PC-Compounds ::= { { id { id cid 49795520 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 11, 18, 24, 29, 30, 6, 8, 10, 11, 13, 40, 7, 9, 11, 8, 31, 32, 33, 34, 35, 36, 37, 12, 38, 39, 14, 15, 18, 41, 42, 16, 43, 17, 44, 19, 20, 19, 45, 46, 47, 21, 22, 48, 23, 49, 23, 50, 51, 25, 26, 27, 52, 28, 53, 29, 54, 29, 55, 56, 57, 58 }, order { 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, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 11, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 53266, 10, -4 }, { 8539, 10, -4 }, { -45747, 10, -4 }, { 26958, 10, -4 }, { 30164, 10, -4 }, { 40527, 10, -4 }, { 46305, 10, -4 }, { 3294, 10, -3 }, { 44059, 10, -4 }, { 18473, 10, -4 }, { 42223, 10, -4 }, { 5137, 10, -4 }, { 29258, 10, -4 }, { -3236, 10, -4 }, { 1057, 10, -4 }, { -15819, 10, -4 }, { -11411, 10, -4 }, { 14821, 10, -4 }, { -19968, 10, -4 }, { -24375, 10, -4 }, { -3255, 10, -3 }, { -36842, 10, -4 }, { -40922, 10, -4 }, { -4938, 10, -4 }, { -10674, 10, -4 }, { -12918, 10, -4 }, { -24388, 10, -4 }, { -26632, 10, -4 }, { -32367, 10, -4 }, { -50939, 10, -4 }, { 47862, 10, -4 }, { 55231, 10, -4 }, { 33362, 10, -4 }, { 28694, 10, -4 }, { 38148, 10, -4 }, { 54515, 10, -4 }, { 43513, 10, -4 }, { 22807, 10, -4 }, { 16568, 10, -4 }, { 21503, 10, -4 }, { 34461, 10, -4 }, { 34601, 10, -4 }, { -11, 10, -4 }, { 7456, 10, -4 }, { -14394, 10, -4 }, { 9902, 10, -4 }, { 14517, 10, -4 }, { -21396, 10, -4 }, { -35946, 10, -4 }, { -43366, 10, -4 }, { -50631, 10, -4 }, { -4489, 10, -4 }, { -8901, 10, -4 }, { -28177, 10, -4 }, { -32811, 10, -4 }, { -46758, 10, -4 }, { -61719, 10, -4 }, { -49624, 10, -4 } }, y { { -13037, 10, -4 }, { -3175, 10, -3 }, { -21667, 10, -4 }, { 1182, 10, -3 }, { -14405, 10, -4 }, { 6961, 10, -4 }, { 1788, 10, -3 }, { 25025, 10, -4 }, { 8546, 10, -4 }, { 1333, 10, -3 }, { -7785, 10, -4 }, { 19145, 10, -4 }, { -28228, 10, -4 }, { 12684, 10, -4 }, { 31018, 10, -4 }, { 18034, 10, -4 }, { 36475, 10, -4 }, { -32773, 10, -4 }, { 30107, 10, -4 }, { 11666, 10, -4 }, { 35458, 10, -4 }, { 17123, 10, -4 }, { 28997, 10, -4 }, { -29259, 10, -4 }, { -22168, 10, -4 }, { -33804, 10, -4 }, { -1962, 10, -3 }, { -31257, 10, -4 }, { -24164, 10, -4 }, { -14352, 10, -4 }, { 14802, 10, -4 }, { 23117, 10, -4 }, { 32415, 10, -4 }, { 29921, 10, -4 }, { 2049, 10, -4 }, { 5569, 10, -4 }, { 18862, 10, -4 }, { 1947, 10, -3 }, { 3485, 10, -4 }, { -9336, 10, -4 }, { -29295, 10, -4 }, { -34175, 10, -4 }, { 3374, 10, -4 }, { 36194, 10, -4 }, { 45767, 10, -4 }, { -2643, 10, -3 }, { -43213, 10, -4 }, { 2372, 10, -4 }, { 44727, 10, -4 }, { 12091, 10, -4 }, { 33237, 10, -4 }, { -18584, 10, -4 }, { -39597, 10, -4 }, { -14037, 10, -4 }, { -34866, 10, -4 }, { -4238, 10, -4 }, { -13281, 10, -4 }, { -1982, 10, -3 } }, z { { -4447, 10, -4 }, { 2968, 10, -4 }, { 3175, 10, -4 }, { -1658, 10, -4 }, { -4488, 10, -4 }, { 1853, 10, -4 }, { -7261, 10, -4 }, { -4806, 10, -4 }, { 16497, 10, -4 }, { 10173, 10, -4 }, { -2697, 10, -4 }, { 6891, 10, -4 }, { -8614, 10, -4 }, { -2208, 10, -4 }, { 12899, 10, -4 }, { -5416, 10, -4 }, { 9829, 10, -4 }, { -9745, 10, -4 }, { 693, 10, -4 }, { -14553, 10, -4 }, { -2516, 10, -4 }, { -17623, 10, -4 }, { -11617, 10, -4 }, { 3013, 10, -4 }, { 13567, 10, -4 }, { -7487, 10, -4 }, { 13621, 10, -4 }, { -7432, 10, -4 }, { 3121, 10, -4 }, { 14271, 10, -4 }, { -17672, 10, -4 }, { -3736, 10, -4 }, { 3303, 10, -4 }, { -13631, 10, -4 }, { 23052, 10, -4 }, { 18044, 10, -4 }, { 20151, 10, -4 }, { 18154, 10, -4 }, { 14664, 10, -4 }, { -3009, 10, -4 }, { -18189, 10, -4 }, { -1121, 10, -4 }, { -6842, 10, -4 }, { 19996, 10, -4 }, { 14641, 10, -4 }, { -1724, 10, -3 }, { -13061, 10, -4 }, { -19361, 10, -4 }, { 2059, 10, -4 }, { -24699, 10, -4 }, { -14009, 10, -4 }, { 21752, 10, -4 }, { -15746, 10, -4 }, { 22113, 10, -4 }, { -15609, 10, -4 }, { 14726, 10, -4 }, { 12677, 10, -4 }, { 2367, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D1C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1030871, 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 { 45698, 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 { "1100329 8 17832420904107134194", "12156800 1 18045252451341725005", "12422481 6 18191053178032159043", "12553582 1 18050567649226845642", "12788726 201 18189051069888827144", "13402501 40 18410576231641295811", "14114211 80 17837518575226447398", "14251757 5 18118124903169628840", "14363568 33 17036431015982577873", "14725015 67 18192692643657404763", "14790565 3 16825310528501700944", "14931854 50 18052813646392093164", "150020 26 17542527362590088803", "15927050 60 18267576911330674997", "15968369 153 18199728354787431831", "20764821 26 18411416198205347135", "20775438 99 17982703330539638815", "21304303 94 18122052105527788549", "22113638 7 17765717210331724326", "23559900 14 18340761547383571560", "238 59 17905612098980442578", "27425 322 16950574241778968213", "3027735 51 18412542145784026523", "338550 245 18334303071246157772", "373842 8 18049150082450105770", "437795 51 18121218680826878317", "463206 1 18053382102678573600", "469060 322 16660655029232019743", "5047190 48 17547845716991764248", "508706 21 18408317804619356423", "6376802 137 16696091000595177290", "66674814 147 17906167348526876898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58982, 10, -2 }, { 952, 10, -2 }, { 612, 10, -2 }, { 143, 10, -2 }, { 475, 10, -2 }, { 102, 10, -2 }, { -13, 10, -2 }, { -16, 10, -2 }, { 59, 10, -2 }, { -399, 10, -2 }, { 29, 10, -2 }, { -69, 10, -2 }, { -17, 10, -2 }, { 212, 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 { 1271348, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3272, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 55, 149, 31, 53, 79, 88, 63, 136, 108, 137, 42, 126, 140, 29, 41, 128, 50, 80, 144, 15, 134, 141, 8, 91, 25, 110, 71, 113, 122, 36, 48, 130, 131, 7, 118, 114, 40, 92, 9, 124, 60, 76, 66, 33, 23, 133, 102, 84, 146, 95, 54, 101, 94, 135, 138, 26, 20, 121, 148, 142, 75, 57, 30, 96, 106, 85, 143, 86, 72, 70, 125, 58, 45, 56, 64, 81, 119, 107, 22, 112, 145, 111, 38, 27, 6, 104, 18, 103, 77, 5, 28, 139, 44, 59, 82, 52, 83, 17, 61, 120, 12, 24, 127, 99, 3, 93, 74, 132, 19, 4, 98, 11, 47, 123, 73, 87, 49, 65, 37, 89, 147, 62, 34, 68, 39, 16, 35, 21, 105, 13, 51, 90, 78, 150, 14, 109, 115, 2, 46, 69, 116, 129, 67, 100, 43, 97, 32, 117 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.41", "11 0.58", "12 -0.14", "13 0.3", "14 -0.15", "15 -0.15", "17 -0.15", "18 0.28", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.28", "4 -0.69", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.26", "8 0.21" } }, { 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 { 98, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "4 4 6 7 8 rings", "6 12 14 15 16 17 19 rings", "6 16 19 20 21 22 23 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 30, 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 2 } } }