PC-Compounds ::= { { id { id cid 55402197 }, 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 }, element { o, o, o, o, o, 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, 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, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 18, 20, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 27, 16, 28, 17, 29, 19, 24, 30, 12, 19, 35, 8, 9, 18, 21, 10, 21, 12, 13, 14, 31, 32, 16, 33, 15, 34, 17, 17, 19, 36, 37, 21, 22, 23, 24, 38, 25, 39, 26, 26, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 39375, 10, -4 }, { 11612, 10, -4 }, { 24463, 10, -4 }, { 2235, 10, -3 }, { -30785, 10, -4 }, { 16628, 10, -4 }, { -9755, 10, -4 }, { -12826, 10, -4 }, { -17293, 10, -4 }, { -25989, 10, -4 }, { 27565, 10, -4 }, { 28695, 10, -4 }, { 2004, 10, -3 }, { 34046, 10, -4 }, { 32998, 10, -4 }, { 18995, 10, -4 }, { 25473, 10, -4 }, { 1005, 10, -4 }, { 14463, 10, -4 }, { -30409, 10, -4 }, { -23057, 10, -4 }, { -26984, 10, -4 }, { -40983, 10, -4 }, { -34132, 10, -4 }, { -48129, 10, -4 }, { -44706, 10, -4 }, { 46856, 10, -4 }, { 5316, 10, -4 }, { 13677, 10, -4 }, { -38507, 10, -4 }, { 30513, 10, -4 }, { 37169, 10, -4 }, { 15231, 10, -4 }, { 39736, 10, -4 }, { 9379, 10, -4 }, { 1689, 10, -4 }, { -1643, 10, -4 }, { -18782, 10, -4 }, { -43887, 10, -4 }, { -56361, 10, -4 }, { -50674, 10, -4 }, { 4041, 10, -3 }, { 55187, 10, -4 }, { 51242, 10, -4 }, { 12667, 10, -4 }, { -209, 10, -3 }, { -143, 10, -4 }, { 14192, 10, -4 }, { 14496, 10, -4 }, { 4062, 10, -4 }, { -3447, 10, -3 }, { -37454, 10, -4 }, { -48985, 10, -4 } }, y { { -11936, 10, -4 }, { -29451, 10, -4 }, { -32749, 10, -4 }, { 3587, 10, -3 }, { -26977, 10, -4 }, { 24098, 10, -4 }, { 33065, 10, -4 }, { 20426, 10, -4 }, { 38701, 10, -4 }, { 2926, 10, -3 }, { 3218, 10, -4 }, { 16216, 10, -4 }, { -7241, 10, -4 }, { 1598, 10, -4 }, { -10479, 10, -4 }, { -19318, 10, -4 }, { -20937, 10, -4 }, { 40178, 10, -4 }, { 33344, 10, -4 }, { 6169, 10, -4 }, { 18479, 10, -4 }, { -4554, 10, -4 }, { 4937, 10, -4 }, { -16507, 10, -4 }, { -7017, 10, -4 }, { -17738, 10, -4 }, { -761, 10, -4 }, { -26969, 10, -4 }, { -34024, 10, -4 }, { -38902, 10, -4 }, { 14304, 10, -4 }, { 22124, 10, -4 }, { -5386, 10, -4 }, { 10069, 10, -4 }, { 22519, 10, -4 }, { 50193, 10, -4 }, { 41361, 10, -4 }, { -3886, 10, -4 }, { 13115, 10, -4 }, { -7968, 10, -4 }, { -26725, 10, -4 }, { 7877, 10, -4 }, { 1664, 10, -4 }, { -3678, 10, -4 }, { -25193, 10, -4 }, { -18931, 10, -4 }, { -36065, 10, -4 }, { -43969, 10, -4 }, { -26532, 10, -4 }, { -3301, 10, -3 }, { -46172, 10, -4 }, { -43286, 10, -4 }, { -37237, 10, -4 } }, z { { -21036, 10, -4 }, { 13838, 10, -4 }, { -10475, 10, -4 }, { -2724, 10, -4 }, { 11043, 10, -4 }, { 16465, 10, -4 }, { 1462, 10, -4 }, { 4705, 10, -4 }, { -8079, 10, -4 }, { -11464, 10, -4 }, { 10062, 10, -4 }, { 17493, 10, -4 }, { 15409, 10, -4 }, { -2183, 10, -4 }, { -9086, 10, -4 }, { 8508, 10, -4 }, { -374, 10, -3 }, { 7856, 10, -4 }, { 6346, 10, -4 }, { -4449, 10, -4 }, { -3653, 10, -4 }, { 379, 10, -3 }, { -13464, 10, -4 }, { 3015, 10, -4 }, { -14241, 10, -4 }, { -6, 10, -1 }, { -25792, 10, -4 }, { 26393, 10, -4 }, { -19712, 10, -4 }, { 9714, 10, -4 }, { 28131, 10, -4 }, { 13827, 10, -4 }, { 24956, 10, -4 }, { -5859, 10, -4 }, { 23406, 10, -4 }, { 3469, 10, -4 }, { 18419, 10, -4 }, { 10902, 10, -4 }, { -20013, 10, -4 }, { -21264, 10, -4 }, { -7123, 10, -4 }, { -27747, 10, -4 }, { -19107, 10, -4 }, { -35392, 10, -4 }, { 34317, 10, -4 }, { 25685, 10, -4 }, { 29106, 10, -4 }, { -24229, 10, -4 }, { -2765, 10, -3 }, { -14577, 10, -4 }, { 16837, 10, -4 }, { -268, 10, -4 }, { 12437, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034D5ED500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1021888, 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 { 50757, 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 { "10794284 68 11023808580330115330", "11513181 2 17335072637784336294", "12156800 1 16598457052022991652", "12553582 1 18410575046404200833", "12788726 201 18265612074992139823", "13122387 1 17691958276662893185", "13402501 40 17974845374069533321", "1361 2 18128233770896232687", "13773456 22 17905648632014557567", "17909252 39 17987523611449463726", "19319366 153 17681853807579180129", "20764821 26 18188480397620955721", "21197605 99 16823059819910331435", "21315764 21 16665688421359071661", "23559900 14 18411410722391330205", "238 59 18409167748708635690", "238918 7 17765146563928667280", "3493558 16 17244449687396204646", "394071 54 18267308823672425123", "474144 1 16530889274956769035", "5309563 4 18194393618711147453", "6287921 2 17840879790772952379", "6823239 73 18411416254113580296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56313, 10, -2 }, { 882, 10, -2 }, { 596, 10, -2 }, { 213, 10, -2 }, { 526, 10, -2 }, { 281, 10, -2 }, { 19, 10, -2 }, { -404, 10, -2 }, { 401, 10, -2 }, { 47, 10, -2 }, { -75, 10, -2 }, { -189, 10, -2 }, { -136, 10, -2 }, { 249, 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 { 1198361, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 316, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 120, 140, 93, 68, 98, 191, 155, 95, 32, 58, 103, 133, 31, 224, 199, 10, 36, 99, 21, 125, 192, 210, 214, 123, 139, 117, 228, 78, 124, 85, 195, 70, 44, 14, 126, 53, 164, 39, 57, 43, 116, 64, 142, 204, 175, 230, 2, 188, 180, 92, 80, 59, 35, 211, 108, 11, 145, 48, 181, 146, 141, 22, 163, 186, 183, 87, 90, 77, 94, 157, 129, 137, 38, 114, 5, 50, 130, 225, 176, 170, 46, 208, 26, 19, 202, 150, 9, 24, 51, 61, 131, 16, 216, 152, 109, 213, 91, 4, 158, 8, 187, 75, 218, 168, 215, 25, 166, 33, 69, 86, 89, 67, 42, 205, 112, 189, 49, 182, 207, 55, 74, 113, 227, 73, 184, 219, 79, 222, 149, 7, 60, 160, 102, 66, 47, 178, 198, 223, 154, 3, 54, 106, 29, 169, 83, 6, 148, 143, 122, 110, 63, 171, 167, 172, 41, 217, 45, 18, 88, 135, 101, 115, 200, 203, 105, 111, 84, 72, 196, 119, 201, 81, 221, 118, 162, 177, 194, 220, 190, 134, 97, 127, 23, 136, 212, 15, 185, 165, 52, 226, 159, 30, 28, 147, 138, 151, 132, 100, 17, 82, 229, 209, 76, 128, 71, 174, 156, 27, 173, 121, 20, 153, 65, 13, 34, 197, 104, 193, 161, 144, 179, 107, 12, 96, 40, 56, 206, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "10 -0.23", "11 -0.14", "12 0.44", "13 -0.15", "14 -0.15", "15 0.08", "16 0.08", "17 0.08", "18 0.32", "19 0.57", "2 -0.36", "20 0.05", "21 0.46", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "33 0.15", "34 0.15", "35 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.36", "6 -0.73", "7 0.58", "8 -0.71", "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 { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 8 10 21 cation", "5 7 8 9 10 21 rings", "6 11 13 14 15 16 17 rings", "6 20 22 23 24 25 26 rings" } } }, count { heavy-atom 30, 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 2 } } }