PC-Compounds ::= { { id { id cid 68873662 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 25 }, aid2 { 13, 6, 8, 10, 13, 15, 35, 12, 18, 24, 7, 26, 27, 9, 28, 29, 11, 30, 31, 11, 12, 13, 32, 33, 34, 14, 17, 24, 16, 19, 21, 22, 20, 36, 20, 37, 23, 38, 39, 25, 40, 41, 42, 43, 25, 44, 45 }, order { double, single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -22015, 10, -4 }, { 482, 10, -4 }, { -34908, 10, -4 }, { 43442, 10, -4 }, { 47534, 10, -4 }, { 3645, 10, -4 }, { 16583, 10, -4 }, { 10989, 10, -4 }, { 27776, 10, -4 }, { -12572, 10, -4 }, { 24984, 10, -4 }, { 41618, 10, -4 }, { -23521, 10, -4 }, { 51632, 10, -4 }, { -47202, 10, -4 }, { -57757, 10, -4 }, { 64336, 10, -4 }, { 5592, 10, -3 }, { -48687, 10, -4 }, { 66604, 10, -4 }, { -69796, 10, -4 }, { -56448, 10, -4 }, { -60727, 10, -4 }, { 4937, 10, -3 }, { -71281, 10, -4 }, { -4333, 10, -4 }, { 4741, 10, -4 }, { 1969, 10, -3 }, { 14595, 10, -4 }, { 10206, 10, -4 }, { 961, 10, -3 }, { -13651, 10, -4 }, { -13928, 10, -4 }, { 32884, 10, -4 }, { -34457, 10, -4 }, { 7257, 10, -3 }, { 57166, 10, -4 }, { -41045, 10, -4 }, { 76423, 10, -4 }, { -78123, 10, -4 }, { -48384, 10, -4 }, { -54468, 10, -4 }, { -65622, 10, -4 }, { -61899, 10, -4 }, { -80656, 10, -4 } }, y { { 1111, 10, -3 }, { -4623, 10, -4 }, { -658, 10, -3 }, { 18628, 10, -4 }, { -29023, 10, -4 }, { -1881, 10, -4 }, { 635, 10, -3 }, { -12859, 10, -4 }, { 721, 10, -4 }, { -11057, 10, -4 }, { -8171, 10, -4 }, { 5303, 10, -4 }, { -681, 10, -4 }, { -3563, 10, -4 }, { -323, 10, -4 }, { -7633, 10, -4 }, { 1575, 10, -4 }, { 23257, 10, -4 }, { 13337, 10, -4 }, { 15231, 10, -4 }, { -1285, 10, -4 }, { -22276, 10, -4 }, { 19687, 10, -4 }, { -1762, 10, -3 }, { 12375, 10, -4 }, { 3887, 10, -4 }, { -11225, 10, -4 }, { 6729, 10, -4 }, { 16667, 10, -4 }, { -2332, 10, -3 }, { -12678, 10, -4 }, { -19426, 10, -4 }, { -15025, 10, -4 }, { -12326, 10, -4 }, { -16553, 10, -4 }, { -4919, 10, -4 }, { 33973, 10, -4 }, { 1972, 10, -3 }, { 1946, 10, -3 }, { -6825, 10, -4 }, { -24177, 10, -4 }, { -2773, 10, -3 }, { -26452, 10, -4 }, { 30324, 10, -4 }, { 1732, 10, -3 } }, z { { 11252, 10, -4 }, { 8686, 10, -4 }, { 2765, 10, -4 }, { 874, 10, -4 }, { -663, 10, -3 }, { -5363, 10, -4 }, { -6278, 10, -4 }, { 14862, 10, -4 }, { 2187, 10, -4 }, { 9994, 10, -4 }, { 11903, 10, -4 }, { -501, 10, -4 }, { 8214, 10, -4 }, { -4118, 10, -4 }, { -396, 10, -4 }, { -5848, 10, -4 }, { -6476, 10, -4 }, { -1498, 10, -4 }, { 2004, 10, -4 }, { -5162, 10, -4 }, { -8897, 10, -4 }, { -8528, 10, -4 }, { -1046, 10, -4 }, { -5505, 10, -4 }, { -6496, 10, -4 }, { -10191, 10, -4 }, { -11037, 10, -4 }, { -16793, 10, -4 }, { -3099, 10, -4 }, { 11619, 10, -4 }, { 25741, 10, -4 }, { 2991, 10, -4 }, { 2014, 10, -3 }, { 18106, 10, -4 }, { 87, 10, -3 }, { -9345, 10, -4 }, { -338, 10, -4 }, { 6189, 10, -4 }, { -695, 10, -3 }, { -13148, 10, -4 }, { -15689, 10, -4 }, { 76, 10, -3 }, { -12825, 10, -4 }, { 819, 10, -4 }, { -887, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041AEDBE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 683624, 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 { 40597, 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 { "10 15 13118286975080778743", "10462674 296 17046825803408630279", "10595046 47 18272091590865607305", "10835480 77 18408604798702706928", "11089746 13 18259984898613376984", "11719270 70 17274822415517280926", "11991303 11 17203039794207400143", "12236239 1 18410008840860222655", "13533116 47 18271807895892211338", "13668630 136 16988572286198885182", "13690498 29 18128807720619588543", "13782708 43 15123787366671283133", "13862211 1 13542469747941050796", "14251752 14 18130784538871783031", "14251764 18 11241973681164246849", "14528608 73 18334292071850756347", "14681490 219 18408321064362663180", "14933364 13 18411139138813641485", "15183329 4 18343585118332437523", "15348495 7 8718820990117611879", "15716309 27 9223227447450850865", "1577012 14 18114454592592570875", "17780758 139 8862948277970947631", "18222031 100 15123791777797959866", "18681886 176 18272081747132952353", "20157964 124 18413111658626655158", "20281389 69 17167856452821228949", "21150785 3 18202001053199816383", "21267235 1 10880001263677322208", "21298829 104 17967813821670641293", "221357 26 18411700963691697272", "23081809 10 17489595528071346635", "23198884 109 18410011023188782279", "23536379 177 18343302552624035111", "23559900 14 18201710791500922217", "24771293 8 17968377961324664156", "255183 451 18055360129152066086", "2767999 5 17386001788833575181", "29717793 49 18343303626397637442", "3004659 81 18271521996672177930", "335352 9 18410864253319082998", "3633792 109 18342745074807173570", "4073 2 18186806923580646106", "4340502 62 12685090380574907208", "5385378 56 16805598136219389810", "543368 44 18113333116512754977", "5758199 1 17749389277975260721", "59682541 52 18341057328832847022", "9831232 110 8718286658038420624" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48869, 10, -2 }, { 2175, 10, -2 }, { 222, 10, -2 }, { 108, 10, -2 }, { 1159, 10, -2 }, { 25, 10, -2 }, { 2, 10, -1 }, { -577, 10, -2 }, { -745, 10, -2 }, { -127, 10, -2 }, { -3, 10, -1 }, { 15, 10, -2 }, { 3, 10, -1 }, { -31, 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 { 1045928, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2672, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 38, 155, 26, 61, 164, 50, 191, 145, 133, 170, 157, 30, 175, 146, 88, 106, 90, 92, 193, 66, 131, 68, 33, 45, 174, 127, 111, 130, 114, 100, 31, 76, 119, 159, 117, 173, 182, 160, 87, 40, 123, 144, 21, 163, 80, 141, 54, 27, 63, 138, 93, 179, 139, 35, 23, 55, 129, 36, 99, 51, 71, 15, 153, 187, 77, 60, 34, 82, 128, 70, 115, 165, 110, 169, 176, 10, 83, 112, 195, 6, 49, 85, 108, 2, 149, 69, 192, 12, 53, 52, 152, 32, 166, 81, 57, 185, 7, 97, 46, 42, 126, 118, 102, 73, 29, 186, 17, 178, 89, 137, 116, 134, 180, 20, 22, 121, 56, 125, 124, 172, 59, 136, 37, 183, 9, 140, 109, 181, 48, 190, 98, 107, 67, 167, 158, 105, 113, 13, 84, 177, 47, 44, 8, 188, 189, 101, 16, 96, 194, 91, 120, 162, 43, 19, 161, 171, 75, 3, 64, 78, 94, 148, 196, 25, 154, 62, 142, 5, 150, 103, 28, 24, 11, 18, 122, 4, 65, 79, 151, 58, 104, 72, 156, 135, 95, 14, 143, 86, 41, 39, 132, 147, 74, 184, 168 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.33", "11 -0.29", "12 0.34", "13 0.57", "14 0.07", "15 0.12", "16 -0.14", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.15", "24 0.48", "25 -0.15", "3 -0.55", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "44 0.15", "45 0.15", "5 -0.56", "6 0.27", "7 0.14", "8 0.41", "9 -0.17" } }, { 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 { 58, 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 { "8", "1 1 acceptor", "1 2 cation", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 15 16 19 21 23 25 rings", "6 2 6 7 8 9 11 rings", "6 4 12 14 17 18 20 rings" } } }, count { heavy-atom 25, 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 3 } } }