PC-Compounds ::= { { id { id cid 46372272 }, 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, 69, 70, 71, 72, 73 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 26, 28, 18, 29, 7, 8, 9, 13, 18, 54, 25, 29, 63, 10, 39, 40, 11, 37, 38, 14, 41, 42, 12, 43, 44, 13, 45, 46, 15, 47, 48, 49, 50, 16, 17, 51, 52, 53, 19, 55, 20, 56, 21, 22, 57, 22, 58, 23, 24, 59, 25, 60, 27, 61, 26, 27, 62, 30, 31, 35, 33, 64, 34, 65, 33, 34, 36, 66, 67, 68, 69, 70, 71, 72, 73 }, order { single, single, double, double, single, single, single, single, single, single, single, single, 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, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 47422, 10, -4 }, { -7068, 10, -4 }, { 32227, 10, -4 }, { -44217, 10, -4 }, { -17568, 10, -4 }, { 41415, 10, -4 }, { -58278, 10, -4 }, { -35738, 10, -4 }, { -40353, 10, -4 }, { -67141, 10, -4 }, { -36014, 10, -4 }, { -81934, 10, -4 }, { -31058, 10, -4 }, { -27854, 10, -4 }, { -90841, 10, -4 }, { -15351, 10, -4 }, { -28778, 10, -4 }, { -6509, 10, -4 }, { -3774, 10, -4 }, { -17201, 10, -4 }, { 6768, 10, -4 }, { -47, 10, -2 }, { 17964, 10, -4 }, { 8035, 10, -4 }, { 30429, 10, -4 }, { 31696, 10, -4 }, { 20498, 10, -4 }, { 43789, 10, -4 }, { 41657, 10, -4 }, { 39772, 10, -4 }, { 4496, 10, -3 }, { 38101, 10, -4 }, { 36929, 10, -4 }, { 42115, 10, -4 }, { 55538, 10, -4 }, { 3506, 10, -3 }, { -25247, 10, -4 }, { -3881, 10, -3 }, { -61023, 10, -4 }, { -60552, 10, -4 }, { -48176, 10, -4 }, { -39053, 10, -4 }, { -65627, 10, -4 }, { -64481, 10, -4 }, { -29653, 10, -4 }, { -46034, 10, -4 }, { -84643, 10, -4 }, { -83793, 10, -4 }, { -37374, 10, -4 }, { -31584, 10, -4 }, { -88592, 10, -4 }, { -101366, 10, -4 }, { -8949, 10, -3 }, { -16385, 10, -4 }, { -14392, 10, -4 }, { -38456, 10, -4 }, { 5951, 10, -4 }, { -17918, 10, -4 }, { 4318, 10, -4 }, { 16259, 10, -4 }, { -351, 10, -4 }, { 21234, 10, -4 }, { 50255, 10, -4 }, { 38846, 10, -4 }, { 4807, 10, -3 }, { 33829, 10, -4 }, { 43077, 10, -4 }, { 55325, 10, -4 }, { 62248, 10, -4 }, { 59246, 10, -4 }, { 27425, 10, -4 }, { 31178, 10, -4 }, { 44116, 10, -4 } }, y { { 411, 10, -4 }, { -39074, 10, -4 }, { -45675, 10, -4 }, { -4, 10, -3 }, { -18517, 10, -4 }, { -26222, 10, -4 }, { -2415, 10, -4 }, { -981, 10, -3 }, { 13566, 10, -4 }, { 3312, 10, -4 }, { -23474, 10, -4 }, { 74, 10, -3 }, { -2334, 10, -3 }, { 18021, 10, -4 }, { 6719, 10, -4 }, { 15675, 10, -4 }, { 24492, 10, -4 }, { -26912, 10, -4 }, { 19799, 10, -4 }, { 28615, 10, -4 }, { -2034, 10, -3 }, { 2627, 10, -3 }, { -26203, 10, -4 }, { -8299, 10, -4 }, { -20027, 10, -4 }, { -7988, 10, -4 }, { -2122, 10, -4 }, { 16002, 10, -4 }, { -38207, 10, -4 }, { 16288, 10, -4 }, { 27898, 10, -4 }, { 40368, 10, -4 }, { 28472, 10, -4 }, { 40081, 10, -4 }, { -41464, 10, -4 }, { 534, 10, -2 }, { -6891, 10, -4 }, { -10946, 10, -4 }, { 1789, 10, -4 }, { -13112, 10, -4 }, { 20851, 10, -4 }, { 14501, 10, -4 }, { 14106, 10, -4 }, { -1271, 10, -4 }, { -30272, 10, -4 }, { -27882, 10, -4 }, { 508, 10, -3 }, { -10045, 10, -4 }, { -16943, 10, -4 }, { -33485, 10, -4 }, { 2387, 10, -4 }, { 4739, 10, -4 }, { 17563, 10, -4 }, { -8473, 10, -4 }, { 10995, 10, -4 }, { 26355, 10, -4 }, { 18048, 10, -4 }, { 33648, 10, -4 }, { 29498, 10, -4 }, { -3546, 10, -3 }, { -3612, 10, -4 }, { 7173, 10, -4 }, { -21286, 10, -4 }, { 715, 10, -3 }, { 27869, 10, -4 }, { 28568, 10, -4 }, { 49283, 10, -4 }, { -5069, 10, -3 }, { -42823, 10, -4 }, { -33339, 10, -4 }, { 52214, 10, -4 }, { 60664, 10, -4 }, { 57498, 10, -4 } }, z { { -1212, 10, -3 }, { -5738, 10, -4 }, { 12086, 10, -4 }, { 763, 10, -3 }, { -8026, 10, -4 }, { 2463, 10, -4 }, { 10675, 10, -4 }, { 14485, 10, -4 }, { 11402, 10, -4 }, { -373, 10, -4 }, { 7576, 10, -4 }, { 2519, 10, -4 }, { -6872, 10, -4 }, { 4288, 10, -4 }, { -8255, 10, -4 }, { 10012, 10, -4 }, { -8033, 10, -4 }, { -7353, 10, -4 }, { 3415, 10, -4 }, { -14632, 10, -4 }, { -8458, 10, -4 }, { -8907, 10, -4 }, { -2557, 10, -4 }, { -15384, 10, -4 }, { -3586, 10, -4 }, { -10513, 10, -4 }, { -16413, 10, -4 }, { -4217, 10, -4 }, { 9678, 10, -4 }, { 9138, 10, -4 }, { -11406, 10, -4 }, { 8117, 10, -4 }, { 15305, 10, -4 }, { -5238, 10, -4 }, { 14591, 10, -4 }, { 14702, 10, -4 }, { 1483, 10, -3 }, { 24971, 10, -4 }, { 20444, 10, -4 }, { 11289, 10, -4 }, { 8938, 10, -4 }, { 2228, 10, -3 }, { -1476, 10, -4 }, { -9987, 10, -4 }, { 13402, 10, -4 }, { 7835, 10, -4 }, { 12214, 10, -4 }, { 3152, 10, -4 }, { -13121, 10, -4 }, { -10979, 10, -4 }, { -18053, 10, -4 }, { -6, 10, -1 }, { -8897, 10, -4 }, { -8771, 10, -4 }, { 19769, 10, -4 }, { -12615, 10, -4 }, { 7915, 10, -4 }, { -24229, 10, -4 }, { -1403, 10, -3 }, { 2721, 10, -4 }, { -20443, 10, -4 }, { -22007, 10, -4 }, { 1414, 10, -4 }, { 14955, 10, -4 }, { -21824, 10, -4 }, { 25721, 10, -4 }, { -10939, 10, -4 }, { 20457, 10, -4 }, { 6063, 10, -4 }, { 20904, 10, -4 }, { 22466, 10, -4 }, { 7482, 10, -4 }, { 19282, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C395B000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 84846, 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 { 45671, 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 18413669101878394879", "11513181 2 17486789729311400324", "12422481 6 18264211498667873901", "13560911 43 18336831883792568442", "1361 2 18267871755454570225", "14004853 49 17903365040779952165", "14725015 67 18115588120013437899", "14840074 17 18190467245313766085", "21315764 268 18335702689672092279", "21987483 16 18336271245254836883", "350125 39 18340775948566969564", "3633792 109 18343586240474871609", "392239 28 18272102620442071040", "469060 322 18043245945252109317", "5776283 40 18193858144328690076" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71803, 10, -2 }, { 1656, 10, -2 }, { 679, 10, -2 }, { 157, 10, -2 }, { 3314, 10, -2 }, { 2, 10, -1 }, { 6, 10, -2 }, { -256, 10, -2 }, { 207, 10, -2 }, { -1279, 10, -2 }, { 225, 10, -2 }, { -83, 10, -2 }, { -21, 10, -2 }, { -26, 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 { 1483039, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4118, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 130, 102, 188, 120, 33, 168, 62, 47, 92, 44, 115, 160, 136, 79, 55, 96, 91, 131, 140, 74, 85, 94, 159, 164, 135, 19, 45, 170, 52, 56, 144, 69, 157, 51, 46, 67, 14, 88, 77, 32, 171, 12, 58, 105, 138, 148, 7, 122, 178, 162, 154, 111, 21, 152, 142, 110, 175, 137, 114, 183, 61, 112, 76, 95, 173, 172, 57, 181, 78, 179, 124, 158, 70, 139, 127, 39, 184, 187, 146, 98, 54, 50, 38, 155, 125, 182, 126, 161, 107, 86, 103, 42, 180, 149, 165, 101, 93, 68, 64, 35, 83, 104, 2, 134, 90, 133, 20, 166, 119, 29, 163, 84, 176, 167, 109, 10, 116, 6, 147, 185, 72, 121, 43, 113, 37, 150, 169, 53, 151, 106, 118, 123, 108, 31, 132, 186, 89, 143, 41, 18, 3, 80, 141, 174, 177, 100, 24, 59, 128, 129, 82, 23, 34, 145, 65, 8, 156, 40, 48, 71, 5, 97, 22, 73, 66, 49, 153, 15, 17, 27, 13, 26, 9, 36, 81, 75, 117, 63, 99, 87, 60, 25, 4, 11, 28, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.2", "13 0.3", "14 -0.14", "16 -0.15", "17 -0.15", "18 0.54", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.12", "26 0.1", "27 -0.15", "28 0.1", "29 0.57", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 -0.15", "35 0.06", "36 0.14", "4 -0.81", "5 -0.73", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "62 0.15", "63 0.37", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.27", "8 0.27", "9 0.41" } }, { 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 { 15, 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 { "9", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 14 16 17 19 20 22 rings", "6 21 23 24 25 26 27 rings", "6 28 30 31 32 33 34 rings" } } }, count { heavy-atom 36, 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 4 } } }