PC-Compounds ::= { { id { id cid 446202 }, 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, 59, 60, 61 }, element { p, o, o, o, o, o, o, o, o, n, n, n, 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, h, 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, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 26, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 32, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 5, 6, 7, 8, 19, 20, 17, 44, 18, 45, 21, 31, 53, 31, 19, 22, 23, 23, 24, 22, 29, 25, 29, 25, 54, 55, 32, 33, 52, 27, 57, 58, 18, 19, 38, 20, 39, 40, 21, 41, 42, 43, 24, 46, 25, 27, 28, 47, 48, 31, 49, 30, 33, 50, 32, 34, 35, 51, 36, 56, 37, 59, 37, 60, 61 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 17, above 3, top 19, bottom 18, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 17, bottom 20, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 10, bottom 17, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 18, bottom 21, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 16, top 26, bottom 31, below 49, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -39492, 10, -4 }, { 442, 10, -3 }, { 23618, 10, -4 }, { 9299, 10, -4 }, { -25752, 10, -4 }, { -34582, 10, -4 }, { -46541, 10, -4 }, { -47992, 10, -4 }, { -55119, 10, -4 }, { 21244, 10, -4 }, { 20863, 10, -4 }, { 45195, 10, -4 }, { 57446, 10, -4 }, { 46476, 10, -4 }, { -10245, 10, -4 }, { -42232, 10, -4 }, { 12444, 10, -4 }, { 2391, 10, -4 }, { 163, 10, -2 }, { -4983, 10, -4 }, { -17147, 10, -4 }, { 34276, 10, -4 }, { 1357, 10, -3 }, { 33823, 10, -4 }, { 45998, 10, -4 }, { -32857, 10, -4 }, { -34776, 10, -4 }, { -21589, 10, -4 }, { 5635, 10, -3 }, { -7978, 10, -4 }, { -42906, 10, -4 }, { -1079, 10, -4 }, { -22668, 10, -4 }, { -845, 10, -4 }, { 12654, 10, -4 }, { 12894, 10, -4 }, { 19521, 10, -4 }, { 7699, 10, -4 }, { -397, 10, -3 }, { 24048, 10, -4 }, { -7844, 10, -4 }, { -22656, 10, -4 }, { -14157, 10, -4 }, { 20295, 10, -4 }, { 2578, 10, -4 }, { 2779, 10, -4 }, { -42118, 10, -4 }, { -30749, 10, -4 }, { -25167, 10, -4 }, { 6571, 10, -3 }, { -31144, 10, -4 }, { -8131, 10, -4 }, { -51094, 10, -4 }, { 55443, 10, -4 }, { 37944, 10, -4 }, { -5847, 10, -4 }, { -37079, 10, -4 }, { -42901, 10, -4 }, { 17829, 10, -4 }, { 18455, 10, -4 }, { 30202, 10, -4 } }, y { { 17134, 10, -4 }, { 26141, 10, -4 }, { 23888, 10, -4 }, { 45745, 10, -4 }, { 25593, 10, -4 }, { 1747, 10, -4 }, { 19499, 10, -4 }, { 20718, 10, -4 }, { -8336, 10, -4 }, { 9529, 10, -4 }, { -10932, 10, -4 }, { 12393, 10, -4 }, { -7283, 10, -4 }, { -26547, 10, -4 }, { -4816, 10, -4 }, { -31873, 10, -4 }, { 21931, 10, -4 }, { 33254, 10, -4 }, { 22275, 10, -4 }, { 31936, 10, -4 }, { 22824, 10, -4 }, { 553, 10, -3 }, { -691, 10, -4 }, { -718, 10, -3 }, { -13626, 10, -4 }, { -2651, 10, -3 }, { -21792, 10, -4 }, { -19527, 10, -4 }, { 5149, 10, -4 }, { -23657, 10, -4 }, { -9004, 10, -4 }, { -14256, 10, -4 }, { -7915, 10, -4 }, { -34524, 10, -4 }, { -15184, 10, -4 }, { -35583, 10, -4 }, { -26049, 10, -4 }, { 12469, 10, -4 }, { 32817, 10, -4 }, { 29762, 10, -4 }, { 41718, 10, -4 }, { 24676, 10, -4 }, { 12334, 10, -4 }, { 24611, 10, -4 }, { 52774, 10, -4 }, { -209, 10, -4 }, { -25141, 10, -4 }, { -37289, 10, -4 }, { -20238, 10, -4 }, { 9925, 10, -4 }, { -1572, 10, -4 }, { 3209, 10, -4 }, { 28019, 10, -4 }, { -31028, 10, -4 }, { -31313, 10, -4 }, { -4203, 10, -3 }, { -40669, 10, -4 }, { -29028, 10, -4 }, { -7772, 10, -4 }, { -43928, 10, -4 }, { -2705, 10, -3 } }, z { { 10848, 10, -4 }, { 8773, 10, -4 }, { -21534, 10, -4 }, { -14068, 10, -4 }, { 9506, 10, -4 }, { 10208, 10, -4 }, { -3524, 10, -4 }, { 2269, 10, -3 }, { 9958, 10, -4 }, { 6761, 10, -4 }, { 15603, 10, -4 }, { 3909, 10, -4 }, { 11551, 10, -4 }, { 20567, 10, -4 }, { -24565, 10, -4 }, { 16722, 10, -4 }, { -13108, 10, -4 }, { -13855, 10, -4 }, { 1602, 10, -4 }, { -566, 10, -4 }, { -1407, 10, -4 }, { 7601, 10, -4 }, { 1169, 10, -3 }, { 13104, 10, -4 }, { 15054, 10, -4 }, { -5312, 10, -4 }, { 9175, 10, -4 }, { -12415, 10, -4 }, { 6275, 10, -4 }, { -12835, 10, -4 }, { 9678, 10, -4 }, { -2052, 10, -3 }, { -19716, 10, -4 }, { -7399, 10, -4 }, { -23049, 10, -4 }, { -9846, 10, -4 }, { -17553, 10, -4 }, { -15636, 10, -4 }, { -2274, 10, -3 }, { 3665, 10, -4 }, { 3467, 10, -4 }, { -10675, 10, -4 }, { -928, 10, -4 }, { -30643, 10, -4 }, { -14115, 10, -4 }, { 12177, 10, -4 }, { -11061, 10, -4 }, { -5524, 10, -4 }, { 14223, 10, -4 }, { 3585, 10, -4 }, { -21907, 10, -4 }, { -30333, 10, -4 }, { -5226, 10, -4 }, { 21874, 10, -4 }, { 23157, 10, -4 }, { -1347, 10, -4 }, { 16697, 10, -4 }, { 2649, 10, -3 }, { -29046, 10, -4 }, { -5657, 10, -4 }, { -19304, 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 "0006CEFA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 493172, 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 { 112374, 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 { "10675989 125 15318813623684779735", "11513181 2 17345757365686861039", "11578080 2 15120443927726008180", "12156800 1 18266765548346300342", "12422481 6 18130504124689041738", "12633257 1 18260556619248641699", "12788726 201 17698732728827144853", "13726171 33 17983329128502023809", "14068700 675 17485894675132878189", "14279260 333 18042388155270632002", "14840074 17 18409448051386549924", "14950920 106 18044098084297484715", "19319366 153 17110729415029559013", "20764821 26 18268168503887860191", "3052486 1 18341623628570316836", "35225 105 17417224585951819445", "42626532 9 18047507501956354874", "513202 73 18264763264980254242", "56638632 33 15376838498999363971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68347, 10, -2 }, { 999, 10, -2 }, { 516, 10, -2 }, { 235, 10, -2 }, { 137, 10, -2 }, { 15, 10, -1 }, { -56, 10, -2 }, { -153, 10, -2 }, { 784, 10, -2 }, { -133, 10, -2 }, { -158, 10, -2 }, { 12, 10, -2 }, { -56, 10, -2 }, { -132, 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 { 1480724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3774, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 97, 123, 18, 56, 2, 75, 14, 98, 5, 136, 72, 64, 101, 122, 71, 45, 90, 99, 86, 121, 78, 3, 48, 37, 19, 89, 30, 96, 106, 134, 35, 81, 57, 116, 109, 117, 46, 111, 58, 44, 128, 103, 36, 132, 23, 87, 135, 77, 10, 63, 54, 41, 33, 127, 131, 84, 62, 88, 112, 60, 95, 143, 139, 125, 38, 70, 100, 83, 8, 69, 47, 115, 27, 91, 79, 42, 74, 133, 118, 110, 43, 40, 80, 66, 138, 120, 129, 32, 65, 28, 51, 6, 141, 21, 73, 39, 50, 102, 61, 53, 92, 11, 31, 26, 49, 93, 34, 108, 142, 82, 67, 13, 126, 68, 7, 104, 9, 55, 137, 105, 17, 85, 15, 107, 114, 22, 76, 25, 29, 140, 130, 52, 94, 119, 113, 24, 20, 16, 124, 12, 4, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 1.51", "10 0.05", "11 -0.57", "12 -0.57", "13 -0.62", "14 -0.9", "15 0.03", "16 -0.99", "17 0.28", "18 0.28", "19 0.54", "2 -0.56", "20 0.28", "21 0.28", "22 0.11", "23 0.04", "24 0.23", "25 0.41", "26 0.18", "27 0.33", "28 -0.18", "29 0.47", "3 -0.68", "31 0.66", "32 -0.15", "33 -0.3", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.68", "44 0.4", "45 0.4", "46 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.27", "53 0.5", "54 0.4", "55 0.4", "56 0.15", "57 0.36", "58 0.36", "59 0.15", "6 -0.42", "60 0.15", "61 0.15", "7 -0.77", "8 -0.7", "9 -0.57" } }, { 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 { 1, 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 { "22", "1 14 cation", "1 14 donor", "1 15 cation", "1 15 donor", "1 16 cation", "1 16 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 11 23 cation", "3 10 12 22 cation", "3 12 13 29 cation", "5 10 11 22 23 24 rings", "5 15 28 30 32 33 rings", "5 2 17 18 19 20 rings", "6 12 13 22 24 25 29 rings", "6 30 32 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }