PC-Compounds ::= { { id { id cid 53316232 }, 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, 66, 67, 68 }, element { f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 33, 33, 35, 35, 36, 36, 37, 37, 38, 39, 40, 41, 42, 42, 43, 43, 43 }, aid2 { 30, 30, 30, 34, 34, 34, 24, 43, 24, 39, 42, 40, 42, 15, 17, 18, 14, 17, 17, 23, 50, 16, 19, 44, 16, 21, 24, 20, 45, 46, 22, 25, 26, 28, 47, 48, 49, 29, 30, 27, 51, 52, 31, 53, 33, 34, 35, 37, 36, 54, 32, 55, 32, 56, 57, 38, 58, 39, 59, 38, 60, 41, 61, 62, 40, 41, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 12, top 16, bottom 19, below 44, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 47943, 10, -4 }, { 46048, 10, -4 }, { 29237, 10, -4 }, { -60996, 10, -4 }, { -43593, 10, -4 }, { -47257, 10, -4 }, { 38776, 10, -4 }, { 3207, 10, -3 }, { 4937, 10, -4 }, { -17181, 10, -4 }, { -5006, 10, -4 }, { 9186, 10, -4 }, { -13221, 10, -4 }, { 20773, 10, -4 }, { 5992, 10, -4 }, { 18409, 10, -4 }, { -247, 10, -3 }, { -18813, 10, -4 }, { 25939, 10, -4 }, { -26126, 10, -4 }, { 3231, 10, -4 }, { 34749, 10, -4 }, { -11907, 10, -4 }, { 30453, 10, -4 }, { 21738, 10, -4 }, { -3987, 10, -3 }, { -13689, 10, -4 }, { -18964, 10, -4 }, { 39358, 10, -4 }, { 39387, 10, -4 }, { 26347, 10, -4 }, { 35157, 10, -4 }, { -46452, 10, -4 }, { -47749, 10, -4 }, { -2526, 10, -4 }, { -25547, 10, -4 }, { -26592, 10, -4 }, { -39291, 10, -4 }, { -4664, 10, -4 }, { -17293, 10, -4 }, { -28481, 10, -4 }, { -3067, 10, -4 }, { 51024, 10, -4 }, { 28336, 10, -4 }, { -23505, 10, -4 }, { -19456, 10, -4 }, { -1604, 10, -4 }, { 1231, 10, -3 }, { -3133, 10, -4 }, { -22285, 10, -4 }, { -2455, 10, -4 }, { -19684, 10, -4 }, { 14814, 10, -4 }, { -8345, 10, -4 }, { 46217, 10, -4 }, { 23054, 10, -4 }, { 38736, 10, -4 }, { -57147, 10, -4 }, { 7487, 10, -4 }, { -19981, 10, -4 }, { -35244, 10, -4 }, { -44413, 10, -4 }, { -38412, 10, -4 }, { -1445, 10, -4 }, { 239, 10, -4 }, { 56822, 10, -4 }, { 48964, 10, -4 }, { 56818, 10, -4 } }, y { { 22537, 10, -4 }, { 1373, 10, -4 }, { 14692, 10, -4 }, { -18757, 10, -4 }, { -20525, 10, -4 }, { -35437, 10, -4 }, { -32527, 10, -4 }, { -36137, 10, -4 }, { 46881, 10, -4 }, { 5321, 10, -3 }, { -21681, 10, -4 }, { -3945, 10, -4 }, { -3752, 10, -4 }, { -10116, 10, -4 }, { -29569, 10, -4 }, { -24265, 10, -4 }, { -9669, 10, -4 }, { -26043, 10, -4 }, { -938, 10, -4 }, { -15801, 10, -4 }, { -43816, 10, -4 }, { 9478, 10, -4 }, { 8305, 10, -4 }, { -31714, 10, -4 }, { -3066, 10, -4 }, { -13914, 10, -4 }, { 20282, 10, -4 }, { -8128, 10, -4 }, { 17768, 10, -4 }, { 1195, 10, -3 }, { 5224, 10, -4 }, { 15642, 10, -4 }, { -4354, 10, -4 }, { -22009, 10, -4 }, { 27654, 10, -4 }, { 1433, 10, -4 }, { 23974, 10, -4 }, { 3321, 10, -4 }, { 38574, 10, -4 }, { 42187, 10, -4 }, { 35079, 10, -4 }, { 56133, 10, -4 }, { -39535, 10, -4 }, { -11075, 10, -4 }, { -28137, 10, -4 }, { -35386, 10, -4 }, { -44044, 10, -4 }, { -49874, 10, -4 }, { -48889, 10, -4 }, { -8269, 10, -4 }, { 8815, 10, -4 }, { 8567, 10, -4 }, { -10971, 10, -4 }, { -9493, 10, -4 }, { 25947, 10, -4 }, { 3589, 10, -4 }, { 22101, 10, -4 }, { -2702, 10, -4 }, { 25015, 10, -4 }, { 737, 10, -3 }, { 18188, 10, -4 }, { 10765, 10, -4 }, { 37947, 10, -4 }, { 66241, 10, -4 }, { 55832, 10, -4 }, { -34456, 10, -4 }, { -49895, 10, -4 }, { -39535, 10, -4 } }, z { { -12131, 10, -4 }, { -16743, 10, -4 }, { -19962, 10, -4 }, { -4511, 10, -4 }, { -17427, 10, -4 }, { -2111, 10, -4 }, { -7043, 10, -4 }, { 1482, 10, -3 }, { 1222, 10, -4 }, { 8401, 10, -4 }, { -4096, 10, -4 }, { -1208, 10, -3 }, { -17271, 10, -4 }, { -5359, 10, -4 }, { 1, 10, -4 }, { -482, 10, -4 }, { -11012, 10, -4 }, { -1515, 10, -4 }, { 5625, 10, -4 }, { 6711, 10, -4 }, { 424, 10, -3 }, { 2723, 10, -4 }, { -24774, 10, -4 }, { 3609, 10, -4 }, { 18755, 10, -4 }, { 526, 10, -3 }, { -15861, 10, -4 }, { 15897, 10, -4 }, { 1295, 10, -3 }, { -11256, 10, -4 }, { 28983, 10, -4 }, { 26081, 10, -4 }, { 12996, 10, -4 }, { -4509, 10, -4 }, { -11838, 10, -4 }, { 23634, 10, -4 }, { -11671, 10, -4 }, { 22183, 10, -4 }, { -3679, 10, -4 }, { 422, 10, -4 }, { -341, 10, -3 }, { 8862, 10, -4 }, { -4631, 10, -4 }, { -13197, 10, -4 }, { -11162, 10, -4 }, { 4143, 10, -4 }, { 1406, 10, -3 }, { 4956, 10, -4 }, { -3094, 10, -4 }, { -17635, 10, -4 }, { -30326, 10, -4 }, { -32516, 10, -4 }, { 21449, 10, -4 }, { 17574, 10, -4 }, { 10929, 10, -4 }, { 39202, 10, -4 }, { 34044, 10, -4 }, { 12037, 10, -4 }, { -15011, 10, -4 }, { 30827, 10, -4 }, { -14819, 10, -4 }, { 28209, 10, -4 }, { -146, 10, -4 }, { 4946, 10, -4 }, { 19308, 10, -4 }, { 3135, 10, -4 }, { -1773, 10, -4 }, { -13901, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8A8800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1185235, 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 { 50903, 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 { "10006869 2 18340209583745055501", "11578080 2 18341601574134719737", "12156800 1 17392989168628991225", "12788726 201 18187641435857926105", "13140716 1 18265599996974540870", "13692114 37 17905879281140084873", "14955137 171 17829360164419708731", "15200665 1 17899130512716824309", "17974551 9 17764295151065697260", "19319366 153 16611375716363866924", "20764821 26 18264208019596222729", "35225 105 18124886659389688553", "469060 322 17911766327786133825" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 80286, 10, -2 }, { 94, 10, -1 }, { 712, 10, -2 }, { 226, 10, -2 }, { 85, 10, -2 }, { 522, 10, -2 }, { 76, 10, -2 }, { -592, 10, -2 }, { 41, 10, -2 }, { -213, 10, -2 }, { 12, 10, -2 }, { 37, 10, -2 }, { 82, 10, -2 }, { 23, 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 { 1770513, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4321, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 183, 150, 138, 171, 210, 179, 235, 111, 217, 152, 126, 222, 232, 118, 14, 205, 103, 229, 185, 248, 43, 114, 140, 58, 154, 100, 137, 186, 181, 68, 242, 20, 42, 67, 41, 203, 156, 199, 220, 201, 107, 143, 161, 56, 27, 76, 85, 110, 11, 127, 204, 177, 89, 116, 82, 234, 188, 180, 178, 221, 169, 46, 83, 77, 16, 136, 200, 88, 60, 245, 97, 187, 223, 69, 231, 215, 141, 36, 91, 207, 230, 153, 74, 168, 106, 159, 241, 173, 249, 101, 164, 216, 197, 33, 105, 206, 214, 225, 244, 175, 174, 86, 90, 44, 117, 92, 147, 4, 239, 81, 135, 71, 213, 132, 94, 93, 121, 151, 228, 167, 2, 209, 165, 18, 72, 25, 131, 184, 134, 195, 176, 157, 194, 31, 57, 37, 192, 128, 39, 158, 243, 70, 246, 227, 55, 170, 163, 104, 219, 191, 79, 148, 212, 87, 133, 84, 29, 13, 240, 226, 61, 78, 149, 119, 96, 108, 73, 146, 236, 34, 12, 98, 52, 3, 5, 162, 51, 145, 155, 75, 129, 59, 62, 166, 218, 193, 123, 224, 54, 23, 139, 65, 38, 64, 49, 182, 238, 6, 125, 142, 30, 122, 233, 80, 112, 24, 109, 28, 247, 115, 198, 50, 99, 10, 7, 237, 189, 40, 21, 113, 32, 95, 196, 211, 53, 9, 130, 202, 8, 124, 22, 35, 120, 17, 48, 63, 15, 26, 45, 208, 160, 172, 102, 47, 190, 19, 144, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "55", "1 -0.34", "10 -0.36", "11 -0.52", "12 -0.7", "13 -0.82", "14 0.53", "15 -0.04", "16 -0.12", "17 0.55", "18 0.51", "19 -0.14", "2 -0.34", "20 -0.14", "21 0.14", "22 -0.14", "23 0.51", "24 0.71", "25 -0.15", "26 -0.14", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 1.16", "31 -0.15", "32 -0.15", "33 -0.15", "34 1.16", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.08", "4 -0.34", "40 0.08", "41 -0.15", "42 0.56", "43 0.28", "5 -0.34", "50 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.43", "8 -0.57", "9 -0.36" } }, { 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 { 11, 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 10 acceptor", "1 13 donor", "1 8 acceptor", "1 9 acceptor", "4 11 12 13 17 cation", "5 9 10 39 40 42 rings", "6 11 12 14 15 16 17 rings", "6 19 22 25 29 31 32 rings", "6 20 26 28 33 36 38 rings", "6 27 35 37 39 40 41 rings" } } }, count { heavy-atom 43, 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 2 } } }