PC-Compounds ::= { { id { id cid 53383324 }, 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 }, element { f, o, o, o, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 17, 11, 12, 22, 35, 8, 9, 12, 11, 16, 37, 13, 14, 10, 11, 36, 13, 15, 17, 18, 14, 19, 22, 23, 38, 20, 21, 25, 26, 39, 24, 40, 28, 30, 29, 31, 33, 24, 41, 42, 27, 43, 27, 44, 45, 32, 46, 32, 47, 48, 49, 50, 51, 52, 53, 54, 34, 55, 35, 56, 57 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 11, 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 }, conformers { { x { { -2363, 10, -3 }, { -11027, 10, -4 }, { 14362, 10, -4 }, { 33634, 10, -4 }, { 8714, 10, -4 }, { -24568, 10, -4 }, { 32944, 10, -4 }, { -3787, 10, -4 }, { 12894, 10, -4 }, { -1623, 10, -4 }, { -13332, 10, -4 }, { 16608, 10, -4 }, { 25045, 10, -4 }, { 29189, 10, -4 }, { 5379, 10, -4 }, { -35539, 10, -4 }, { -11836, 10, -4 }, { 10614, 10, -4 }, { 2953, 10, -3 }, { -48399, 10, -4 }, { -33494, 10, -4 }, { 37609, 10, -4 }, { 9937, 10, -4 }, { 22023, 10, -4 }, { -9813, 10, -4 }, { 12639, 10, -4 }, { 2425, 10, -4 }, { -59215, 10, -4 }, { -44308, 10, -4 }, { -50912, 10, -4 }, { -19837, 10, -4 }, { -57169, 10, -4 }, { 49308, 10, -4 }, { 52741, 10, -4 }, { 42895, 10, -4 }, { -863, 10, -3 }, { -2671, 10, -3 }, { -4162, 10, -4 }, { 18717, 10, -4 }, { 38952, 10, -4 }, { 4028, 10, -4 }, { 25589, 10, -4 }, { -17769, 10, -4 }, { 22142, 10, -4 }, { 3994, 10, -4 }, { -69302, 10, -4 }, { -42873, 10, -4 }, { -61531, 10, -4 }, { -45472, 10, -4 }, { -47924, 10, -4 }, { -20439, 10, -4 }, { -13874, 10, -4 }, { -14564, 10, -4 }, { -65589, 10, -4 }, { 54739, 10, -4 }, { 61318, 10, -4 }, { 41125, 10, -4 } }, y { { -24906, 10, -4 }, { -2083, 10, -4 }, { -7206, 10, -4 }, { 2392, 10, -4 }, { -847, 10, -4 }, { 3278, 10, -4 }, { 13623, 10, -4 }, { -8359, 10, -4 }, { 602, 10, -3 }, { -23016, 10, -4 }, { -1953, 10, -4 }, { -863, 10, -4 }, { 12948, 10, -4 }, { 755, 10, -3 }, { 5972, 10, -4 }, { 993, 10, -3 }, { -30562, 10, -4 }, { -28993, 10, -4 }, { 19681, 10, -4 }, { 4675, 10, -4 }, { 21741, 10, -4 }, { 8891, 10, -4 }, { 12714, 10, -4 }, { 19564, 10, -4 }, { -44085, 10, -4 }, { -42517, 10, -4 }, { -50063, 10, -4 }, { 11232, 10, -4 }, { 28297, 10, -4 }, { -796, 10, -3 }, { 27619, 10, -4 }, { 23043, 10, -4 }, { 15764, 10, -4 }, { 13331, 10, -4 }, { 5147, 10, -4 }, { -8556, 10, -4 }, { -852, 10, -4 }, { 1022, 10, -4 }, { -23566, 10, -4 }, { 25113, 10, -4 }, { 12624, 10, -4 }, { 24824, 10, -4 }, { -49957, 10, -4 }, { -47191, 10, -4 }, { -60596, 10, -4 }, { 7281, 10, -4 }, { 37495, 10, -4 }, { -10661, 10, -4 }, { -16307, 10, -4 }, { -6854, 10, -4 }, { 38387, 10, -4 }, { 26589, 10, -4 }, { 23027, 10, -4 }, { 28146, 10, -4 }, { 21788, 10, -4 }, { 17074, 10, -4 }, { 645, 10, -4 } }, z { { 4066, 10, -4 }, { 14509, 10, -4 }, { 1418, 10, -3 }, { 26774, 10, -4 }, { -7532, 10, -4 }, { -3902, 10, -4 }, { -7391, 10, -4 }, { -7632, 10, -4 }, { -19259, 10, -4 }, { -4631, 10, -4 }, { 2448, 10, -4 }, { 3939, 10, -4 }, { -18907, 10, -4 }, { 3408, 10, -4 }, { -31122, 10, -4 }, { 2067, 10, -4 }, { 1138, 10, -4 }, { -7645, 10, -4 }, { -30362, 10, -4 }, { 819, 10, -4 }, { 9199, 10, -4 }, { 1552, 10, -3 }, { -42464, 10, -4 }, { -42094, 10, -4 }, { 3894, 10, -4 }, { -4889, 10, -4 }, { 881, 10, -4 }, { 6702, 10, -4 }, { 15082, 10, -4 }, { -6757, 10, -4 }, { 10715, 10, -4 }, { 13834, 10, -4 }, { 17785, 10, -4 }, { 31297, 10, -4 }, { 36328, 10, -4 }, { -17351, 10, -4 }, { -12949, 10, -4 }, { -32343, 10, -4 }, { -1242, 10, -3 }, { -30161, 10, -4 }, { -51578, 10, -4 }, { -50898, 10, -4 }, { 8383, 10, -4 }, { -7298, 10, -4 }, { 3012, 10, -4 }, { 5832, 10, -4 }, { 20692, 10, -4 }, { -672, 10, -3 }, { -2254, 10, -4 }, { -17232, 10, -4 }, { 1269, 10, -3 }, { 1592, 10, -4 }, { 19125, 10, -4 }, { 1842, 10, -3 }, { 10641, 10, -4 }, { 36697, 10, -4 }, { 45986, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E909C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1242717, 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 { 5081, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10258939 38 16699751622063060855", "11049842 53 18337125526612251150", "11377469 6 17535733428813508298", "11582403 64 17203028756178377734", "11725454 13 17274814787981916172", "11763715 3 17327174859000253554", "12128747 34 18060138726691522598", "12160290 23 17841454805405695435", "12422481 6 17896864496096704146", "12788726 201 17684386326519284427", "13009979 54 17611454625644119730", "13965767 371 18190164720675366738", "14739800 52 17845085174078741393", "15297060 5 18124629489532341109", "15878777 1 12786919025650744998", "16114785 44 16769257245934566320", "17980427 23 18040990795321597961", "17980427 26 17843659124656272734", "20505436 4 17315947582301592116", "20600515 1 17338161144493177259", "21716022 299 17406873615968414246", "23559900 14 17974307434470013329", "3380486 145 17025961265069910644", "376196 1 17131819989306780112", "394222 165 17532961447586826269", "44802255 64 16126676271279906440", "469060 322 18268448982912414563", "50150288 127 17174370131255115642", "513202 73 17025970967421910602", "5223283 242 15479048241219724617", "57527295 17 16841394888903109196", "57527358 35 17202460308746446326", "57527573 199 18060132154822081856", "5951187 136 16914824622367016065", "6287921 2 18118417154852145407" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68046, 10, -2 }, { 1021, 10, -2 }, { 479, 10, -2 }, { 389, 10, -2 }, { 923, 10, -2 }, { 835, 10, -2 }, { -313, 10, -2 }, { -1006, 10, -2 }, { 819, 10, -2 }, { 123, 10, -2 }, { 49, 10, -2 }, { -703, 10, -2 }, { -378, 10, -2 }, { -113, 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 { 1519901, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3583, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 69, 46, 42, 39, 86, 84, 72, 34, 54, 35, 47, 76, 23, 58, 53, 60, 18, 64, 81, 83, 71, 62, 1, 88, 70, 79, 77, 52, 66, 45, 32, 25, 78, 80, 41, 55, 68, 67, 7, 11, 82, 87, 85, 24, 50, 2, 27, 31, 13, 40, 14, 51, 44, 9, 20, 63, 57, 21, 30, 56, 36, 17, 33, 26, 49, 73, 29, 37, 38, 6, 74, 59, 16, 15, 61, 22, 65, 48, 4, 28, 43, 5, 10, 75, 8, 19, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.19", "10 -0.14", "11 0.57", "12 0.63", "13 0.18", "14 0.53", "15 -0.15", "16 0.12", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.14", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.14", "31 0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.01", "37 0.37", "38 0.15", "39 0.15", "4 -0.28", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.48", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.55", "7 -0.63", "8 0.5", "9 0.12" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "5 4 22 33 34 35 rings", "6 10 17 18 25 26 27 rings", "6 16 20 21 28 29 32 rings", "6 5 7 9 12 13 14 rings", "6 9 13 15 19 23 24 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 3 } } }