PC-Compound ::= { id { id cid 6412117 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { br, s, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 29, 29, 29, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 26, 30, 35, 12, 18, 16, 24, 32, 28, 31, 31, 12, 13, 16, 11, 17, 18, 30, 30, 14, 36, 15, 19, 20, 21, 17, 23, 22, 18, 25, 37, 24, 38, 26, 39, 29, 40, 41, 27, 42, 28, 27, 43, 28, 44, 45, 46, 47, 33, 48, 49, 50, 34, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 8, bottom 14, below 36, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 3908, 10, -3 }, { -56025, 10, -4 }, { -1426, 10, -3 }, { -804, 10, -4 }, { 32586, 10, -4 }, { 47955, 10, -4 }, { 52982, 10, -4 }, { -993, 10, -3 }, { -48011, 10, -4 }, { -33874, 10, -4 }, { -54517, 10, -4 }, { -7036, 10, -4 }, { -15696, 10, -4 }, { 7711, 10, -4 }, { -27718, 10, -4 }, { -6252, 10, -4 }, { -34585, 10, -4 }, { -27796, 10, -4 }, { -9397, 10, -4 }, { 13526, 10, -4 }, { 15415, 10, -4 }, { -9743, 10, -4 }, { -33148, 10, -4 }, { 27046, 10, -4 }, { -14915, 10, -4 }, { 28935, 10, -4 }, { -26807, 10, -4 }, { 34752, 10, -4 }, { -11669, 10, -4 }, { -47187, 10, -4 }, { 56525, 10, -4 }, { 24001, 10, -4 }, { 70803, 10, -4 }, { 80608, 10, -4 }, { -42557, 10, -4 }, { -9595, 10, -4 }, { 132, 10, -4 }, { 7074, 10, -4 }, { 10855, 10, -4 }, { -1593, 10, -4 }, { -19078, 10, -4 }, { -42401, 10, -4 }, { -9884, 10, -4 }, { -31137, 10, -4 }, { -14782, 10, -4 }, { -19357, 10, -4 }, { -2409, 10, -4 }, { 30071, 10, -4 }, { 1599, 10, -3 }, { 20184, 10, -4 }, { 71516, 10, -4 }, { 73257, 10, -4 }, { 78395, 10, -4 }, { 90837, 10, -4 }, { 80148, 10, -4 }, { -3552, 10, -3 }, { -37281, 10, -4 }, { -46797, 10, -4 } }, y { { -30993, 10, -4 }, { -3643, 10, -3 }, { -9854, 10, -4 }, { 3166, 10, -4 }, { 6303, 10, -4 }, { -11965, 10, -4 }, { 4513, 10, -4 }, { 8039, 10, -4 }, { 2026, 10, -4 }, { -2182, 10, -3 }, { -9782, 10, -4 }, { -573, 10, -3 }, { 17647, 10, -4 }, { -7441, 10, -4 }, { 14895, 10, -4 }, { 11178, 10, -4 }, { 2067, 10, -4 }, { -99, 10, -2 }, { 30099, 10, -4 }, { 27, 10, -3 }, { -16719, 10, -4 }, { 24935, 10, -4 }, { 24907, 10, -4 }, { -1295, 10, -4 }, { 39812, 10, -4 }, { -18284, 10, -4 }, { 37237, 10, -4 }, { -10572, 10, -4 }, { 2436, 10, -3 }, { -21084, 10, -4 }, { -3537, 10, -4 }, { 15539, 10, -4 }, { -5978, 10, -4 }, { 298, 10, -3 }, { -48587, 10, -4 }, { -12663, 10, -4 }, { 32249, 10, -4 }, { 7208, 10, -4 }, { -22721, 10, -4 }, { 31854, 10, -4 }, { 28606, 10, -4 }, { 23143, 10, -4 }, { 49347, 10, -4 }, { 44787, 10, -4 }, { 34145, 10, -4 }, { 17064, 10, -4 }, { 21614, 10, -4 }, { 20747, 10, -4 }, { 10415, 10, -4 }, { 23184, 10, -4 }, { -4076, 10, -4 }, { -16466, 10, -4 }, { 13552, 10, -4 }, { 1, 10, -1 }, { 1264, 10, -4 }, { -47069, 10, -4 }, { -47936, 10, -4 }, { -58625, 10, -4 } }, z { { -14727, 10, -4 }, { 1231, 10, -4 }, { 7393, 10, -4 }, { -3011, 10, -3 }, { 21948, 10, -4 }, { 8221, 10, -4 }, { -7592, 10, -4 }, { -9224, 10, -4 }, { 4009, 10, -4 }, { 4125, 10, -4 }, { 2723, 10, -4 }, { -4346, 10, -4 }, { -252, 10, -4 }, { -1025, 10, -4 }, { 6674, 10, -4 }, { -22443, 10, -4 }, { 5227, 10, -4 }, { 5145, 10, -4 }, { 1454, 10, -4 }, { 9038, 10, -4 }, { -8036, 10, -4 }, { -27687, 10, -4 }, { 14942, 10, -4 }, { 12091, 10, -4 }, { 9784, 10, -4 }, { -4983, 10, -4 }, { 16489, 10, -4 }, { 508, 10, -3 }, { -42629, 10, -4 }, { 2846, 10, -4 }, { 916, 10, -4 }, { 28611, 10, -4 }, { 5249, 10, -4 }, { -2115, 10, -4 }, { 1971, 10, -4 }, { -12492, 10, -4 }, { -3308, 10, -4 }, { 14291, 10, -4 }, { -15875, 10, -4 }, { -25391, 10, -4 }, { -23344, 10, -4 }, { 20396, 10, -4 }, { 11085, 10, -4 }, { 22985, 10, -4 }, { -46432, 10, -4 }, { -45398, 10, -4 }, { -47798, 10, -4 }, { 36091, 10, -4 }, { 34046, 10, -4 }, { 21756, 10, -4 }, { 16008, 10, -4 }, { 328, 10, -3 }, { -308, 10, -4 }, { 1234, 10, -4 }, { -1292, 10, -3 }, { -626, 10, -3 }, { 11526, 10, -4 }, { 1062, 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 "0061D75500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1346559, 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 { 66007, 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 17544493954631100829", "10675989 125 7851371229869851786", "11578080 2 17753602447519265116", "12082328 90 18271527512617532526", "12166972 35 17969785366367602015", "12633046 712 18196074570184544018", "13009979 54 18262535778912432699", "133893 2 17097520788687615437", "13583140 156 17632007563850663579", "13782708 43 18338524024041652654", "14068700 675 18263647419317018415", "14856354 85 18272375261034732366", "14955137 171 18125439971636522179", "15876981 60 18410864278013090421", "17686467 74 18042687376829753344", "17980427 26 17045694951788584349", "1813 80 17894633669041160487", "18336668 15 18259990401036091525", "18608769 82 18201437012889542378", "20600515 1 17894907494638867011", "21756936 100 17988070090139617884", "21796203 349 17832459705390514667", "21927370 108 17822025219260991986", "22956985 138 17835801172876877683", "23419403 2 17685174616833161933", "23559900 14 18342453746932626737", "249057 25 17967822648228678884", "350125 39 18273214201244336904", "3552219 110 18261682583216198220", "4098825 35 18269283361998592262", "469060 322 17458632163852207629", "497634 4 18335421232012491724", "57527293 21 17968940761043302490", "7399639 24 18058996402333816650" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6808, 10, -1 }, { 1366, 10, -2 }, { 481, 10, -2 }, { 256, 10, -2 }, { 202, 10, -1 }, { 119, 10, -2 }, { 294, 10, -2 }, { 959, 10, -2 }, { -348, 10, -2 }, { -805, 10, -2 }, { -25, 10, -2 }, { 3, 10, -2 }, { -28, 10, -1 }, { 106, 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 { 1441875, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3887, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 9, 11, 10, 12, 3, 7, 5, 2, 4, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "38", "1 -0.11", "10 -0.62", "11 -0.31", "12 0.72", "13 0.12", "14 -0.14", "16 0.57", "17 0.31", "18 0.39", "19 -0.15", "2 -0.33", "20 -0.15", "21 -0.15", "22 0.06", "23 -0.15", "24 0.08", "25 -0.15", "26 0.11", "27 -0.15", "28 0.08", "3 -0.36", "30 0.72", "31 0.66", "32 0.28", "33 0.06", "35 0.23", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "5 -0.36", "6 -0.23", "7 -0.57", "8 -0.48", "9 -0.31" } }, { 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 { 86, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 1 hydrophobe", "1 29 hydrophobe", "1 3 acceptor", "1 34 hydrophobe", "1 35 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "3 10 11 30 cation", "6 13 15 19 23 25 27 rings", "6 14 20 21 24 26 28 rings", "6 9 10 11 17 18 30 rings", "7 3 8 12 13 15 17 18 rings" } } }, count { heavy-atom 35, 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 1 } }