PC-Compounds ::= { { id { id cid 68205110 }, 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 }, element { 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 7, 11, 31, 7, 13, 8, 13, 25, 30, 6, 7, 8, 9, 10, 12, 16, 17, 14, 32, 15, 33, 34, 14, 35, 18, 36, 19, 20, 21, 37, 22, 38, 24, 25, 26, 39, 27, 40, 23, 41, 23, 42, 43, 29, 44, 45, 28, 46, 28, 47, 48, 30, 49, 50 }, order { single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, 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 }, conformers { { x { { -7252, 10, -4 }, { 15869, 10, -4 }, { 29899, 10, -4 }, { 62699, 10, -4 }, { 6055, 10, -4 }, { -5249, 10, -4 }, { 519, 10, -3 }, { 19017, 10, -4 }, { -19031, 10, -4 }, { -3689, 10, -4 }, { -8858, 10, -4 }, { 20286, 10, -4 }, { 27734, 10, -4 }, { 9094, 10, -4 }, { -23257, 10, -4 }, { -25976, 10, -4 }, { -2531, 10, -3 }, { 39428, 10, -4 }, { -27992, 10, -4 }, { -3188, 10, -3 }, { -39203, 10, -4 }, { -38535, 10, -4 }, { -45482, 10, -4 }, { 39097, 10, -4 }, { 51367, 10, -4 }, { -41352, 10, -4 }, { -45238, 10, -4 }, { -49974, 10, -4 }, { 50552, 10, -4 }, { 61994, 10, -4 }, { -12941, 10, -4 }, { -12246, 10, -4 }, { -2693, 10, -4 }, { -5485, 10, -4 }, { 30182, 10, -4 }, { 10404, 10, -4 }, { -21226, 10, -4 }, { -20039, 10, -4 }, { -21378, 10, -4 }, { -28311, 10, -4 }, { -44609, 10, -4 }, { -43421, 10, -4 }, { -55774, 10, -4 }, { 30088, 10, -4 }, { 52395, 10, -4 }, { -45042, 10, -4 }, { -51955, 10, -4 }, { -60378, 10, -4 }, { 50534, 10, -4 }, { 71194, 10, -4 } }, y { { 466, 10, -3 }, { 6204, 10, -4 }, { -13356, 10, -4 }, { 11297, 10, -4 }, { -15877, 10, -4 }, { -24233, 10, -4 }, { -1995, 10, -4 }, { -21254, 10, -4 }, { -19647, 10, -4 }, { -38047, 10, -4 }, { 18415, 10, -4 }, { -35113, 10, -4 }, { -58, 10, -4 }, { -43489, 10, -4 }, { 22545, 10, -4 }, { -16981, 10, -4 }, { -17911, 10, -4 }, { 8336, 10, -4 }, { 27642, 10, -4 }, { 21277, 10, -4 }, { -1258, 10, -3 }, { -1351, 10, -3 }, { -10844, 10, -4 }, { 21122, 10, -4 }, { 3932, 10, -4 }, { 31474, 10, -4 }, { 25108, 10, -4 }, { 30208, 10, -4 }, { 29001, 10, -4 }, { 23672, 10, -4 }, { 1685, 10, -4 }, { -44761, 10, -4 }, { 24856, 10, -4 }, { 2016, 10, -3 }, { -39623, 10, -4 }, { -54262, 10, -4 }, { -18264, 10, -4 }, { -19937, 10, -4 }, { 28651, 10, -4 }, { 17319, 10, -4 }, { -10496, 10, -4 }, { -1214, 10, -3 }, { -7402, 10, -4 }, { 25177, 10, -4 }, { -5888, 10, -4 }, { 35432, 10, -4 }, { 24109, 10, -4 }, { 33181, 10, -4 }, { 3899, 10, -3 }, { 2941, 10, -3 } }, z { { -995, 10, -4 }, { -443, 10, -4 }, { 683, 10, -4 }, { -5785, 10, -4 }, { 156, 10, -4 }, { 185, 10, -4 }, { -405, 10, -4 }, { 704, 10, -4 }, { -376, 10, -4 }, { 762, 10, -4 }, { 2541, 10, -4 }, { 1275, 10, -4 }, { 109, 10, -4 }, { 1308, 10, -4 }, { 1244, 10, -4 }, { 11423, 10, -4 }, { -12709, 10, -4 }, { 63, 10, -4 }, { -10845, 10, -4 }, { 12134, 10, -4 }, { 10889, 10, -4 }, { -13245, 10, -4 }, { -1445, 10, -4 }, { 5518, 10, -4 }, { -5418, 10, -4 }, { -12045, 10, -4 }, { 10936, 10, -4 }, { -1155, 10, -4 }, { 5327, 10, -4 }, { -388, 10, -4 }, { -8829, 10, -4 }, { 795, 10, -4 }, { -3862, 10, -4 }, { 12839, 10, -4 }, { 1708, 10, -4 }, { 1759, 10, -4 }, { 2112, 10, -3 }, { -22003, 10, -4 }, { -19409, 10, -4 }, { 21605, 10, -4 }, { 20075, 10, -4 }, { -22847, 10, -4 }, { -1862, 10, -4 }, { 10055, 10, -4 }, { -9945, 10, -4 }, { -21462, 10, -4 }, { 19411, 10, -4 }, { -209, 10, -3 }, { 9537, 10, -4 }, { -781, 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 "0410BA3600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1156083, 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 { 45849, 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 { "10411042 1 17474390652396950386", "10670039 82 18338799017721886812", "10871710 139 18341047501836656975", "1100329 8 18050566244604293458", "11135609 187 18338504245885975117", "11513181 2 18273216382697970286", "12390115 104 18341625818898466944", "12422481 6 17458625571367377420", "12633046 712 15769780152026058214", "12788726 201 18196638799510841770", "13140716 1 18264770965223093346", "13583140 156 17537736391201716267", "13911987 19 18191570051123430087", "14394314 77 18341901758575521713", "14790565 3 18410579513185999672", "15082195 135 18196634238419233919", "15324884 4 17317621881324587213", "15439362 3 17976532811123641548", "15575132 122 18409166653291631789", "17980427 23 17458918114280040268", "21033648 29 18342167921418607992", "21236236 1 18411982489664650996", "21279426 13 18270410395523405398", "23559900 14 18124026832606248938", "283562 15 18339636862640964407", "350125 39 18338802324488417968", "469060 322 18262535791902908025", "508706 21 18339640169713197488", "5104073 3 18333729096501948224", "5171179 24 17772457135216882489", "6036956 94 17974291228757611341", "7288768 16 18040156210499496083", "9981440 41 18335139812459068779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59746, 10, -2 }, { 1203, 10, -2 }, { 547, 10, -2 }, { 103, 10, -2 }, { 1169, 10, -2 }, { 206, 10, -2 }, { 5, 10, -2 }, { -1271, 10, -2 }, { 54, 10, -2 }, { -137, 10, -2 }, { -7, 10, -2 }, { -112, 10, -2 }, { -23, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1345053, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3075, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 6, 13, 2, 17, 16, 3, 10, 5, 8, 18, 14, 12, 11, 7, 4, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.87", "10 -0.15", "11 0.51", "12 -0.15", "13 0.62", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.62", "30 0.16", "31 0.4", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "7 0.41", "8 0.31" } }, { 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 { 5, 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 donor", "1 4 acceptor", "3 1 2 7 cation", "3 2 3 13 cation", "6 15 19 20 26 27 28 rings", "6 2 3 5 7 8 13 rings", "6 4 18 24 25 29 30 rings", "6 5 6 8 10 12 14 rings", "6 9 16 17 21 22 23 rings" } } }, count { heavy-atom 30, 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 3 } } }