PC-Compound ::= { id { id cid 51865779 }, 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 }, element { s, o, 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, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 24, 17, 28, 31, 30, 32, 8, 9, 10, 33, 11, 17, 47, 22, 24, 11, 12, 34, 14, 37, 38, 13, 35, 36, 39, 40, 15, 16, 41, 42, 46, 43, 44, 45, 18, 48, 19, 49, 21, 20, 50, 20, 51, 52, 22, 53, 54, 23, 55, 25, 26, 27, 28, 56, 29, 57, 30, 30, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 11, below 34, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -25111, 10, -4 }, { 24676, 10, -4 }, { -38054, 10, -4 }, { -61731, 10, -4 }, { 20814, 10, -4 }, { 19289, 10, -4 }, { -1494, 10, -3 }, { 29534, 10, -4 }, { 28547, 10, -4 }, { 13196, 10, -4 }, { 31166, 10, -4 }, { 4283, 10, -3 }, { 501, 10, -3 }, { 19054, 10, -4 }, { 44047, 10, -4 }, { 53877, 10, -4 }, { 17004, 10, -4 }, { 5631, 10, -3 }, { 66139, 10, -4 }, { 67356, 10, -4 }, { 3773, 10, -4 }, { -7677, 10, -4 }, { -11699, 10, -4 }, { -24385, 10, -4 }, { -33998, 10, -4 }, { -31406, 10, -4 }, { -45881, 10, -4 }, { -40695, 10, -4 }, { -55171, 10, -4 }, { -52578, 10, -4 }, { -25682, 10, -4 }, { -73615, 10, -4 }, { 13752, 10, -4 }, { 24496, 10, -4 }, { 6183, 10, -4 }, { 20112, 10, -4 }, { 3327, 10, -3 }, { 36035, 10, -4 }, { 3355, 10, -3 }, { 39281, 10, -4 }, { -3138, 10, -4 }, { 452, 10, -4 }, { 24104, 10, -4 }, { 10117, 10, -4 }, { 1601, 10, -3 }, { 10784, 10, -4 }, { 12302, 10, -4 }, { 35569, 10, -4 }, { 53345, 10, -4 }, { 57263, 10, -4 }, { 74736, 10, -4 }, { 76903, 10, -4 }, { 1404, 10, -4 }, { 5013, 10, -4 }, { -7555, 10, -4 }, { -22013, 10, -4 }, { -48624, 10, -4 }, { -64206, 10, -4 }, { -25193, 10, -4 }, { -1711, 10, -3 }, { -25241, 10, -4 }, { -79739, 10, -4 }, { -79525, 10, -4 }, { -7143, 10, -3 } }, y { { 30788, 10, -4 }, { 34478, 10, -4 }, { -25964, 10, -4 }, { -22946, 10, -4 }, { -12092, 10, -4 }, { 16751, 10, -4 }, { 20047, 10, -4 }, { -742, 10, -4 }, { -22349, 10, -4 }, { -18249, 10, -4 }, { 8967, 10, -4 }, { -5457, 10, -4 }, { -7547, 10, -4 }, { -33029, 10, -4 }, { -8812, 10, -4 }, { -6455, 10, -4 }, { 29032, 10, -4 }, { -13165, 10, -4 }, { -1081, 10, -3 }, { -14165, 10, -4 }, { 35058, 10, -4 }, { 31457, 10, -4 }, { 38591, 10, -4 }, { 18698, 10, -4 }, { 7932, 10, -4 }, { -398, 10, -3 }, { 9446, 10, -4 }, { -1438, 10, -3 }, { -952, 10, -4 }, { -12866, 10, -4 }, { -26702, 10, -4 }, { -20585, 10, -4 }, { -8155, 10, -4 }, { 4932, 10, -4 }, { -2552, 10, -3 }, { -23334, 10, -4 }, { -17433, 10, -4 }, { -27062, 10, -4 }, { 4035, 10, -4 }, { 16072, 10, -4 }, { -12282, 10, -4 }, { -573, 10, -4 }, { -39134, 10, -4 }, { -28755, 10, -4 }, { -39929, 10, -4 }, { -1936, 10, -4 }, { 12924, 10, -4 }, { -8014, 10, -4 }, { -4061, 10, -4 }, { -15761, 10, -4 }, { -11616, 10, -4 }, { -17558, 10, -4 }, { 31983, 10, -4 }, { 45953, 10, -4 }, { 47709, 10, -4 }, { -471, 10, -3 }, { 18542, 10, -4 }, { 943, 10, -4 }, { -19331, 10, -4 }, { -26041, 10, -4 }, { -36586, 10, -4 }, { -29634, 10, -4 }, { -12401, 10, -4 }, { -19076, 10, -4 } }, z { { 14154, 10, -4 }, { -1122, 10, -4 }, { -10698, 10, -4 }, { 3546, 10, -4 }, { -5571, 10, -4 }, { -15119, 10, -4 }, { -7045, 10, -4 }, { -1013, 10, -4 }, { -13356, 10, -4 }, { 5817, 10, -4 }, { -12754, 10, -4 }, { 444, 10, -3 }, { 127, 10, -2 }, { -18329, 10, -4 }, { 17923, 10, -4 }, { -402, 10, -3 }, { -9017, 10, -4 }, { 22948, 10, -4 }, { 1004, 10, -4 }, { 14488, 10, -4 }, { -13339, 10, -4 }, { -4246, 10, -4 }, { 685, 10, -3 }, { 1996, 10, -4 }, { 2374, 10, -4 }, { -4405, 10, -4 }, { 9521, 10, -4 }, { -4036, 10, -4 }, { 9887, 10, -4 }, { 3109, 10, -4 }, { -17759, 10, -4 }, { 11073, 10, -4 }, { -11948, 10, -4 }, { 6845, 10, -4 }, { 1655, 10, -4 }, { 12591, 10, -4 }, { -21895, 10, -4 }, { -6925, 10, -4 }, { -22226, 10, -4 }, { -10723, 10, -4 }, { 18301, 10, -4 }, { 5619, 10, -4 }, { -25899, 10, -4 }, { -22995, 10, -4 }, { -10399, 10, -4 }, { 20105, 10, -4 }, { -21422, 10, -4 }, { 24667, 10, -4 }, { -14592, 10, -4 }, { 3345, 10, -3 }, { -5585, 10, -4 }, { 184, 10, -2 }, { -23596, 10, -4 }, { -13634, 10, -4 }, { 10912, 10, -4 }, { -9787, 10, -4 }, { 14777, 10, -4 }, { 15581, 10, -4 }, { -25846, 10, -4 }, { -10973, 10, -4 }, { -22453, 10, -4 }, { 10345, 10, -4 }, { 6823, 10, -4 }, { 217, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031768B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 995618, 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 { 50752, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10622 236 18272652341801554533", "10815517 723 18260559896351374150", "10939801 23 18337108944112669116", "12107698 1 18343019982551951067", "12166972 35 17346597460873272030", "12422481 6 18187088377435675230", "128238 76 18341333375245013508", "13560911 43 18059858324618021704", "14068700 675 18413389838804852584", "14117953 113 18337112362589840477", "14395042 24 18335688465695411729", "14429380 30 18272929418762837642", "14705955 166 16515954978210689449", "15001296 14 18193553364041168997", "15927050 60 17470723312808094325", "17349148 13 17632010948706905818", "17686467 74 18341621395878536464", "19841028 212 18199185097375465043", "20028762 73 18411697694968539858", "20764821 26 16391277660833159037", "20775530 9 18340218409517953769", "208703 8 18272090491407039035", "21796203 349 18053347025285146001", "25019877 29 17022621949313962479", "339767 52 18339085985698213573", "439807 62 17917989456710518843", "4461854 278 18187354394472465478", "463206 1 18265889156074907709", "469060 322 18270671094878454048", "613672 6 18336835306786668541", "9896288 288 18119245309797644793" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62984, 10, -2 }, { 1583, 10, -2 }, { 476, 10, -2 }, { 176, 10, -2 }, { 31, 10, -2 }, { 357, 10, -2 }, { -15, 10, -2 }, { -1338, 10, -2 }, { -766, 10, -2 }, { 288, 10, -2 }, { 148, 10, -2 }, { -147, 10, -2 }, { -57, 10, -2 }, { -138, 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 { 1310072, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3624, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 159, 60, 84, 23, 10, 130, 137, 4, 135, 161, 6, 129, 115, 151, 74, 94, 117, 27, 118, 52, 15, 116, 160, 104, 127, 70, 156, 55, 121, 8, 155, 77, 122, 105, 21, 5, 26, 132, 120, 71, 7, 41, 76, 66, 97, 11, 75, 149, 22, 112, 154, 63, 95, 110, 72, 158, 51, 67, 109, 123, 108, 14, 111, 35, 141, 128, 140, 102, 82, 64, 146, 47, 134, 98, 100, 20, 34, 32, 17, 44, 96, 69, 89, 3, 114, 48, 107, 68, 88, 113, 73, 18, 81, 78, 126, 83, 125, 101, 45, 59, 43, 31, 53, 54, 42, 16, 91, 49, 124, 131, 144, 61, 150, 148, 58, 119, 86, 30, 90, 62, 87, 56, 142, 143, 138, 28, 145, 50, 57, 12, 103, 133, 29, 25, 92, 39, 33, 99, 13, 79, 2, 153, 37, 147, 36, 38, 157, 85, 93, 24, 80, 19, 106, 46, 152, 65, 9, 136, 139 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.08", "10 0.5", "11 0.3", "12 -0.14", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.24", "22 0.05", "23 -0.11", "24 0.33", "25 0.05", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 0.08", "31 0.28", "32 0.28", "33 0.45", "4 -0.36", "47 0.37", "48 0.15", "49 0.15", "5 -0.96", "50 0.15", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.73", "7 -0.57", "8 0.65", "9 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 12, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 1 7 22 23 24 rings", "6 12 15 16 18 19 20 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 32, 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 2 } }