PC-Compounds ::= { { id { id cid 6083 }, 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 }, element { p, o, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 23 }, aid2 { 5, 6, 7, 8, 16, 17, 14, 30, 15, 31, 18, 36, 37, 16, 19, 20, 20, 21, 19, 23, 22, 23, 22, 34, 35, 15, 16, 24, 17, 25, 26, 18, 27, 28, 29, 21, 32, 22, 33 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 15, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 9, bottom 14, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 18, below 27, parity clockwise, 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 }, conformers { { x { { 44798, 10, -4 }, { 1017, 10, -3 }, { -7355, 10, -4 }, { 12625, 10, -4 }, { 35092, 10, -4 }, { 36381, 10, -4 }, { 56477, 10, -4 }, { 49595, 10, -4 }, { -10832, 10, -4 }, { -17183, 10, -4 }, { -32595, 10, -4 }, { -50643, 10, -4 }, { -46558, 10, -4 }, { 2271, 10, -4 }, { 15341, 10, -4 }, { -1975, 10, -4 }, { 21325, 10, -4 }, { 30125, 10, -4 }, { -24498, 10, -4 }, { -6922, 10, -4 }, { -28231, 10, -4 }, { -41874, 10, -4 }, { -45533, 10, -4 }, { 3998, 10, -4 }, { 21695, 10, -4 }, { -7131, 10, -4 }, { 26894, 10, -4 }, { 24371, 10, -4 }, { 38491, 10, -4 }, { -843, 10, -3 }, { 21174, 10, -4 }, { 3468, 10, -4 }, { -52836, 10, -4 }, { -40036, 10, -4 }, { -56519, 10, -4 }, { 39986, 10, -4 }, { 64224, 10, -4 } }, y { { 16292, 10, -4 }, { -7489, 10, -4 }, { -28912, 10, -4 }, { -37185, 10, -4 }, { 4657, 10, -4 }, { 22634, 10, -4 }, { 7934, 10, -4 }, { 26141, 10, -4 }, { -675, 10, -4 }, { 20201, 10, -4 }, { -1109, 10, -3 }, { 4999, 10, -4 }, { 27958, 10, -4 }, { -19392, 10, -4 }, { -25673, 10, -4 }, { -12041, 10, -4 }, { -14814, 10, -4 }, { -5046, 10, -4 }, { -704, 10, -4 }, { 12116, 10, -4 }, { 12319, 10, -4 }, { 15024, 10, -4 }, { -7255, 10, -4 }, { -12418, 10, -4 }, { -28804, 10, -4 }, { -18615, 10, -4 }, { -1897, 10, -3 }, { 7, 10, -3 }, { -10358, 10, -4 }, { -35351, 10, -4 }, { -40681, 10, -4 }, { 14979, 10, -4 }, { -15038, 10, -4 }, { 35455, 10, -4 }, { 29671, 10, -4 }, { 30463, 10, -4 }, { 12765, 10, -4 } }, z { { 623, 10, -4 }, { 10535, 10, -4 }, { -12399, 10, -4 }, { 4059, 10, -4 }, { 6332, 10, -4 }, { -11644, 10, -4 }, { -6808, 10, -4 }, { 1088, 10, -3 }, { 1845, 10, -4 }, { -2812, 10, -4 }, { 4687, 10, -4 }, { 1363, 10, -4 }, { -4014, 10, -4 }, { -8354, 10, -4 }, { -3934, 10, -4 }, { 4267, 10, -4 }, { 4954, 10, -4 }, { -2719, 10, -4 }, { 2133, 10, -4 }, { -1163, 10, -4 }, { -782, 10, -4 }, { -1124, 10, -4 }, { 4074, 10, -4 }, { -16633, 10, -4 }, { -12268, 10, -4 }, { 11377, 10, -4 }, { 13428, 10, -4 }, { -10495, 10, -4 }, { -7361, 10, -4 }, { -5192, 10, -4 }, { 7104, 10, -4 }, { -2079, 10, -4 }, { 6014, 10, -4 }, { -5878, 10, -4 }, { -421, 10, -3 }, { -16326, 10, -4 }, { -10394, 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 "000017C300000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 188068, 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 { 86926, 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 { "10090160 65 18261106400426352615", "10498660 4 18412266116525400592", "10871710 139 18196648729491249519", "10906281 52 18336840732063163529", "11578080 2 16444732870969910583", "11796584 16 10807942535029504144", "12173636 292 18267861868992989358", "12403259 118 18335687326357569576", "12788726 201 17248940174483495810", "13583140 156 17242708932328919802", "14123255 52 18412542141467758668", "14341114 328 17240481442225211528", "14528608 73 18413666902986942853", "1454969 45 18340486794109683591", "14787075 74 18271804678808628339", "14790565 3 18340210781624738521", "15196674 1 18408604734072274289", "15375358 24 18266175029383031003", "15961568 22 18041000609259255197", "1813 80 13326571835244678938", "19591789 44 18123471841385287593", "21524375 3 18412267250845081698", "22113638 7 18263081187972264268", "22620623 9 16915372432217834470", "23227448 37 18127126596661398908", "23559900 14 18122620544491995571", "2838139 119 18412819209908588364", "350125 39 18336827494747337646", "474 4 18041003951028108180", "5104073 3 18189058603662313529", "67856867 119 18263637386009840034", "7064713 232 18335136535800091100", "7808743 9 18194679504820095240", "9709674 26 18051978018088343175", "9981440 41 18333733545645390530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41119, 10, -2 }, { 1061, 10, -2 }, { 351, 10, -2 }, { 89, 10, -2 }, { 188, 10, -2 }, { 123, 10, -2 }, { 5, 10, -2 }, { -903, 10, -2 }, { -26, 10, -2 }, { 163, 10, -2 }, { 43, 10, -2 }, { 49, 10, -2 }, { 7, 10, -2 }, { 41, 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 { 870833, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2327, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 56, 32, 2, 57, 27, 7, 39, 12, 16, 49, 24, 55, 11, 22, 40, 44, 34, 4, 13, 41, 35, 33, 15, 38, 14, 52, 50, 9, 19, 1, 23, 31, 48, 30, 10, 45, 21, 42, 46, 28, 20, 26, 3, 36, 51, 29, 58, 43, 37, 8, 59, 53, 17, 25, 47, 18, 5, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.51", "10 -0.57", "11 -0.57", "12 -0.62", "13 -0.9", "14 0.28", "15 0.28", "16 0.54", "17 0.28", "18 0.28", "19 0.11", "2 -0.56", "20 0.04", "21 0.23", "22 0.41", "23 0.47", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "36 0.5", "37 0.5", "4 -0.68", "5 -0.55", "6 -0.77", "7 -0.77", "8 -0.7", "9 0.05" } }, { 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 { "17", "1 13 cation", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 11 12 23 cation", "3 9 10 20 cation", "3 9 11 19 cation", "4 1 6 7 8 anion", "5 2 14 15 16 17 rings", "5 9 10 19 20 21 rings", "6 11 12 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }