PC-Compounds ::= { { id { id cid 67010931 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 7, 16, 8, 15, 17, 12, 28, 12, 7, 8, 18, 19, 12, 20, 9, 10, 11, 13, 21, 14, 22, 15, 23, 15, 24, 25, 26, 27, 29, 30, 31 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 12, below 20, parity any, 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 }, conformers { { x { { 3438, 10, -3 }, { 7365, 10, -4 }, { -50356, 10, -4 }, { 32865, 10, -4 }, { 48084, 10, -4 }, { 14838, 10, -4 }, { 28168, 10, -4 }, { 4207, 10, -4 }, { -10199, 10, -4 }, { -14643, 10, -4 }, { -19251, 10, -4 }, { 3748, 10, -3 }, { -28137, 10, -4 }, { -32744, 10, -4 }, { -37188, 10, -4 }, { 44189, 10, -4 }, { -59059, 10, -4 }, { 1139, 10, -3 }, { 15806, 10, -4 }, { 26713, 10, -4 }, { -7825, 10, -4 }, { -1595, 10, -3 }, { -31547, 10, -4 }, { -39226, 10, -4 }, { 4883, 10, -3 }, { 52042, 10, -4 }, { 39497, 10, -4 }, { 38982, 10, -4 }, { -69136, 10, -4 }, { -59471, 10, -4 }, { -56447, 10, -4 } }, y { { 10207, 10, -4 }, { 1888, 10, -3 }, { -7113, 10, -4 }, { -20473, 10, -4 }, { -12376, 10, -4 }, { -3372, 10, -4 }, { 714, 10, -4 }, { 7176, 10, -4 }, { 3398, 10, -4 }, { -718, 10, -3 }, { 10441, 10, -4 }, { -11176, 10, -4 }, { -1071, 10, -3 }, { 6911, 10, -4 }, { -3665, 10, -4 }, { 17826, 10, -4 }, { 511, 10, -4 }, { -12817, 10, -4 }, { -4614, 10, -4 }, { 4996, 10, -4 }, { -12755, 10, -4 }, { 1868, 10, -3 }, { -18942, 10, -4 }, { 12793, 10, -4 }, { 24654, 10, -4 }, { 11555, 10, -4 }, { 23836, 10, -4 }, { -281, 10, -2 }, { -359, 10, -3 }, { 10999, 10, -4 }, { -565, 10, -4 } }, z { { -6476, 10, -4 }, { 562, 10, -4 }, { -1509, 10, -4 }, { 12077, 10, -4 }, { -2668, 10, -4 }, { -4072, 10, -4 }, { 2107, 10, -4 }, { -1532, 10, -4 }, { -1517, 10, -4 }, { -9452, 10, -4 }, { 6422, 10, -4 }, { 3329, 10, -4 }, { -9449, 10, -4 }, { 6426, 10, -4 }, { -1511, 10, -4 }, { 424, 10, -4 }, { 684, 10, -3 }, { 278, 10, -4 }, { -1492, 10, -3 }, { 12112, 10, -4 }, { -1581, 10, -3 }, { 12697, 10, -4 }, { -15669, 10, -4 }, { 12831, 10, -4 }, { -675, 10, -3 }, { 4728, 10, -4 }, { 828, 10, -3 }, { 12874, 10, -4 }, { 5604, 10, -4 }, { 3711, 10, -4 }, { 17423, 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 "03FE817300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 496636, 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 { 35592, 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 { "12107183 9 17763748684858791296", "12236239 1 18343304781796405709", "12251169 10 17989484108609564902", "13167823 11 18411981351450513507", "13533116 47 18408604747015367603", "13690532 89 18411982460005542165", "13760787 5 18413100680315700631", "13862211 1 17917426558460436927", "15242433 33 18341050804080860758", "15375462 189 18411976966468096594", "17834072 33 18411982481026775997", "1813 80 18115319877477363598", "18186145 218 17385722482910216592", "19422 9 18341895177793138320", "200 152 18260264122852962787", "20279233 1 16153425056256195464", "20281475 54 18341042012293400871", "20645477 70 18335420145327730598", "20871999 31 12324540773968005177", "21267235 1 18340776961593604198", "22485316 2 18334573564107432845", "2255824 54 18333452050011091446", "22646028 28 18411416198247532038", "23048698 100 18411139138681629736", "23402539 116 17346593067955223397", "23557571 272 15625960728415046865", "23559900 14 16988854894773038548", "2838139 119 11383016773960691355", "300161 21 18272645779096463117", "351380 3 18410854334905285226", "4072396 5 17917710163440044479", "42 15 18342177760955852911", "465052 167 18411426132981816855", "474 4 18117842324924952108", "4990 188 15213017154923783659", "5104073 3 18343304773185288537", "5374978 207 17989203750440382904", "573450 72 18131630067465935811" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32051, 10, -2 }, { 1144, 10, -2 }, { 164, 10, -2 }, { 9, 10, -1 }, { 348, 10, -2 }, { 9, 10, -2 }, { -5, 10, -2 }, { -146, 10, -2 }, { -167, 10, -2 }, { -182, 10, -2 }, { -17, 10, -2 }, { 9, 10, -2 }, { -21, 10, -2 }, { -107, 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 { 659287, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1841, 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, 71, 18, 20, 2, 74, 47, 33, 37, 31, 10, 35, 63, 5, 22, 69, 56, 52, 53, 3, 30, 7, 25, 43, 61, 57, 49, 38, 51, 19, 44, 42, 48, 40, 26, 16, 13, 73, 65, 70, 17, 23, 6, 45, 60, 9, 66, 28, 34, 64, 11, 14, 4, 24, 32, 67, 15, 50, 72, 55, 12, 39, 68, 58, 27, 46, 62, 54, 21, 8, 59, 36, 29, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.56", "10 -0.15", "11 -0.15", "12 0.66", "13 -0.15", "14 -0.15", "15 0.08", "16 0.28", "17 0.28", "2 -0.57", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.5", "3 -0.36", "4 -0.65", "5 -0.57", "6 0.06", "7 0.34", "8 0.42", "9 0.09" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 12 anion", "6 9 10 11 13 14 15 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }