PC-Compounds ::= { { id { id cid 68225767 }, 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 { f, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 24, 24, 25, 26, 27, 28, 30, 30, 30, 31 }, aid2 { 27, 23, 14, 15, 16, 12, 15, 13, 22, 36, 23, 30, 42, 25, 28, 22, 31, 26, 47, 48, 29, 31, 29, 50, 51, 13, 14, 18, 32, 17, 19, 20, 23, 24, 25, 33, 34, 35, 21, 37, 21, 38, 39, 26, 27, 40, 41, 29, 28, 43, 44, 45, 46, 49 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 18, bottom 12, below 32, parity counterclockwise, 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 { { 39237, 10, -4 }, { 34952, 10, -4 }, { 1225, 10, -3 }, { -7663, 10, -4 }, { -27184, 10, -4 }, { 44832, 10, -4 }, { 19337, 10, -4 }, { -2804, 10, -3 }, { -53868, 10, -4 }, { -48541, 10, -4 }, { -6786, 10, -3 }, { -4142, 10, -4 }, { -13123, 10, -4 }, { 8045, 10, -4 }, { 2263, 10, -4 }, { 23925, 10, -4 }, { 1506, 10, -3 }, { -10472, 10, -4 }, { 4274, 10, -4 }, { 25691, 10, -4 }, { 15476, 10, -4 }, { -34376, 10, -4 }, { 34994, 10, -4 }, { 23992, 10, -4 }, { 13103, 10, -4 }, { -47595, 10, -4 }, { 30599, 10, -4 }, { 27945, 10, -4 }, { -5425, 10, -3 }, { 56742, 10, -4 }, { -35605, 10, -4 }, { -11633, 10, -4 }, { -11878, 10, -4 }, { -212, 10, -4 }, { -17327, 10, -4 }, { -30327, 10, -4 }, { -3268, 10, -4 }, { 34462, 10, -4 }, { 17176, 10, -4 }, { 25912, 10, -4 }, { 6263, 10, -4 }, { 43862, 10, -4 }, { 32841, 10, -4 }, { 55576, 10, -4 }, { 58584, 10, -4 }, { 65117, 10, -4 }, { -63714, 10, -4 }, { -49091, 10, -4 }, { -30765, 10, -4 }, { -70898, 10, -4 }, { -7244, 10, -3 } }, y { { 34084, 10, -4 }, { -7939, 10, -4 }, { -1447, 10, -3 }, { -15848, 10, -4 }, { 4014, 10, -4 }, { -8617, 10, -4 }, { 27957, 10, -4 }, { 9077, 10, -4 }, { -3929, 10, -4 }, { 5864, 10, -4 }, { -2405, 10, -4 }, { -2724, 10, -4 }, { 796, 10, -3 }, { -1589, 10, -4 }, { -22799, 10, -4 }, { -19269, 10, -4 }, { 10535, 10, -4 }, { 12585, 10, -4 }, { -36857, 10, -4 }, { -32579, 10, -4 }, { -41537, 10, -4 }, { 4619, 10, -4 }, { -11396, 10, -4 }, { 16475, 10, -4 }, { 16616, 10, -4 }, { 661, 10, -4 }, { 28148, 10, -4 }, { 33442, 10, -4 }, { 1506, 10, -4 }, { -1022, 10, -4 }, { 9437, 10, -4 }, { 16921, 10, -4 }, { 4336, 10, -4 }, { 16239, 10, -4 }, { 20646, 10, -4 }, { -2605, 10, -4 }, { -43645, 10, -4 }, { -37067, 10, -4 }, { -52206, 10, -4 }, { 12127, 10, -4 }, { 12481, 10, -4 }, { -12139, 10, -4 }, { 42532, 10, -4 }, { 4475, 10, -4 }, { 5946, 10, -4 }, { -7992, 10, -4 }, { -6213, 10, -4 }, { -3627, 10, -4 }, { 12976, 10, -4 }, { -9944, 10, -4 }, { -1539, 10, -4 } }, z { { 14047, 10, -4 }, { -21633, 10, -4 }, { 1785, 10, -4 }, { 12015, 10, -4 }, { 14088, 10, -4 }, { -523, 10, -4 }, { -15659, 10, -4 }, { -8661, 10, -4 }, { 14266, 10, -4 }, { -20913, 10, -4 }, { -9992, 10, -4 }, { 10316, 10, -4 }, { 15023, 10, -4 }, { 406, 10, -3 }, { 6852, 10, -4 }, { -4263, 10, -4 }, { 55, 10, -3 }, { 29508, 10, -4 }, { 5697, 10, -4 }, { -5284, 10, -4 }, { -104, 10, -4 }, { 2385, 10, -4 }, { -9836, 10, -4 }, { 9399, 10, -4 }, { -11747, 10, -4 }, { 2569, 10, -4 }, { 5733, 10, -4 }, { -6794, 10, -4 }, { -9491, 10, -4 }, { -3598, 10, -4 }, { -19796, 10, -4 }, { 8853, 10, -4 }, { 36589, 10, -4 }, { 30638, 10, -4 }, { 32342, 10, -4 }, { 21102, 10, -4 }, { 9519, 10, -4 }, { -9828, 10, -4 }, { -1068, 10, -4 }, { 19174, 10, -4 }, { -19104, 10, -4 }, { 8958, 10, -4 }, { -10127, 10, -4 }, { -12968, 10, -4 }, { 4613, 10, -4 }, { -4412, 10, -4 }, { 14163, 10, -4 }, { 2316, 10, -3 }, { -28815, 10, -4 }, { -3959, 10, -4 }, { -18988, 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 "04110AE700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1041405, 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 { 76396, 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 { "10764073 3 15726369104988999328", "11578080 2 17970917884956088228", "12035758 1 18335409193562007248", "12788726 201 16677239778840890683", "13140716 1 18196396890142231506", "13402501 40 17894912905901930412", "13583140 156 17603877722885319218", "13911987 19 18189076255962043150", "14739800 52 14924515272151075876", "15238133 3 15647324269228423492", "17349148 13 18272090483069942000", "17909252 39 18263639585222967221", "19319366 153 18200583800467002143", "20642791 105 17835513100556054992", "22182313 1 18190478231586538355", "23557571 272 17168441415135988435", "23559900 14 18335987540223949017", "23598288 3 17344069559719998961", "238 59 18261117348208105167", "25222932 49 16339153564441217247", "350125 39 18121240893696002874", "46194498 28 18187362113128965783", "484989 97 18268719491862308362", "495365 180 18410857711065792216", "6287921 2 18260275170057390349", "6669772 16 18340763849105837902", "70251023 43 17764880091347107102" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57999, 10, -2 }, { 1092, 10, -2 }, { 413, 10, -2 }, { 193, 10, -2 }, { 1419, 10, -2 }, { 169, 10, -2 }, { 27, 10, -2 }, { -179, 10, -2 }, { -418, 10, -2 }, { -619, 10, -2 }, { 17, 10, -2 }, { 135, 10, -2 }, { -92, 10, -2 }, { 94, 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 { 1277724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3127, 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, 29, 32, 69, 70, 79, 106, 174, 134, 137, 24, 155, 47, 100, 195, 169, 142, 61, 116, 15, 198, 98, 105, 101, 188, 146, 52, 196, 135, 23, 133, 60, 89, 193, 120, 183, 161, 94, 82, 190, 31, 122, 126, 186, 131, 28, 172, 164, 158, 124, 42, 59, 51, 128, 68, 191, 9, 141, 123, 62, 36, 154, 78, 151, 65, 184, 197, 76, 153, 114, 166, 34, 199, 54, 73, 189, 145, 163, 160, 150, 138, 159, 156, 152, 86, 149, 118, 66, 81, 63, 192, 194, 91, 92, 7, 185, 147, 88, 4, 140, 173, 139, 178, 93, 58, 107, 71, 85, 27, 50, 108, 64, 33, 72, 103, 104, 168, 22, 21, 129, 113, 181, 25, 167, 41, 97, 18, 176, 87, 83, 95, 90, 177, 44, 96, 99, 170, 125, 180, 111, 77, 39, 43, 187, 102, 144, 48, 200, 136, 19, 30, 75, 55, 8, 148, 45, 130, 179, 127, 38, 143, 110, 12, 13, 37, 84, 20, 11, 67, 171, 16, 46, 14, 162, 80, 6, 74, 115, 49, 182, 5, 40, 165, 10, 132, 175, 26, 53, 56, 121, 17, 109, 119, 57, 157, 3, 35, 112, 117, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.19", "10 -0.62", "11 -0.9", "12 0.05", "13 0.55", "14 -0.2", "15 0.14", "16 -0.02", "17 0.05", "19 -0.11", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.41", "23 0.62", "24 -0.15", "25 0.16", "26 0.1", "27 0.19", "28 0.16", "29 0.41", "3 0.33", "30 0.3", "31 0.47", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "47 0.4", "48 0.4", "49 0.15", "5 -0.87", "50 0.4", "51 0.4", "6 -0.73", "7 -0.62", "8 -0.62", "9 -0.9" } }, { 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 { 6, 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 { "15", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 9 cation", "1 9 donor", "3 3 4 15 cation", "3 5 8 22 cation", "3 8 10 31 cation", "5 3 4 12 14 15 rings", "6 3 15 16 19 20 21 rings", "6 7 17 24 25 27 28 rings", "6 8 10 22 26 29 31 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 30 } } }