PC-Compounds ::= { { id { id cid 68647375 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 8, 14, 11, 15, 9, 25, 14, 15, 7, 8, 9, 13, 18, 19, 10, 12, 11, 20, 12, 21, 22, 23, 24, 16, 17, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 1832, 10, -3 }, { -28217, 10, -4 }, { 3645, 10, -4 }, { 17586, 10, -4 }, { -28265, 10, -4 }, { 11295, 10, -4 }, { 25525, 10, -4 }, { 8355, 10, -4 }, { 958, 10, -4 }, { -4921, 10, -4 }, { -15258, 10, -4 }, { -12318, 10, -4 }, { 29808, 10, -4 }, { 22285, 10, -4 }, { -33909, 10, -4 }, { 33244, 10, -4 }, { -48133, 10, -4 }, { 26869, 10, -4 }, { 32368, 10, -4 }, { -7221, 10, -4 }, { -20428, 10, -4 }, { 28926, 10, -4 }, { 40266, 10, -4 }, { 2378, 10, -3 }, { -4738, 10, -4 }, { 41857, 10, -4 }, { 36325, 10, -4 }, { 2961, 10, -3 }, { -48466, 10, -4 }, { -52417, 10, -4 }, { -53976, 10, -4 } }, y { { 11406, 10, -4 }, { 1364, 10, -4 }, { -32479, 10, -4 }, { 17757, 10, -4 }, { 7789, 10, -4 }, { -1063, 10, -3 }, { -14957, 10, -4 }, { 244, 10, -3 }, { -19667, 10, -4 }, { 6473, 10, -4 }, { -2564, 10, -4 }, { -15634, 10, -4 }, { -15673, 10, -4 }, { 18784, 10, -4 }, { 6625, 10, -4 }, { 28325, 10, -4 }, { 1064, 10, -3 }, { -24798, 10, -4 }, { -8341, 10, -4 }, { 16655, 10, -4 }, { -22625, 10, -4 }, { -5954, 10, -4 }, { -18843, 10, -4 }, { -22848, 10, -4 }, { -37246, 10, -4 }, { 22752, 10, -4 }, { 33949, 10, -4 }, { 35361, 10, -4 }, { 18256, 10, -4 }, { 14843, 10, -4 }, { 1873, 10, -4 } }, z { { -9739, 10, -4 }, { -7634, 10, -4 }, { 2851, 10, -4 }, { 12779, 10, -4 }, { 14875, 10, -4 }, { -3398, 10, -4 }, { -1878, 10, -4 }, { -7283, 10, -4 }, { -937, 10, -4 }, { -8705, 10, -4 }, { -6243, 10, -4 }, { -236, 10, -3 }, { 12742, 10, -4 }, { 1527, 10, -4 }, { 4079, 10, -4 }, { -2198, 10, -4 }, { 1521, 10, -4 }, { -6548, 10, -4 }, { -7312, 10, -4 }, { -11747, 10, -4 }, { -467, 10, -4 }, { 17679, 10, -4 }, { 13418, 10, -4 }, { 18402, 10, -4 }, { 411, 10, -3 }, { -5963, 10, -4 }, { 6661, 10, -4 }, { -9726, 10, -4 }, { -6308, 10, -4 }, { 10664, 10, -4 }, { -1376, 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 "041779CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 476849, 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 { 25372, 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 { "10382601 240 18114459041720221240", "12390115 104 17905060492542831644", "12644460 14 18187365420032367208", "13132413 78 18054789473129827636", "13140716 1 18334856129948275675", "13380535 21 18263931097532609926", "13464514 151 18200607993948987836", "13922767 16 18338232648752841485", "14022349 108 18261381261575121936", "14178342 30 18045778159296222220", "15775835 57 18343587369117210413", "16945 1 18264765467601787463", "17357990 137 17487918717194206707", "18186145 218 18413672409187764109", "20510252 161 17402330872288402592", "20511035 2 18188504569449471102", "20559304 39 18198067984396332725", "20671657 1 18410571825247157500", "21061003 4 18118959196393352454", "21501502 16 18339913943565470574", "21524375 3 18273215339146919525", "2255824 54 18410857629113176190", "22854114 111 18412548682787580389", "2334 1 18264204888538891807", "23558518 356 17686059800876306388", "2748010 2 18261396701476636367", "276578 36 18337114561254633108", "305870 269 18337954596548716940", "350125 39 18337398260861041535", "474 4 18413103961718323657", "495365 180 18337099086877790637", "5104073 3 18334586724678610297", "568465 68 18043548121902822547", "7364860 26 18271529701816711030", "81228 2 17687190102597204175", "84936 182 18272932726114963521" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32051, 10, -2 }, { 625, 10, -2 }, { 296, 10, -2 }, { 108, 10, -2 }, { 615, 10, -2 }, { 38, 10, -2 }, { 25, 10, -2 }, { -359, 10, -2 }, { 139, 10, -2 }, { -298, 10, -2 }, { 32, 10, -2 }, { -7, 10, -2 }, { -14, 10, -2 }, { -58, 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 { 663759, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1807, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 107, 97, 103, 75, 119, 130, 99, 184, 101, 87, 121, 81, 139, 25, 111, 141, 133, 131, 142, 7, 68, 175, 89, 176, 147, 157, 135, 145, 181, 140, 88, 62, 123, 31, 59, 152, 102, 12, 37, 144, 185, 122, 150, 79, 41, 83, 70, 32, 51, 66, 39, 35, 9, 161, 155, 106, 45, 149, 128, 95, 19, 90, 166, 21, 187, 109, 104, 172, 27, 40, 110, 105, 171, 2, 82, 186, 163, 174, 188, 58, 17, 91, 136, 67, 98, 15, 8, 148, 179, 63, 154, 50, 56, 71, 156, 189, 4, 53, 112, 29, 153, 180, 85, 158, 80, 30, 24, 146, 115, 108, 160, 6, 44, 92, 159, 134, 114, 18, 138, 23, 117, 170, 57, 173, 14, 168, 167, 120, 151, 77, 36, 64, 74, 61, 54, 49, 132, 26, 164, 22, 33, 93, 65, 20, 55, 28, 178, 127, 118, 42, 116, 69, 143, 162, 10, 34, 113, 165, 125, 5, 46, 78, 94, 137, 183, 13, 124, 38, 52, 129, 43, 60, 96, 3, 16, 84, 169, 126, 86, 76, 48, 73, 100, 72, 11, 182, 177, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.23", "10 -0.15", "11 0.08", "12 -0.15", "14 0.66", "15 0.66", "16 0.06", "17 0.06", "2 -0.23", "20 0.15", "21 0.15", "25 0.45", "3 -0.53", "4 -0.57", "5 -0.57", "6 -0.14", "7 0.14", "8 0.08", "9 0.08" } }, { 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 { 5, 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 { "5", "1 13 hydrophobe", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 17, 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 } } }