PC-Compounds ::= { { id { id cid 11080 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { s, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12 }, aid2 { 13, 5, 13, 4, 5, 7, 6, 8, 9, 10, 14, 11, 15, 12, 16, 10, 17, 18, 12, 19, 20 }, order { double, single, double, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 35826, 10, -4 }, { 20656, 10, -4 }, { -2931, 10, -4 }, { -13767, 10, -4 }, { 9589, 10, -4 }, { -11765, 10, -4 }, { -4935, 10, -4 }, { -26288, 10, -4 }, { 11399, 10, -4 }, { 743, 10, -4 }, { -17442, 10, -4 }, { -28099, 10, -4 }, { 27014, 10, -4 }, { -19952, 10, -4 }, { 3075, 10, -4 }, { -34759, 10, -4 }, { 21078, 10, -4 }, { 2156, 10, -4 }, { -18866, 10, -4 }, { -37835, 10, -4 } }, y { { 13373, 10, -4 }, { 3224, 10, -4 }, { 1628, 10, -4 }, { -6441, 10, -4 }, { -4319, 10, -4 }, { -20221, 10, -4 }, { 15407, 10, -4 }, { -495, 10, -4 }, { -18026, 10, -4 }, { -25962, 10, -4 }, { 21148, 10, -4 }, { 13212, 10, -4 }, { 7471, 10, -4 }, { -26617, 10, -4 }, { 21973, 10, -4 }, { -6505, 10, -4 }, { -22648, 10, -4 }, { -36634, 10, -4 }, { 31815, 10, -4 }, { 17688, 10, -4 } }, z { { 11988, 10, -4 }, { -8881, 10, -4 }, { -2425, 10, -4 }, { 1787, 10, -4 }, { -4684, 10, -4 }, { 3616, 10, -4 }, { -4256, 10, -4 }, { 4045, 10, -4 }, { -2817, 10, -4 }, { 1326, 10, -4 }, { -1965, 10, -4 }, { 2178, 10, -4 }, { 86, 10, -4 }, { 6848, 10, -4 }, { -7563, 10, -4 }, { 7286, 10, -4 }, { -4593, 10, -4 }, { 2771, 10, -4 }, { -3435, 10, -4 }, { 3955, 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 "00002B4800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 385397, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20328, 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 { "11132069 177 18339924912901206561", "12382932 28 18337114565359436592", "13140716 1 17905053895287630307", "13380535 76 18410007719499290023", "14420673 8 18265038160557515866", "14614273 12 18261382335063913965", "15490181 7 18339360747445757791", "15852999 172 17823680998157757373", "16945 1 18336559316414219687", "17804303 29 18337675213938575598", "17846911 113 18411412942657112033", "193761 8 18264494992252729311", "20510252 161 18270123555457289240", "20511035 2 18117576036535517959", "20871998 184 18197223761055629982", "21524375 3 18342735200302781094", "21650355 55 17761193815532077914", "220403 375 18263629693548904036", "2334 1 18336273340433069639", "23388829 49 16470642175141350140", "23402539 116 18126834130684302751", "23552423 10 17900835855182530183", "23559900 14 18270699597483645260", "257057 1 17187554487005959326", "27216 239 17341790572647519528", "2748010 2 18263095322640290295", "305870 269 18336257925811281594", "3071541 236 18187921854098511171", "5255222 1 17685222668336244077", "53812653 166 18193844730248538246", "5706482 22 18338781390812068426", "7097593 13 18116971426158779848", "7364860 26 18053382089466474774", "81228 2 18122631814264445778", "90316 7 17968922193546897188" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2664, 10, -1 }, { 444, 10, -2 }, { 263, 10, -2 }, { 87, 10, -2 }, { 283, 10, -2 }, { 103, 10, -2 }, { -8, 10, -2 }, { -275, 10, -2 }, { -132, 10, -2 }, { -64, 10, -2 }, { -13, 10, -2 }, { 44, 10, -2 }, { -13, 10, -2 }, { 56, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 575532, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1473, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 2, 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 { "18", "1 -0.27", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.57", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.48", "20 0.15", "5 0.18", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 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 { "4", "1 1 acceptor", "1 2 acceptor", "6 3 4 5 6 9 10 rings", "6 3 4 7 8 11 12 rings" } } }, count { heavy-atom 13, 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 1 } } }