PC-Compounds ::= { { id { id cid 70161421 }, 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, 62, 63, 64, 65 }, element { cl, s, o, o, 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, h, h, h, h, 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, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 27, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33, 34, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 35, 26, 29, 19, 25, 57, 25, 31, 36, 33, 37, 11, 13, 17, 19, 24, 26, 26, 28, 12, 15, 14, 16, 14, 19, 21, 20, 22, 18, 38, 25, 39, 40, 20, 23, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 27, 51, 52, 53, 54, 55, 29, 30, 56, 31, 32, 34, 33, 58, 35, 35, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single } }, 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, 62, 63, 64, 65 }, conformers { { x { { -59138, 10, -4 }, { 7121, 10, -4 }, { 41778, 10, -4 }, { 45011, 10, -4 }, { 40545, 10, -4 }, { -10418, 10, -4 }, { -5562, 10, -3 }, { 19542, 10, -4 }, { 25371, 10, -4 }, { 2316, 10, -4 }, { 1033, 10, -3 }, { 6026, 10, -4 }, { 21207, 10, -4 }, { 12972, 10, -4 }, { 5527, 10, -4 }, { -3541, 10, -4 }, { 26539, 10, -4 }, { -8435, 10, -4 }, { 30101, 10, -4 }, { -3957, 10, -4 }, { 11555, 10, -4 }, { 995, 10, -3 }, { -18554, 10, -4 }, { 34467, 10, -4 }, { 37979, 10, -4 }, { 11644, 10, -4 }, { 41817, 10, -4 }, { -9314, 10, -4 }, { -8654, 10, -4 }, { -21282, 10, -4 }, { -21517, 10, -4 }, { -32785, 10, -4 }, { -44525, 10, -4 }, { -33255, 10, -4 }, { -4476, 10, -3 }, { -8623, 10, -4 }, { -57422, 10, -4 }, { -705, 10, -3 }, { 30725, 10, -4 }, { 1949, 10, -3 }, { -7926, 10, -4 }, { 3114, 10, -4 }, { 20553, 10, -4 }, { 9786, 10, -4 }, { 20549, 10, -4 }, { 7292, 10, -4 }, { 4767, 10, -4 }, { -13566, 10, -4 }, { -25556, 10, -4 }, { -24511, 10, -4 }, { 41986, 10, -4 }, { 29511, 10, -4 }, { 4885, 10, -3 }, { 47514, 10, -4 }, { 34976, 10, -4 }, { -16345, 10, -4 }, { 52335, 10, -4 }, { -32738, 10, -4 }, { -33349, 10, -4 }, { 774, 10, -4 }, { -16792, 10, -4 }, { -8039, 10, -4 }, { -6704, 10, -3 }, { -57518, 10, -4 }, { -49498, 10, -4 } }, y { { 9177, 10, -4 }, { -41313, 10, -4 }, { -8173, 10, -4 }, { 14153, 10, -4 }, { 25303, 10, -4 }, { -7, 10, -2 }, { -1374, 10, -3 }, { 8648, 10, -4 }, { -23457, 10, -4 }, { -16077, 10, -4 }, { 18555, 10, -4 }, { 1686, 10, -3 }, { 772, 10, -4 }, { 5603, 10, -4 }, { 2878, 10, -3 }, { 25796, 10, -4 }, { 6649, 10, -4 }, { 36072, 10, -4 }, { -10436, 10, -4 }, { 37523, 10, -4 }, { 114, 10, -4 }, { 30859, 10, -4 }, { 45591, 10, -4 }, { -35003, 10, -4 }, { 16294, 10, -4 }, { -25265, 10, -4 }, { -3708, 10, -3 }, { -22066, 10, -4 }, { -35677, 10, -4 }, { -14479, 10, -4 }, { -4033, 10, -4 }, { -17665, 10, -4 }, { -10409, 10, -4 }, { 3225, 10, -4 }, { 38, 10, -4 }, { -7266, 10, -4 }, { -7175, 10, -4 }, { 24702, 10, -4 }, { -3465, 10, -4 }, { 7108, 10, -4 }, { 45624, 10, -4 }, { -6847, 10, -4 }, { -5253, 10, -4 }, { 8077, 10, -4 }, { 33257, 10, -4 }, { 22372, 10, -4 }, { 39462, 10, -4 }, { 54429, 10, -4 }, { 48786, 10, -4 }, { 40943, 10, -4 }, { -32781, 10, -4 }, { -44074, 10, -4 }, { -4542, 10, -3 }, { -28142, 10, -4 }, { -39283, 10, -4 }, { -42454, 10, -4 }, { 20595, 10, -4 }, { -25757, 10, -4 }, { 11368, 10, -4 }, { -3776, 10, -4 }, { -4747, 10, -4 }, { -18114, 10, -4 }, { -10307, 10, -4 }, { 3701, 10, -4 }, { -10076, 10, -4 } }, z { { -11384, 10, -4 }, { -845, 10, -4 }, { 14984, 10, -4 }, { -26193, 10, -4 }, { -6905, 10, -4 }, { -2106, 10, -3 }, { 7752, 10, -4 }, { -576, 10, -4 }, { 7556, 10, -4 }, { 2038, 10, -4 }, { 1982, 10, -4 }, { 15159, 10, -4 }, { 10498, 10, -4 }, { 20406, 10, -4 }, { -6276, 10, -4 }, { 20371, 10, -4 }, { -13106, 10, -4 }, { 12226, 10, -4 }, { 11166, 10, -4 }, { -89, 10, -3 }, { 34063, 10, -4 }, { -20392, 10, -4 }, { 17687, 10, -4 }, { 826, 10, -3 }, { -14792, 10, -4 }, { 3213, 10, -4 }, { -4819, 10, -4 }, { -2395, 10, -4 }, { -4518, 10, -4 }, { -4625, 10, -4 }, { -13868, 10, -4 }, { 2592, 10, -4 }, { 564, 10, -4 }, { -15893, 10, -4 }, { -8678, 10, -4 }, { -33586, 10, -4 }, { 20282, 10, -4 }, { 30597, 10, -4 }, { -13189, 10, -4 }, { -21377, 10, -4 }, { -6981, 10, -4 }, { 3448, 10, -3 }, { 37235, 10, -4 }, { 41365, 10, -4 }, { -21085, 10, -4 }, { -26726, 10, -4 }, { -24815, 10, -4 }, { 21787, 10, -4 }, { 9893, 10, -4 }, { 25618, 10, -4 }, { 15939, 10, -4 }, { 11822, 10, -4 }, { -3934, 10, -4 }, { -7584, 10, -4 }, { -13066, 10, -4 }, { -7962, 10, -4 }, { -27238, 10, -4 }, { 9869, 10, -4 }, { -23104, 10, -4 }, { -37954, 10, -4 }, { -40422, 10, -4 }, { -32285, 10, -4 }, { 24434, 10, -4 }, { 19064, 10, -4 }, { 27254, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042E940D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 119707, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55973, 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 18117847813554922887", "10190206 1 18265359294950865004", "11421498 54 18336558195465237393", "11513181 2 16407851806489881199", "12035759 4 18334867108559436910", "12156800 1 17625286133332365406", "12422481 6 17558834983929742467", "12788726 201 18272097084255970460", "140371 6 18193558869768080491", "150020 26 18337383937740916483", "151778 21 18262799717416263455", "20465049 17 18121233227105422219", "20600515 1 18052514850203264792", "20764821 26 18195499658235578223", "21133410 90 16269642237786825721", "23559900 14 18261941956797800655", "35225 105 17483078619458784385", "469060 322 17685494247993504826", "513532 50 17631720690099997181", "5265222 85 17682699658903185060", "6086070 43 18271796982849603207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72287, 10, -2 }, { 887, 10, -2 }, { 562, 10, -2 }, { 265, 10, -2 }, { 874, 10, -2 }, { 119, 10, -2 }, { 18, 10, -2 }, { -37, 10, -1 }, { 52, 10, -2 }, { -241, 10, -2 }, { -8, 10, -1 }, { -35, 10, -2 }, { 128, 10, -2 }, { -15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1550375, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4079, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 228, 238, 200, 233, 111, 193, 86, 157, 232, 58, 32, 100, 196, 9, 125, 39, 128, 241, 153, 35, 223, 83, 95, 27, 182, 6, 227, 76, 85, 3, 179, 144, 97, 40, 93, 91, 136, 174, 28, 33, 202, 155, 234, 176, 21, 156, 18, 159, 230, 191, 55, 149, 14, 188, 123, 120, 67, 133, 24, 199, 201, 92, 4, 114, 72, 62, 158, 142, 190, 178, 113, 197, 17, 52, 118, 74, 103, 146, 134, 162, 71, 98, 145, 215, 54, 161, 16, 143, 207, 151, 211, 160, 216, 171, 102, 205, 99, 131, 195, 209, 152, 5, 70, 189, 90, 38, 229, 177, 186, 26, 226, 194, 180, 116, 163, 221, 42, 37, 75, 84, 108, 89, 167, 242, 68, 132, 165, 217, 121, 109, 117, 77, 181, 80, 60, 41, 185, 82, 49, 170, 183, 173, 110, 45, 48, 147, 126, 19, 139, 2, 235, 112, 184, 122, 7, 79, 101, 104, 220, 107, 78, 47, 129, 219, 81, 222, 187, 210, 94, 208, 23, 154, 46, 57, 236, 56, 203, 8, 127, 59, 172, 105, 166, 218, 164, 168, 87, 124, 237, 150, 15, 12, 44, 192, 213, 11, 198, 231, 63, 61, 138, 119, 20, 137, 214, 240, 69, 141, 212, 106, 204, 43, 206, 65, 30, 51, 96, 130, 31, 22, 224, 239, 88, 50, 148, 115, 34, 169, 140, 175, 66, 25, 64, 53, 36, 73, 10, 29, 13, 225, 135 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.57", "11 -0.15", "13 -0.24", "14 -0.18", "15 -0.14", "16 -0.15", "17 0.32", "18 -0.14", "19 0.71", "2 -0.08", "20 -0.15", "21 0.18", "22 0.14", "23 0.14", "24 0.3", "25 0.66", "26 0.44", "28 0.17", "29 -0.11", "3 -0.57", "30 0.05", "31 0.08", "32 -0.15", "33 0.08", "34 -0.15", "35 0.18", "36 0.28", "37 0.28", "38 0.15", "4 -0.65", "41 0.15", "5 -0.57", "56 0.15", "57 0.5", "58 0.15", "59 0.15", "6 -0.36", "7 -0.36", "8 0.05", "9 -0.42" } }, { 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 { 9, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "3 4 5 25 anion", "5 2 10 26 28 29 rings", "5 8 11 12 13 14 rings", "6 11 12 15 16 18 20 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }