 10, -1 }, { 129, 10, -2 }, { -181, 10, -2 }, { 183, 10, -2 }, { 412, 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 { 1419159, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3696, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 54, 11, 15, 57, 16, 25, 45, 13, 55, 23, 52, 34, 27, 60, 46, 62, 30, 9, 41, 40, 49, 42, 48, 8, 29, 32, 51, 20, 59, 26, 58, 43, 39, 6, 44, 33, 38, 19, 47, 24, 36, 35, 5, 50, 10, 12, 61, 22, 31, 17, 53, 28, 2, 7, 21, 4, 37, 56, 14, 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 { "46", "1 -0.68", "10 0.3", "11 0.27", "12 -0.11", "13 0.28", "16 0.3", "17 -0.15", "18 -0.15", "19 0.69", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.07", "24 -0.2", "25 -0.2", "26 -0.07", "27 -0.1", "28 0.12", "29 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.69", "5 -0.66", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "55 0.1", "56 0.37", "57 0.1", "58 0.1", "59 0.1", "6 -0.55", "60 0.1", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 0.21", "8 0.11", "9 0.21" } }, { 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 { 82, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "4 4 7 8 9 rings", "6 12 17 18 20 21 22 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }