PC-Compounds ::= { { id { id cid 57161581 }, 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 }, element { o, o, o, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 5, 12, 18, 40, 18, 5, 6, 19, 20, 8, 21, 7, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 34, 35, 13, 14, 15, 36, 16, 37, 17, 38, 17, 39, 18 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 4, bottom 8, below 21, 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 }, conformers { { x { { 6216, 10, -4 }, { -52588, 10, -4 }, { -47271, 10, -4 }, { 2188, 10, -3 }, { 13474, 10, -4 }, { 31972, 10, -4 }, { 39384, 10, -4 }, { 21864, 10, -4 }, { 49816, 10, -4 }, { 13299, 10, -4 }, { 5701, 10, -3 }, { -603, 10, -3 }, { -8499, 10, -4 }, { -1604, 10, -3 }, { -20977, 10, -4 }, { -28518, 10, -4 }, { -30988, 10, -4 }, { -44002, 10, -4 }, { 15127, 10, -4 }, { 27192, 10, -4 }, { 6674, 10, -4 }, { 26848, 10, -4 }, { 39313, 10, -4 }, { 44336, 10, -4 }, { 32107, 10, -4 }, { 27395, 10, -4 }, { 29192, 10, -4 }, { 57237, 10, -4 }, { 44947, 10, -4 }, { 5634, 10, -4 }, { 19549, 10, -4 }, { 8341, 10, -4 }, { 49929, 10, -4 }, { 6433, 10, -3 }, { 62309, 10, -4 }, { -733, 10, -4 }, { -14362, 10, -4 }, { -22699, 10, -4 }, { -36038, 10, -4 }, { -61333, 10, -4 } }, y { { -1194, 10, -3 }, { 3158, 10, -4 }, { 22934, 10, -4 }, { -4358, 10, -4 }, { -16059, 10, -4 }, { 1276, 10, -4 }, { 13356, 10, -4 }, { -28385, 10, -4 }, { 19234, 10, -4 }, { -39781, 10, -4 }, { 31396, 10, -4 }, { -6222, 10, -4 }, { 6809, 10, -4 }, { -13421, 10, -4 }, { 12639, 10, -4 }, { -759, 10, -3 }, { 544, 10, -3 }, { 11514, 10, -4 }, { 3754, 10, -4 }, { -7565, 10, -4 }, { -19061, 10, -4 }, { 4269, 10, -4 }, { -6395, 10, -4 }, { 10426, 10, -4 }, { 21149, 10, -4 }, { -31795, 10, -4 }, { -2594, 10, -3 }, { 11542, 10, -4 }, { 22057, 10, -4 }, { -42688, 10, -4 }, { -48543, 10, -4 }, { -37014, 10, -4 }, { 39447, 10, -4 }, { 35161, 10, -4 }, { 28865, 10, -4 }, { 12464, 10, -4 }, { -2365, 10, -3 }, { 22803, 10, -4 }, { -13566, 10, -4 }, { 7349, 10, -4 } }, z { { -7003, 10, -4 }, { 8301, 10, -4 }, { -1564, 10, -4 }, { 9877, 10, -4 }, { 4555, 10, -4 }, { -208, 10, -4 }, { 5601, 10, -4 }, { 1043, 10, -4 }, { -3926, 10, -4 }, { -4351, 10, -4 }, { 1698, 10, -4 }, { -4843, 10, -4 }, { -9166, 10, -4 }, { 168, 10, -3 }, { -6965, 10, -4 }, { 3879, 10, -4 }, { -444, 10, -4 }, { 1836, 10, -4 }, { 1288, 10, -3 }, { 18924, 10, -4 }, { 12636, 10, -4 }, { -9422, 10, -4 }, { -2893, 10, -4 }, { 14942, 10, -4 }, { 8185, 10, -4 }, { 9867, 10, -4 }, { -6723, 10, -4 }, { -6374, 10, -4 }, { -13338, 10, -4 }, { 2902, 10, -4 }, { -6357, 10, -4 }, { -13707, 10, -4 }, { 3895, 10, -4 }, { -5515, 10, -4 }, { 10935, 10, -4 }, { -14243, 10, -4 }, { 4938, 10, -4 }, { -10409, 10, -4 }, { 8954, 10, -4 }, { 9788, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0368376D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 410419, 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 { 40654, 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 { "10493431 412 18337109080987230588", "10681291 71 18409731798469317420", "12363563 72 8934731040929931512", "12390115 104 18269005339452784104", "12788726 201 17836625793655558486", "13675066 3 17969793982145623387", "13955234 65 18265057937911339570", "14123255 52 18339077189863387620", "14251764 38 18050279267927873181", "14251764 75 18341904012425640624", "14341114 328 16733267953824804360", "14774955 27 18409440375994941085", "14790565 3 18337676441925273628", "15342168 16 18411132528500237877", "17834072 32 18338515369592321444", "18222031 100 10953733375269615072", "18785283 64 18336824183296235386", "19784866 170 18334298677452454596", "19784866 34 18341610443015559808", "20621476 66 18265052621670416936", "21756936 100 18196927984660632940", "23559900 14 18193837029245952655", "2916195 48 18057038224028767296", "293599 30 18340488975731491288", "31174 14 18120088381871237158", "449060 50 18408604738741599529", "5104073 3 18116441354042775017", "621550 34 18187925036674273183", "633830 44 18342735226447157798", "6442390 28 18338520845411899214", "7364860 26 18267303136534247030", "76465 3 8935003672162843264", "77188 2 17690843359457678398", "7808743 9 18266174122992178344" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 1093, 10, -2 }, { 37, 10, -1 }, { 86, 10, -2 }, { 218, 10, -2 }, { 262, 10, -2 }, { -1, 10, -2 }, { -1278, 10, -2 }, { -156, 10, -2 }, { 405, 10, -2 }, { 39, 10, -2 }, { -1, 10, -2 }, { 1, 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 { 704649, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2092, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 192, 158, 3, 191, 27, 81, 197, 30, 184, 183, 165, 208, 77, 73, 157, 118, 132, 71, 120, 190, 109, 5, 121, 207, 128, 111, 209, 64, 130, 164, 114, 201, 163, 179, 84, 153, 182, 172, 52, 185, 110, 180, 63, 75, 94, 83, 177, 45, 146, 205, 136, 210, 125, 152, 193, 161, 176, 38, 154, 217, 206, 113, 145, 97, 34, 186, 173, 212, 101, 31, 141, 211, 7, 104, 170, 112, 216, 137, 54, 189, 50, 68, 115, 8, 143, 203, 160, 62, 102, 40, 25, 144, 47, 33, 49, 108, 46, 60, 20, 168, 79, 162, 215, 199, 116, 9, 196, 174, 89, 214, 43, 126, 119, 155, 148, 135, 78, 18, 124, 57, 70, 103, 42, 11, 48, 149, 194, 2, 32, 117, 200, 134, 195, 204, 65, 17, 138, 41, 23, 106, 166, 58, 156, 187, 55, 93, 56, 59, 44, 139, 175, 35, 159, 107, 198, 92, 213, 66, 6, 24, 178, 167, 85, 95, 39, 88, 181, 140, 61, 105, 171, 74, 19, 142, 51, 90, 127, 13, 29, 4, 80, 188, 67, 87, 98, 151, 202, 99, 82, 123, 15, 22, 96, 37, 147, 69, 12, 91, 133, 16, 150, 100, 169, 129, 53, 26, 14, 28, 131, 10, 76, 72, 36, 21, 86, 218, 122 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.36", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 0.63", "2 -0.65", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.5", "5 0.28" } }, { 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 { "8", "1 1 acceptor", "1 10 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 18 anion", "4 4 6 7 9 hydrophobe", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 18, 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 } } }