PC-Compounds ::= { { id { id cid 3428267 }, 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 }, element { o, o, o, o, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 10, 24, 18, 21, 12, 20, 8, 12, 35, 13, 20, 41, 8, 9, 31, 32, 33, 34, 10, 11, 14, 15, 36, 13, 17, 16, 37, 16, 38, 39, 18, 40, 19, 23, 42, 22, 23, 25, 26, 27, 43, 44, 45, 46, 47, 48, 49, 28, 50, 29, 51, 30, 52, 30, 53, 54 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, double, single, single, single, single } }, stereo { planar { left 13, ltop 6, lbottom 12, right 17, rtop 18, rbottom 40, parity any, type planar } }, 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 }, conformers { { x { { -19689, 10, -4 }, { 37307, 10, -4 }, { -1881, 10, -4 }, { -1, 10, 0 }, { -9139, 10, -4 }, { 11697, 10, -4 }, { -32467, 10, -4 }, { -21487, 10, -4 }, { -36155, 10, -4 }, { -29582, 10, -4 }, { -46262, 10, -4 }, { -255, 10, -4 }, { 12005, 10, -4 }, { -33115, 10, -4 }, { -49795, 10, -4 }, { -43223, 10, -4 }, { 22574, 10, -4 }, { 34997, 10, -4 }, { 46019, 10, -4 }, { 653, 10, -4 }, { 49941, 10, -4 }, { 2121, 10, -4 }, { 55725, 10, -4 }, { -13509, 10, -4 }, { 54668, 10, -4 }, { -5277, 10, -4 }, { 10893, 10, -4 }, { -3901, 10, -4 }, { 12268, 10, -4 }, { 487, 10, -3 }, { -41381, 10, -4 }, { -29411, 10, -4 }, { -19244, 10, -4 }, { -24772, 10, -4 }, { -6608, 10, -4 }, { -51446, 10, -4 }, { -28444, 10, -4 }, { -57656, 10, -4 }, { -45971, 10, -4 }, { 21819, 10, -4 }, { 20213, 10, -4 }, { 47031, 10, -4 }, { 65687, 10, -4 }, { -8298, 10, -4 }, { -20631, 10, -4 }, { -5888, 10, -4 }, { 54831, 10, -4 }, { 4808, 10, -3 }, { 64787, 10, -4 }, { -12135, 10, -4 }, { 16582, 10, -4 }, { -9658, 10, -4 }, { 19038, 10, -4 }, { 5928, 10, -4 } }, y { { -992, 10, -3 }, { -3423, 10, -4 }, { -22326, 10, -4 }, { 3454, 10, -4 }, { -24569, 10, -4 }, { -179, 10, -4 }, { -28536, 10, -4 }, { -3143, 10, -3 }, { -1392, 10, -3 }, { -5318, 10, -4 }, { -9037, 10, -4 }, { -20541, 10, -4 }, { -13751, 10, -4 }, { 8167, 10, -4 }, { 4447, 10, -4 }, { 13049, 10, -4 }, { -21568, 10, -4 }, { -16679, 10, -4 }, { -24073, 10, -4 }, { 7618, 10, -4 }, { -2344, 10, -4 }, { 22155, 10, -4 }, { -14764, 10, -4 }, { -437, 10, -4 }, { 11276, 10, -4 }, { 31407, 10, -4 }, { 2655, 10, -3 }, { 45052, 10, -4 }, { 40195, 10, -4 }, { 49446, 10, -4 }, { -34413, 10, -4 }, { -32073, 10, -4 }, { -42151, 10, -4 }, { -28655, 10, -4 }, { -23344, 10, -4 }, { -15625, 10, -4 }, { 15438, 10, -4 }, { 8252, 10, -4 }, { 2355, 10, -3 }, { -32304, 10, -4 }, { 4213, 10, -4 }, { -34828, 10, -4 }, { -16875, 10, -4 }, { 7382, 10, -4 }, { 3663, 10, -4 }, { -5816, 10, -4 }, { 17277, 10, -4 }, { 16199, 10, -4 }, { 11162, 10, -4 }, { 28179, 10, -4 }, { 19696, 10, -4 }, { 52257, 10, -4 }, { 43617, 10, -4 }, { 60069, 10, -4 } }, z { { 2137, 10, -3 }, { 1963, 10, -4 }, { -25318, 10, -4 }, { -13777, 10, -4 }, { -3441, 10, -4 }, { -6242, 10, -4 }, { 372, 10, -3 }, { -6485, 10, -4 }, { 4413, 10, -4 }, { 13209, 10, -4 }, { -3868, 10, -4 }, { -13265, 10, -4 }, { -792, 10, -3 }, { 13721, 10, -4 }, { -3353, 10, -4 }, { 5441, 10, -4 }, { -5048, 10, -4 }, { 5, 10, -3 }, { 3658, 10, -4 }, { -9292, 10, -4 }, { 6842, 10, -4 }, { -6579, 10, -4 }, { 8067, 10, -4 }, { 30044, 10, -4 }, { 9694, 10, -4 }, { -13945, 10, -4 }, { 3337, 10, -4 }, { -11397, 10, -4 }, { 5885, 10, -4 }, { -1482, 10, -4 }, { 1174, 10, -4 }, { 1365, 10, -3 }, { -6579, 10, -4 }, { -16567, 10, -4 }, { 6326, 10, -4 }, { -10784, 10, -4 }, { 20273, 10, -4 }, { -981, 10, -3 }, { 5821, 10, -4 }, { -6656, 10, -4 }, { -2915, 10, -4 }, { 3202, 10, -4 }, { 11682, 10, -4 }, { 24417, 10, -4 }, { 37284, 10, -4 }, { 35779, 10, -4 }, { 544, 10, -4 }, { 16915, 10, -4 }, { 13862, 10, -4 }, { -21733, 10, -4 }, { 9549, 10, -4 }, { -17134, 10, -4 }, { 13658, 10, -4 }, { 514, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00344FAB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 813832, 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 { 45674, 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 18120921820248626070", "10675989 125 16603485638615246773", "10930396 42 18119217676668737272", "11646440 116 18042423347751983505", "12107698 1 18188769436779022418", "12160290 23 17467945989380775765", "12166972 35 18200306744990507303", "12788726 201 18042683897494995082", "13965767 371 17623321293321946403", "14784336 7 16039690809238852214", "14790565 3 17759808443919683892", "15463212 79 16972239345616174857", "17492 89 18047753986224271347", "17980427 23 18060144241128694359", "20600515 1 18271819990219144207", "20739085 24 17974559505869234364", "21033648 29 17703780431696193067", "2132832 1 17984685977653668223", "23559900 14 18338789148050610185", "3380486 145 18336273383177040441", "3493558 16 18059861678971650152", "392239 28 18337106740361578986", "4409770 3 18044646508359832837", "469060 322 17985798519953283038", "6004065 56 18340759369972140517", "653340 110 17978511936010430105", "7226269 152 17822295613306305721", "81228 2 17540568741190893885", "9777508 108 17762902061232729980", "9981440 41 17549516545632568066" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58395, 10, -2 }, { 973, 10, -2 }, { 549, 10, -2 }, { 178, 10, -2 }, { 703, 10, -2 }, { 715, 10, -2 }, { 61, 10, -2 }, { -542, 10, -2 }, { 373, 10, -2 }, { 62, 10, -2 }, { -167, 10, -2 }, { -86, 10, -2 }, { -26, 10, -2 }, { 18, 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 { 1253996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3202, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 145, 23, 48, 126, 197, 142, 194, 114, 206, 210, 104, 17, 45, 153, 138, 222, 123, 125, 181, 66, 62, 137, 118, 82, 188, 37, 220, 154, 106, 56, 183, 211, 33, 122, 172, 54, 144, 121, 216, 169, 167, 28, 92, 78, 207, 102, 57, 135, 88, 150, 160, 85, 141, 187, 196, 178, 58, 140, 112, 115, 61, 16, 186, 200, 60, 117, 136, 165, 218, 195, 164, 212, 19, 113, 71, 52, 223, 13, 90, 47, 64, 129, 175, 162, 193, 184, 143, 182, 72, 76, 43, 25, 151, 63, 201, 29, 170, 55, 34, 119, 166, 180, 42, 158, 91, 208, 38, 148, 81, 192, 74, 149, 67, 176, 214, 68, 152, 174, 69, 12, 225, 70, 75, 190, 179, 124, 221, 51, 96, 120, 128, 227, 156, 173, 24, 44, 217, 77, 157, 199, 59, 198, 202, 130, 219, 226, 159, 80, 213, 147, 73, 101, 53, 15, 31, 168, 50, 155, 127, 10, 2, 204, 27, 107, 215, 205, 103, 132, 191, 9, 94, 133, 189, 14, 97, 30, 131, 79, 8, 99, 40, 89, 95, 98, 41, 93, 46, 3, 177, 209, 111, 49, 65, 5, 36, 109, 100, 18, 134, 26, 11, 7, 6, 87, 110, 171, 32, 22, 84, 224, 21, 108, 139, 146, 203, 35, 20, 185, 105, 83, 86, 163, 39, 4, 161, 116 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.36", "10 0.08", "11 -0.15", "12 0.62", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.11", "18 0.09", "19 -0.15", "2 -0.28", "20 0.54", "21 -0.04", "22 0.09", "23 -0.15", "24 0.28", "25 0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.54", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 2 18 19 21 23 rings", "6 22 26 27 28 29 30 rings", "6 9 10 11 14 15 16 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }