PC-Compounds ::= { { id { id cid 12114390 }, 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 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 11, 19, 14, 18, 28, 18, 7, 8, 13, 7, 9, 10, 14, 10, 11, 12, 33, 34, 35, 15, 18, 36, 37, 16, 38, 17, 16, 39, 40, 20, 21, 22, 41, 42, 23, 43, 24, 44, 26, 27, 25, 45, 25, 46, 47, 29, 48, 30, 49, 32, 50, 51, 31, 52, 31, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 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 }, conformers { { x { { 27689, 10, -4 }, { -38453, 10, -4 }, { -5797, 10, -4 }, { 6254, 10, -4 }, { -8675, 10, -4 }, { -9504, 10, -4 }, { -17134, 10, -4 }, { 4492, 10, -4 }, { -14469, 10, -4 }, { 41, 10, -2 }, { 14797, 10, -4 }, { -16608, 10, -4 }, { -12054, 10, -4 }, { -31451, 10, -4 }, { 11559, 10, -4 }, { -2295, 10, -4 }, { -39292, 10, -4 }, { -3945, 10, -4 }, { 34628, 10, -4 }, { -32669, 10, -4 }, { -5322, 10, -3 }, { 45126, 10, -4 }, { -39972, 10, -4 }, { -60523, 10, -4 }, { -53899, 10, -4 }, { 42044, 10, -4 }, { 57964, 10, -4 }, { 5393, 10, -4 }, { 518, 10, -2 }, { 67719, 10, -4 }, { 64637, 10, -4 }, { 1758, 10, -4 }, { -23888, 10, -4 }, { -7304, 10, -4 }, { 12739, 10, -4 }, { -20144, 10, -4 }, { -24445, 10, -4 }, { -22541, 10, -4 }, { 19165, 10, -4 }, { -4455, 10, -4 }, { 27978, 10, -4 }, { 39312, 10, -4 }, { -21848, 10, -4 }, { -58676, 10, -4 }, { -34813, 10, -4 }, { -71369, 10, -4 }, { -59586, 10, -4 }, { 32081, 10, -4 }, { 60482, 10, -4 }, { 13968, 10, -4 }, { 7926, 10, -4 }, { 49395, 10, -4 }, { 77714, 10, -4 }, { 72232, 10, -4 }, { 10112, 10, -4 }, { -6933, 10, -4 }, { -987, 10, -4 } }, y { { -18994, 10, -4 }, { -17584, 10, -4 }, { 28673, 10, -4 }, { 31158, 10, -4 }, { -18746, 10, -4 }, { -1239, 10, -4 }, { -1027, 10, -3 }, { -1507, 10, -3 }, { 9647, 10, -4 }, { -4242, 10, -4 }, { -22793, 10, -4 }, { 22868, 10, -4 }, { -29394, 10, -4 }, { -10989, 10, -4 }, { -33068, 10, -4 }, { -36578, 10, -4 }, { -3447, 10, -4 }, { 28045, 10, -4 }, { -15362, 10, -4 }, { 4332, 10, -4 }, { -4201, 10, -4 }, { -52, 10, -2 }, { 11357, 10, -4 }, { 2824, 10, -4 }, { 10603, 10, -4 }, { 8401, 10, -4 }, { -9352, 10, -4 }, { 33443, 10, -4 }, { 17848, 10, -4 }, { 97, 10, -4 }, { 13697, 10, -4 }, { 33538, 10, -4 }, { 6741, 10, -4 }, { 11317, 10, -4 }, { 909, 10, -4 }, { 30604, 10, -4 }, { 2174, 10, -3 }, { -31586, 10, -4 }, { -39152, 10, -4 }, { -44929, 10, -4 }, { -1108, 10, -3 }, { -24264, 10, -4 }, { 5143, 10, -4 }, { -10169, 10, -4 }, { 17409, 10, -4 }, { 224, 10, -3 }, { 16071, 10, -4 }, { 11731, 10, -4 }, { -19919, 10, -4 }, { 26851, 10, -4 }, { 43595, 10, -4 }, { 28435, 10, -4 }, { -3133, 10, -4 }, { 21053, 10, -4 }, { 37128, 10, -4 }, { 39956, 10, -4 }, { 23478, 10, -4 } }, z { { 2372, 10, -4 }, { 17273, 10, -4 }, { -203, 10, -3 }, { 17485, 10, -4 }, { 2983, 10, -4 }, { 16827, 10, -4 }, { 9769, 10, -4 }, { 5746, 10, -4 }, { 25493, 10, -4 }, { 1431, 10, -3 }, { -464, 10, -4 }, { 17925, 10, -4 }, { -5379, 10, -4 }, { 9332, 10, -4 }, { -8547, 10, -4 }, { -11155, 10, -4 }, { -952, 10, -4 }, { 11492, 10, -4 }, { -943, 10, -3 }, { -1045, 10, -3 }, { -104, 10, -3 }, { -6009, 10, -4 }, { -20034, 10, -4 }, { -10625, 10, -4 }, { -20122, 10, -4 }, { -6362, 10, -4 }, { -247, 10, -3 }, { -9569, 10, -4 }, { -318, 10, -3 }, { 714, 10, -4 }, { 358, 10, -4 }, { -24265, 10, -4 }, { 303, 10, -2 }, { 33642, 10, -4 }, { 18297, 10, -4 }, { 24841, 10, -4 }, { 10372, 10, -4 }, { -6979, 10, -4 }, { -13327, 10, -4 }, { -17707, 10, -4 }, { -17076, 10, -4 }, { -13822, 10, -4 }, { -10771, 10, -4 }, { 6217, 10, -4 }, { -27432, 10, -4 }, { -10698, 10, -4 }, { -27586, 10, -4 }, { -9104, 10, -4 }, { -2136, 10, -4 }, { -7908, 10, -4 }, { -6317, 10, -4 }, { -3454, 10, -4 }, { 3475, 10, -4 }, { 2838, 10, -4 }, { -30339, 10, -4 }, { -26044, 10, -4 }, { -2761, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B8D9D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 812817, 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 { 40696, 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 { "10670039 82 18268736960501038574", "10675989 125 17828197697831513211", "11445158 3 17978542997814957841", "11513181 2 17630343947160725702", "12156800 1 16958666750944841860", "13165054 411 15435895703900413932", "13402501 40 18259980474760282332", "13911987 19 18343862212764850863", "13947920 24 18336540525832202821", "14068700 675 17632853135648282225", "14117953 113 18410298017087920172", "14739800 52 17458610190720159898", "14767858 380 17846493729603611767", "14840074 17 17704357679521109804", "16067690 210 15574716915197393580", "17492 54 18188479195130696293", "17974551 9 9221499049046494237", "18769570 83 17022900142391923413", "19958102 18 18201168663696956806", "20511986 3 18269265920030856234", "20715895 44 18334010579952600516", "20771845 165 18122047956690569105", "21304303 64 18335709299996201281", "21403212 168 12035724306599932827", "21795232 40 18195798790097682604", "22122407 14 16444211844624847468", "23559900 14 17701816807646042752", "25019877 29 17346051038344734278", "2838139 119 18040988540347964054", "3027735 51 18269840817565326260", "3493558 16 17676774175612459271", "508706 21 18265066738884150804", "5265222 85 17181103639596919476", "6036956 94 18266751362233962032", "6371009 1 18272367543421795306", "6669772 16 17699836625289703377" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63009, 10, -2 }, { 1288, 10, -2 }, { 426, 10, -2 }, { 203, 10, -2 }, { 113, 10, -1 }, { 53, 10, -2 }, { 28, 10, -2 }, { 209, 10, -2 }, { -454, 10, -2 }, { 82, 10, -2 }, { -105, 10, -2 }, { -217, 10, -2 }, { 129, 10, -2 }, { 88, 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 { 1369074, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3435, 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, 104, 68, 74, 163, 14, 176, 154, 146, 135, 139, 36, 61, 125, 103, 91, 84, 153, 49, 20, 160, 119, 81, 82, 140, 137, 126, 38, 144, 110, 98, 27, 123, 117, 53, 165, 77, 134, 129, 7, 115, 72, 34, 151, 93, 133, 97, 105, 111, 120, 128, 48, 141, 90, 92, 2, 147, 6, 159, 26, 118, 169, 76, 122, 109, 161, 167, 51, 101, 130, 25, 85, 9, 138, 108, 175, 173, 58, 79, 80, 112, 86, 142, 96, 148, 66, 157, 145, 23, 40, 32, 136, 87, 39, 106, 171, 11, 56, 174, 94, 107, 162, 114, 88, 124, 35, 127, 116, 21, 78, 71, 83, 89, 12, 113, 143, 45, 52, 28, 67, 131, 55, 59, 30, 121, 57, 47, 75, 15, 69, 3, 158, 102, 152, 8, 149, 172, 150, 37, 50, 73, 166, 44, 62, 41, 164, 63, 54, 132, 99, 70, 10, 5, 33, 18, 168, 22, 170, 155, 13, 29, 31, 43, 17, 100, 64, 65, 95, 156, 24, 46, 19, 60, 16, 42, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.36", "10 -0.15", "11 0.12", "12 0.06", "13 -0.18", "14 0.57", "15 -0.15", "16 -0.15", "17 0.09", "18 0.66", "19 0.42", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 -0.15", "3 -0.43", "30 -0.15", "31 -0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.33", "52 0.15", "53 0.15", "54 0.15", "6 -0.18", "7 -0.24", "8 -0.2", "9 0.18" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "5 5 6 7 8 10 rings", "6 17 20 21 23 24 25 rings", "6 22 26 27 29 30 31 rings", "6 5 8 11 13 15 16 rings" } } }, count { heavy-atom 32, 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 } } }