PC-Compounds ::= { { id { id cid 70637351 }, 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 }, element { s, p, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17 }, aid2 { 4, 5, 3, 4, 5, 6, 15, 8, 9, 18, 19, 10, 20, 21, 11, 22, 23, 14, 24, 25, 12, 13, 16, 26, 17, 27, 28, 29, 30, 16, 17, 31, 32 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 32 }, conformers { { x { { -52815, 10, -4 }, { -37947, 10, -4 }, { -27157, 10, -4 }, { -51683, 10, -4 }, { -36204, 10, -4 }, { -40048, 10, -4 }, { 3613, 10, -3 }, { 51107, 10, -4 }, { 27888, 10, -4 }, { 58953, 10, -4 }, { 13219, 10, -4 }, { 8484, 10, -4 }, { 4384, 10, -4 }, { 73873, 10, -4 }, { -13917, 10, -4 }, { -5083, 10, -4 }, { -9184, 10, -4 }, { 32394, 10, -4 }, { 34639, 10, -4 }, { 52699, 10, -4 }, { 54831, 10, -4 }, { 29036, 10, -4 }, { 31955, 10, -4 }, { 55437, 10, -4 }, { 57206, 10, -4 }, { 15273, 10, -4 }, { 7968, 10, -4 }, { 77762, 10, -4 }, { 79289, 10, -4 }, { 76008, 10, -4 }, { -8714, 10, -4 }, { -15615, 10, -4 } }, y { { -17895, 10, -4 }, { -1136, 10, -4 }, { 789, 10, -3 }, { -1296, 10, -4 }, { -1654, 10, -3 }, { 56, 10, -3 }, { -2359, 10, -4 }, { -1674, 10, -4 }, { 7943, 10, -4 }, { -11934, 10, -4 }, { 7929, 10, -4 }, { 16111, 10, -4 }, { -267, 10, -4 }, { -11042, 10, -4 }, { 7898, 10, -4 }, { 16096, 10, -4 }, { -283, 10, -4 }, { -1244, 10, -3 }, { -792, 10, -4 }, { -3468, 10, -4 }, { 8407, 10, -4 }, { 6171, 10, -4 }, { 17991, 10, -4 }, { -22046, 10, -4 }, { -10296, 10, -4 }, { 22526, 10, -4 }, { -6713, 10, -4 }, { -114, 10, -3 }, { -18471, 10, -4 }, { -12929, 10, -4 }, { 22487, 10, -4 }, { -6907, 10, -4 } }, z { { -4926, 10, -4 }, { 1526, 10, -4 }, { -5953, 10, -4 }, { -7005, 10, -4 }, { -3071, 10, -4 }, { 16345, 10, -4 }, { -631, 10, -4 }, { 2509, 10, -4 }, { 7171, 10, -4 }, { -5674, 10, -4 }, { 3668, 10, -4 }, { -659, 10, -3 }, { 10691, 10, -4 }, { -2889, 10, -4 }, { -2802, 10, -4 }, { -9825, 10, -4 }, { 7456, 10, -4 }, { 158, 10, -3 }, { -11392, 10, -4 }, { 1321, 10, -3 }, { 323, 10, -4 }, { 17944, 10, -4 }, { 5424, 10, -4 }, { -3321, 10, -4 }, { -16372, 10, -4 }, { -12145, 10, -4 }, { 18675, 10, -4 }, { -5469, 10, -4 }, { -8828, 10, -4 }, { 7681, 10, -4 }, { -17827, 10, -4 }, { 13138, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435D72700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 343496, 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 { "10087517 78 8790891773868990294", "106641 1 13254788070904232903", "11128504 68 17458349654326150372", "11315181 36 17989488537042529193", "117890 112 8935001477888053638", "12403259 118 15338846369281228721", "12596602 18 17131832075529529882", "12670543 26 17313095324415985022", "12714333 28 13767927918878858916", "13288520 33 18341894091182230277", "13675066 3 15339125640723665168", "13740256 8 18413108372834268404", "13760787 19 14418126335972500289", "13862211 1 18187358827315642194", "14178000 29 18408603694985841364", "14251764 18 13326561978363046160", "14350574 20 18412824681912980296", "14508225 48 17749106699171389484", "14911166 2 17240480325127363537", "15209294 21 10663825182342748741", "15501527 24 17240484702331793924", "15880784 105 18200875179136565995", "17834072 8 16950282918568412766", "18222031 100 18187639224092115448", "187816 3 17022904540791790744", "19784866 240 18412265073217249047", "200 152 18335133237507397937", "20281389 69 10231759989728707214", "20374829 77 18334853909666039106", "20645477 70 17968932132211379381", "20735858 18 12967128332939936901", "20871999 31 17022901225029688924", "21150785 3 14418136240066779819", "21267235 1 18187085087949447771", "21637258 2 18059847372656924462", "22224240 67 12103845666121674933", "23035841 295 18335138682819054010", "23379529 103 17827927548414881283", "23402539 116 17676207940309788164", "23402655 69 13118271573248869093", "23522609 53 18123221007149131728", "23559900 14 18269547393963250697", "23590187 198 18272934937991075971", "26918003 58 17489588960865812593", "270888 7 8502116053541542631", "2767999 5 10231753371110114722", "2838139 119 11169918303287563822", "293599 30 8718829794990388092", "33382 64 18130790032203812106", "441001 317 8358262553105454415", "465052 167 17989489641181453222", "559249 180 18342457041563192415", "59682541 35 10375582755409610631", "59682541 52 14129334028565849002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33407, 10, -2 }, { 152, 10, -1 }, { 159, 10, -2 }, { 105, 10, -2 }, { 1588, 10, -2 }, { 19, 10, -2 }, { -19, 10, -2 }, { 1067, 10, -2 }, { 222, 10, -2 }, { -57, 10, -2 }, { 46, 10, -2 }, { -51, 10, -2 }, { -13, 10, -2 }, { 15, 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 { 658617, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2014, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 17, 59, 13, 70, 79, 81, 46, 45, 55, 57, 58, 90, 5, 65, 68, 48, 87, 29, 15, 85, 9, 39, 69, 22, 64, 37, 66, 11, 6, 28, 67, 19, 26, 10, 23, 42, 32, 71, 52, 80, 12, 88, 4, 35, 91, 30, 3, 56, 73, 83, 7, 76, 24, 43, 31, 40, 82, 63, 16, 1, 20, 77, 47, 74, 34, 25, 75, 72, 8, 86, 54, 84, 51, 36, 53, 60, 38, 62, 61, 41, 50, 27, 49, 44, 33, 14, 78, 21, 18, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 0.01", "11 -0.14", "12 -0.15", "13 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "2 1.51", "26 0.15", "27 0.15", "3 -0.35", "31 0.15", "32 0.15", "4 -0.28", "5 -0.28", "6 -0.7", "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 { 66, 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 { "5", "1 14 hydrophobe", "1 6 acceptor", "4 1 2 4 5 rings", "4 7 8 9 10 hydrophobe", "6 11 12 13 15 16 17 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 1 } } }