PC-Compounds ::= { { id { id cid 69716835 }, 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 }, element { s, s, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 21, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 12, 14, 13, 20, 29, 8, 10, 22, 51, 22, 17, 20, 9, 22, 30, 19, 31, 32, 11, 16, 15, 21, 15, 18, 14, 17, 33, 34, 35, 18, 36, 24, 37, 38, 39, 40, 23, 41, 42, 43, 25, 26, 44, 45, 46, 27, 47, 28, 48, 29, 49, 29, 50 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 22, below 30, 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 }, conformers { { x { { 813, 10, -4 }, { 16905, 10, -4 }, { 33383, 10, -4 }, { -35877, 10, -4 }, { -25342, 10, -4 }, { -35056, 10, -4 }, { 33153, 10, -4 }, { -30653, 10, -4 }, { -38868, 10, -4 }, { -27423, 10, -4 }, { -24182, 10, -4 }, { -10194, 10, -4 }, { 20519, 10, -4 }, { 14334, 10, -4 }, { -1557, 10, -3 }, { -22045, 10, -4 }, { 2929, 10, -3 }, { -13431, 10, -4 }, { -53517, 10, -4 }, { 27239, 10, -4 }, { -29847, 10, -4 }, { -30649, 10, -4 }, { 28834, 10, -4 }, { 34792, 10, -4 }, { 19309, 10, -4 }, { 39897, 10, -4 }, { 20845, 10, -4 }, { 41434, 10, -4 }, { 31908, 10, -4 }, { -20143, 10, -4 }, { -38539, 10, -4 }, { -34477, 10, -4 }, { 21961, 10, -4 }, { 10691, 10, -4 }, { -13145, 10, -4 }, { -24523, 10, -4 }, { -9342, 10, -4 }, { -54574, 10, -4 }, { -58428, 10, -4 }, { -58861, 10, -4 }, { -24585, 10, -4 }, { -40527, 10, -4 }, { -28875, 10, -4 }, { 38743, 10, -4 }, { 42971, 10, -4 }, { 27056, 10, -4 }, { 10338, 10, -4 }, { 47471, 10, -4 }, { 13399, 10, -4 }, { 50047, 10, -4 }, { -25402, 10, -4 } }, y { { -45344, 10, -4 }, { -11518, 10, -4 }, { 51379, 10, -4 }, { 1409, 10, -4 }, { 35662, 10, -4 }, { 22524, 10, -4 }, { -11892, 10, -4 }, { 13494, 10, -4 }, { 1762, 10, -3 }, { -9389, 10, -4 }, { -15561, 10, -4 }, { -31329, 10, -4 }, { -26697, 10, -4 }, { -39286, 10, -4 }, { -26532, 10, -4 }, { -14186, 10, -4 }, { -24917, 10, -4 }, { -25156, 10, -4 }, { 20476, 10, -4 }, { -3974, 10, -4 }, { -10551, 10, -4 }, { 2402, 10, -3 }, { 10366, 10, -4 }, { -35572, 10, -4 }, { 18207, 10, -4 }, { 16379, 10, -4 }, { 32061, 10, -4 }, { 30234, 10, -4 }, { 38074, 10, -4 }, { 12273, 10, -4 }, { 9616, 10, -4 }, { 26533, 10, -4 }, { -47136, 10, -4 }, { -37894, 10, -4 }, { -31332, 10, -4 }, { -9577, 10, -4 }, { -2876, 10, -3 }, { 28874, 10, -4 }, { 11733, 10, -4 }, { 23061, 10, -4 }, { -1481, 10, -4 }, { -8351, 10, -4 }, { -17978, 10, -4 }, { -43837, 10, -4 }, { -31768, 10, -4 }, { -39488, 10, -4 }, { 14197, 10, -4 }, { 10479, 10, -4 }, { 38183, 10, -4 }, { 34922, 10, -4 }, { 42632, 10, -4 } }, z { { -624, 10, -4 }, { 11551, 10, -4 }, { 2138, 10, -4 }, { -1391, 10, -4 }, { -32, 10, -3 }, { 15504, 10, -4 }, { -8552, 10, -4 }, { -6683, 10, -4 }, { -18908, 10, -4 }, { -1072, 10, -4 }, { 1101, 10, -3 }, { -795, 10, -4 }, { 4434, 10, -4 }, { 9861, 10, -4 }, { 1115, 10, -3 }, { -13016, 10, -4 }, { -6058, 10, -4 }, { -12878, 10, -4 }, { -15789, 10, -4 }, { 115, 10, -4 }, { 23888, 10, -4 }, { 4197, 10, -4 }, { 649, 10, -4 }, { -14686, 10, -4 }, { 7157, 10, -4 }, { -5352, 10, -4 }, { 7662, 10, -4 }, { -4848, 10, -4 }, { 1659, 10, -4 }, { -9662, 10, -4 }, { -26389, 10, -4 }, { -23541, 10, -4 }, { 10354, 10, -4 }, { 20097, 10, -4 }, { 20605, 10, -4 }, { -22531, 10, -4 }, { -22285, 10, -4 }, { -8855, 10, -4 }, { -11406, 10, -4 }, { -24988, 10, -4 }, { 27024, 10, -4 }, { 22885, 10, -4 }, { 31881, 10, -4 }, { -8697, 10, -4 }, { -20892, 10, -4 }, { -21363, 10, -4 }, { 11775, 10, -4 }, { -10456, 10, -4 }, { 12667, 10, -4 }, { -9514, 10, -4 }, { 6582, 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 "0427CB6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 671477, 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 { 45736, 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 { "100830 39 17473257056605104128", "10256941 240 17759762182309999805", "10439779 11 18265313054895002154", "10670039 82 17687194497019116156", "12100795 323 18335134353534458261", "13122387 1 18121777227367831868", "13590594 115 16969421812689310843", "13761468 95 17686057601779302324", "13773456 30 18337091458615466021", "14466204 15 18193548978938153690", "14468879 13 18187357787880666123", "15210252 30 17975141937762447622", "16067690 210 14854722423095212485", "17921350 177 18129956584972290444", "19930381 70 18411130342973716331", "20764821 26 18411134727576325204", "21315764 21 18341607071323762537", "21344244 78 16744494753624101507", "21860390 5 17981599364803884511", "22113638 7 18052812551085916930", "23536364 44 18053139205551485358", "238 59 18341321206959228515", "25019877 29 16117720873230396238", "354706 35 17836902852920176900", "463206 1 15601168553895425408", "469060 322 17110170858733191250", "5081480 168 17199425562101018798", "550186 7 17549277264583970420", "6086070 43 18191300481801630311", "6287921 2 18117580610722738798", "6608658 132 16893713329167436132", "9981440 41 18191566739592270827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57464, 10, -2 }, { 886, 10, -2 }, { 717, 10, -2 }, { 159, 10, -2 }, { 339, 10, -2 }, { 15, 10, -1 }, { -16, 10, -2 }, { 81, 10, -1 }, { 251, 10, -2 }, { -526, 10, -2 }, { -5, 10, -2 }, { 149, 10, -2 }, { -41, 10, -2 }, { 162, 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 { 1201007, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3315, 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, 22, 116, 70, 37, 111, 24, 45, 88, 11, 27, 73, 16, 54, 20, 10, 33, 96, 43, 75, 106, 82, 34, 26, 31, 56, 87, 110, 76, 108, 79, 86, 40, 17, 133, 58, 128, 105, 132, 103, 38, 48, 121, 7, 123, 78, 41, 93, 67, 53, 114, 36, 55, 50, 124, 69, 77, 25, 134, 39, 13, 94, 125, 57, 66, 52, 12, 23, 89, 63, 120, 65, 59, 119, 60, 118, 136, 47, 21, 44, 4, 28, 35, 95, 115, 15, 101, 99, 19, 92, 64, 49, 100, 126, 81, 113, 85, 102, 127, 51, 32, 122, 61, 30, 46, 14, 42, 29, 5, 130, 98, 97, 90, 72, 2, 91, 112, 80, 62, 9, 135, 68, 3, 137, 84, 117, 18, 8, 131, 107, 138, 6, 104, 74, 71, 83, 109, 129 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.33", "10 0.08", "11 -0.14", "12 0.1", "13 -0.14", "14 0.41", "15 -0.15", "16 -0.15", "17 0.05", "18 -0.15", "2 -0.08", "20 0.33", "21 0.14", "22 0.66", "23 0.05", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.19", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.5", "6 -0.57", "7 -0.57", "8 0.34" } }, { 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 { 8, 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 19 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 22 anion", "5 2 7 13 17 20 rings", "6 10 11 12 15 16 18 rings", "6 23 25 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 1 } } }