PC-Compounds ::= { { id { id cid 67929958 }, 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 }, element { n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17 }, aid2 { 4, 5, 18, 5, 6, 5, 7, 9, 10, 8, 11, 8, 12, 19, 13, 20, 14, 21, 22, 23, 24, 16, 25, 15, 26, 15, 27, 28, 17, 29, 30, 31, 32 }, order { single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 7, lbottom 25, right 16, rtop 17, rbottom 29, parity same, type planar } }, 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 }, conformers { { x { { -7479, 10, -4 }, { 15423, 10, -4 }, { 7656, 10, -4 }, { -19863, 10, -4 }, { 5848, 10, -4 }, { 28066, 10, -4 }, { 20538, 10, -4 }, { 31257, 10, -4 }, { -30841, 10, -4 }, { -21135, 10, -4 }, { 38988, 10, -4 }, { 22792, 10, -4 }, { -4309, 10, -3 }, { -33382, 10, -4 }, { -4436, 10, -3 }, { 18637, 10, -4 }, { 10944, 10, -4 }, { -8146, 10, -4 }, { 4153, 10, -3 }, { -29979, 10, -4 }, { -12998, 10, -4 }, { 45488, 10, -4 }, { 34914, 10, -4 }, { 44981, 10, -4 }, { 2872, 10, -3 }, { -51638, 10, -4 }, { -34404, 10, -4 }, { -53902, 10, -4 }, { 21052, 10, -4 }, { 606, 10, -4 }, { 10848, 10, -4 }, { 15418, 10, -4 } }, y { { -14454, 10, -4 }, { -19404, 10, -4 }, { 3102, 10, -4 }, { -7759, 10, -4 }, { -10037, 10, -4 }, { -14831, 10, -4 }, { 6985, 10, -4 }, { -1618, 10, -4 }, { -12444, 10, -4 }, { 3546, 10, -4 }, { -24889, 10, -4 }, { 2113, 10, -3 }, { -5824, 10, -4 }, { 10167, 10, -4 }, { 5482, 10, -4 }, { 31327, 10, -4 }, { 29521, 10, -4 }, { -24107, 10, -4 }, { 1731, 10, -4 }, { -21239, 10, -4 }, { 7286, 10, -4 }, { -22266, 10, -4 }, { -34879, 10, -4 }, { -25352, 10, -4 }, { 23477, 10, -4 }, { -9473, 10, -4 }, { 18913, 10, -4 }, { 10624, 10, -4 }, { 41502, 10, -4 }, { 32819, 10, -4 }, { 19259, 10, -4 }, { 35727, 10, -4 } }, z { { 871, 10, -4 }, { 1158, 10, -4 }, { -2571, 10, -4 }, { 13, 10, -4 }, { -234, 10, -4 }, { 38, 10, -4 }, { -3579, 10, -4 }, { -2351, 10, -4 }, { 7233, 10, -4 }, { -8056, 10, -4 }, { 1491, 10, -4 }, { -6068, 10, -4 }, { 6383, 10, -4 }, { -8906, 10, -4 }, { -1686, 10, -4 }, { 1791, 10, -4 }, { 14474, 10, -4 }, { 3957, 10, -4 }, { -3191, 10, -4 }, { 13563, 10, -4 }, { -1418, 10, -3 }, { 9899, 10, -4 }, { 3365, 10, -4 }, { -7658, 10, -4 }, { -14875, 10, -4 }, { 12001, 10, -4 }, { -15265, 10, -4 }, { -2367, 10, -4 }, { -1163, 10, -4 }, { 13058, 10, -4 }, { 18227, 10, -4 }, { 2231, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040C876600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 553303, 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 { 30446, 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 { "10366900 7 18115315604011413635", "104564 63 17983862177097987940", "10608611 8 18333730238905219589", "11471102 20 18408884022910761343", "11615757 297 18272942639110069851", "116883 192 17838623258221577878", "12403259 226 18334290946838311103", "12507557 5 18411417293648698683", "12507560 14 18270961245815657278", "12916754 54 18410575111203581151", "13134695 92 18201145577630308564", "13533116 47 18339363063203211483", "14178000 15 18341333288833763216", "14866123 147 16608287188175752562", "15442244 35 18338238154563298212", "17802600 8 18333728005516983415", "17804303 29 18187089403811546127", "18186145 218 18201167657882863541", "18785283 64 18188771794267966924", "20339313 130 18342461396216892830", "20671657 1 18342737472208605353", "20681677 76 18335416915654709815", "21041028 32 18269557147965672900", "21478907 32 17761212111982521330", "21524375 3 17767125680653016524", "21639500 275 18342449400283421469", "221490 88 18261683648194163554", "22854114 111 18339363083881527917", "22943178 12 18113617923930504075", "23175994 123 18340488842154696095", "23419403 2 17484766413252849352", "23559900 14 18040434412816342527", "3286 77 18334577932173764071", "3524813 1 18187076218256646909", "49207404 50 18044946902820131745", "5104073 3 18261398866783206003", "6049 1 18113614586598412717", "6438718 38 17415276118477967545", "7364860 26 18411699919771447078", "7471813 234 17988064622129525709", "7808743 9 17255123870416876388", "81228 2 17835528115872569098", "84936 182 18127974315567884880", "9709674 26 18260834842761497003", "9971528 1 18272645706498854306", "9981440 41 17763170737133039872" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33491, 10, -2 }, { 781, 10, -2 }, { 314, 10, -2 }, { 92, 10, -2 }, { 619, 10, -2 }, { 194, 10, -2 }, { -13, 10, -2 }, { -202, 10, -2 }, { 1, 10, -2 }, { -382, 10, -2 }, { -79, 10, -2 }, { 23, 10, -2 }, { 44, 10, -2 }, { 55, 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 { 707483, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1844, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 38, 36, 32, 46, 30, 17, 27, 31, 45, 5, 33, 44, 20, 12, 47, 11, 34, 6, 35, 16, 29, 42, 14, 21, 43, 4, 23, 22, 13, 41, 9, 19, 37, 15, 10, 8, 25, 39, 7, 28, 24, 2, 3, 40, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.6", "10 -0.15", "11 0.14", "12 -0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.29", "17 0.14", "18 0.4", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "4 0.1", "5 0.72", "6 0.17", "7 0.34", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "6", "1 1 donor", "1 17 hydrophobe", "1 3 acceptor", "4 1 2 3 5 cation", "6 2 3 5 6 7 8 rings", "6 4 9 10 13 14 15 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } } }