PC-Compounds ::= { { id { id cid 45073499 }, 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 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18 }, aid2 { 13, 40, 19, 41, 4, 5, 10, 20, 7, 9, 21, 6, 22, 23, 8, 24, 25, 8, 26, 12, 11, 13, 14, 15, 16, 18, 27, 28, 29, 17, 30, 31, 32, 33, 34, 19, 35, 19, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 10, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 9, below 21, 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, 38, 39, 40, 41 }, conformers { { x { { -1678, 10, -4 }, { -47431, 10, -4 }, { 14484, 10, -4 }, { 7626, 10, -4 }, { 29742, 10, -4 }, { 3474, 10, -3 }, { 14662, 10, -4 }, { 26745, 10, -4 }, { -7178, 10, -4 }, { 10033, 10, -4 }, { -16873, 10, -4 }, { 33066, 10, -4 }, { -11009, 10, -4 }, { 3332, 10, -4 }, { 11936, 10, -4 }, { -30401, 10, -4 }, { -24536, 10, -4 }, { -13027, 10, -4 }, { -34231, 10, -4 }, { 12226, 10, -4 }, { 8896, 10, -4 }, { 33003, 10, -4 }, { 34616, 10, -4 }, { 45256, 10, -4 }, { 34408, 10, -4 }, { 9443, 10, -4 }, { 42521, 10, -4 }, { 26643, 10, -4 }, { 35086, 10, -4 }, { 395, 10, -4 }, { -5712, 10, -4 }, { 10091, 10, -4 }, { 8639, 10, -4 }, { 16825, 10, -4 }, { -37994, 10, -4 }, { -27605, 10, -4 }, { -21854, 10, -4 }, { -6647, 10, -4 }, { -8097, 10, -4 }, { -6193, 10, -4 }, { -52727, 10, -4 } }, y { { -13477, 10, -4 }, { -7812, 10, -4 }, { 8776, 10, -4 }, { 216, 10, -4 }, { 8063, 10, -4 }, { -6355, 10, -4 }, { -12975, 10, -4 }, { -16101, 10, -4 }, { -1898, 10, -4 }, { 23109, 10, -4 }, { 2916, 10, -4 }, { -29502, 10, -4 }, { -8699, 10, -4 }, { 28374, 10, -4 }, { 30766, 10, -4 }, { 93, 10, -3 }, { -10684, 10, -4 }, { 10225, 10, -4 }, { -587, 10, -3 }, { 4897, 10, -4 }, { 542, 10, -3 }, { 1211, 10, -3 }, { 14146, 10, -4 }, { -6599, 10, -4 }, { -955, 10, -3 }, { -20256, 10, -4 }, { -28352, 10, -4 }, { -36127, 10, -4 }, { -3446, 10, -3 }, { 3887, 10, -3 }, { 22612, 10, -4 }, { 27678, 10, -4 }, { 41104, 10, -4 }, { 27064, 10, -4 }, { 4669, 10, -4 }, { -15975, 10, -4 }, { 1272, 10, -3 }, { 4049, 10, -4 }, { 1969, 10, -3 }, { -17872, 10, -4 }, { -384, 10, -3 } }, z { { 17165, 10, -4 }, { 5123, 10, -4 }, { 4939, 10, -4 }, { -6081, 10, -4 }, { 3582, 10, -4 }, { 4705, 10, -4 }, { -8524, 10, -4 }, { -3531, 10, -4 }, { -3101, 10, -4 }, { 4458, 10, -4 }, { -11896, 10, -4 }, { -5885, 10, -4 }, { 846, 10, -3 }, { 16803, 10, -4 }, { -6389, 10, -4 }, { -9135, 10, -4 }, { 11223, 10, -4 }, { -24342, 10, -4 }, { 2426, 10, -4 }, { 14931, 10, -4 }, { -15617, 10, -4 }, { -6093, 10, -4 }, { 11309, 10, -4 }, { 16, 10, -2 }, { 15194, 10, -4 }, { -14705, 10, -4 }, { -11281, 10, -4 }, { -11782, 10, -4 }, { 3665, 10, -4 }, { 15732, 10, -4 }, { 19004, 10, -4 }, { 25389, 10, -4 }, { -6573, 10, -4 }, { -15331, 10, -4 }, { -1596, 10, -3 }, { 20212, 10, -4 }, { -30349, 10, -4 }, { -30747, 10, -4 }, { -22033, 10, -4 }, { 24572, 10, -4 }, { -2002, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02AFC45B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 434916, 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 { 20297, 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 { "10165383 225 17401226949524063641", "104564 63 18058742294952337240", "11582403 64 16100139492832787485", "11640471 11 16772672306895483593", "12236239 1 16845291656906906286", "12423570 1 12279580952933230398", "12507560 14 18272655614740668351", "12633257 1 18043238235664474144", "12716301 132 17242420920501674989", "13134695 92 18131342008046332809", "13140716 1 17983287428853535120", "13538477 17 16486970751906159407", "14817 1 13878734226340087628", "14866123 147 17330842318256908707", "15219456 202 18334007323992804573", "15375462 175 16732976518581200355", "15422964 175 18341051813736123062", "15848702 151 18412262844192824711", "16945 1 18338520849310708109", "17357990 137 16772969140928458425", "17876694 64 16988295200251529059", "17980427 23 13470099905353952699", "1813 80 17559976332997349374", "18785283 64 18118969328210952880", "19049666 15 18188758453545254916", "20645476 183 17059214916014237431", "21041028 32 18201159849611590849", "21296965 67 18340207384283969050", "21501502 16 18050002495702240567", "23175994 123 18410015390479510502", "23419403 2 18337370691634767324", "23526113 38 18117533194257605692", "23557571 272 17676205762719164956", "23558518 356 17976266738352347472", "23559900 14 18189336947386214565", "238 59 17975660043376379660", "2748010 2 18267850710472684564", "31174 14 18337672022271173831", "3286 77 18410294735458501295", "3729539 64 17901701416180197908", "495365 180 18126278885965344993", "6992083 37 17417801812460467903", "7364860 26 18338521970471414436", "77492 1 16845567634277934015", "81228 2 17979922609903471088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37927, 10, -2 }, { 58, 10, -1 }, { 293, 10, -2 }, { 159, 10, -2 }, { 277, 10, -2 }, { 165, 10, -2 }, { 35, 10, -2 }, { -366, 10, -2 }, { -32, 10, -2 }, { -263, 10, -2 }, { -33, 10, -2 }, { 79, 10, -2 }, { 41, 10, -2 }, { 98, 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 { 798875, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2135, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "25", "1 -0.53", "10 -0.28", "11 -0.14", "12 0.14", "13 0.08", "14 0.14", "15 -0.3", "16 -0.15", "17 -0.15", "18 0.14", "19 0.08", "2 -0.53", "26 0.15", "3 0.14", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.28", "40 0.45", "41 0.45", "6 0.14", "7 -0.29", "8 -0.28", "9 -0.14" } }, { 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 { 28, 10, -1 } }, { 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 donor", "1 2 donor", "6 3 4 5 6 7 8 rings", "6 9 11 13 16 17 19 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 17 } } }