PC-Compounds ::= { { id { id cid 56588212 }, 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 { f, o, o, n, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34 }, aid2 { 35, 16, 17, 9, 11, 36, 16, 21, 40, 11, 45, 46, 8, 9, 10, 11, 16, 17, 12, 14, 13, 37, 15, 20, 18, 38, 18, 22, 19, 39, 26, 27, 23, 41, 24, 42, 43, 25, 44, 25, 47, 28, 29, 48, 30, 49, 31, 50, 33, 51, 34, 52, 32, 53, 32, 54, 55, 35, 56, 35, 57 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, 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, 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 { { -66456, 10, -4 }, { -6728, 10, -4 }, { 30788, 10, -4 }, { 30588, 10, -4 }, { -11957, 10, -4 }, { 23266, 10, -4 }, { 12396, 10, -4 }, { 9187, 10, -4 }, { 25691, 10, -4 }, { 401, 10, -3 }, { 20619, 10, -4 }, { -7374, 10, -4 }, { -1568, 10, -3 }, { 7243, 10, -4 }, { -12393, 10, -4 }, { -3461, 10, -4 }, { 33724, 10, -4 }, { -896, 10, -4 }, { 46084, 10, -4 }, { -27177, 10, -4 }, { -24865, 10, -4 }, { -20698, 10, -4 }, { -35315, 10, -4 }, { -35955, 10, -4 }, { -32083, 10, -4 }, { 53433, 10, -4 }, { 50171, 10, -4 }, { -39776, 10, -4 }, { -42437, 10, -4 }, { 64869, 10, -4 }, { 61605, 10, -4 }, { 68955, 10, -4 }, { -5008, 10, -3 }, { -5274, 10, -3 }, { -56561, 10, -4 }, { 40072, 10, -4 }, { -9858, 10, -4 }, { 16006, 10, -4 }, { 181, 10, -3 }, { -8665, 10, -4 }, { -29901, 10, -4 }, { -24396, 10, -4 }, { -26773, 10, -4 }, { -18367, 10, -4 }, { 16163, 10, -4 }, { 32453, 10, -4 }, { -44187, 10, -4 }, { -38427, 10, -4 }, { 50481, 10, -4 }, { 44667, 10, -4 }, { -34779, 10, -4 }, { -39527, 10, -4 }, { 70591, 10, -4 }, { 64764, 10, -4 }, { 77852, 10, -4 }, { -53042, 10, -4 }, { -57778, 10, -4 } }, y { { 9029, 10, -4 }, { -39361, 10, -4 }, { 12761, 10, -4 }, { -20158, 10, -4 }, { -21218, 10, -4 }, { -42432, 10, -4 }, { -8418, 10, -4 }, { -22203, 10, -4 }, { -7443, 10, -4 }, { 2999, 10, -4 }, { -29233, 10, -4 }, { 5029, 10, -4 }, { 16137, 10, -4 }, { 12026, 10, -4 }, { 25317, 10, -4 }, { -28206, 10, -4 }, { 4247, 10, -4 }, { 23117, 10, -4 }, { 7178, 10, -4 }, { 18339, 10, -4 }, { -26032, 10, -4 }, { 36427, 10, -4 }, { 29431, 10, -4 }, { -16683, 10, -4 }, { 38458, 10, -4 }, { 18781, 10, -4 }, { -1708, 10, -4 }, { -6428, 10, -4 }, { -18251, 10, -4 }, { 21499, 10, -4 }, { 1008, 10, -4 }, { 12612, 10, -4 }, { 2257, 10, -4 }, { -9566, 10, -4 }, { 688, 10, -4 }, { -22531, 10, -4 }, { -2022, 10, -4 }, { 10583, 10, -4 }, { 3003, 10, -3 }, { -12656, 10, -4 }, { 11411, 10, -4 }, { -27057, 10, -4 }, { -3606, 10, -3 }, { 43611, 10, -4 }, { -49472, 10, -4 }, { -45992, 10, -4 }, { 31007, 10, -4 }, { 47086, 10, -4 }, { 25882, 10, -4 }, { -10741, 10, -4 }, { -5078, 10, -4 }, { -26184, 10, -4 }, { 30535, 10, -4 }, { -5883, 10, -4 }, { 14732, 10, -4 }, { 10257, 10, -4 }, { -10773, 10, -4 } }, z { { -1518, 10, -4 }, { -4807, 10, -4 }, { -18071, 10, -4 }, { -8924, 10, -4 }, { 8652, 10, -4 }, { -7354, 10, -4 }, { -398, 10, -3 }, { -3354, 10, -4 }, { -7449, 10, -4 }, { -1608, 10, -4 }, { -6456, 10, -4 }, { -9413, 10, -4 }, { -7217, 10, -4 }, { 848, 10, -3 }, { 3041, 10, -4 }, { -132, 10, -4 }, { -9379, 10, -4 }, { 10801, 10, -4 }, { -128, 10, -3 }, { -14978, 10, -4 }, { 13019, 10, -4 }, { 5235, 10, -4 }, { -12657, 10, -4 }, { 9143, 10, -4 }, { -257, 10, -3 }, { -3713, 10, -4 }, { 8664, 10, -4 }, { 17793, 10, -4 }, { -3108, 10, -4 }, { 3798, 10, -4 }, { 16175, 10, -4 }, { 13743, 10, -4 }, { 14193, 10, -4 }, { -6709, 10, -4 }, { 194, 10, -3 }, { -11494, 10, -4 }, { -17339, 10, -4 }, { 14756, 10, -4 }, { 18755, 10, -4 }, { 12975, 10, -4 }, { -22913, 10, -4 }, { 23923, 10, -4 }, { 9036, 10, -4 }, { 13068, 10, -4 }, { -5605, 10, -4 }, { -9812, 10, -4 }, { -18721, 10, -4 }, { -764, 10, -4 }, { -11389, 10, -4 }, { 11062, 10, -4 }, { 27348, 10, -4 }, { -9942, 10, -4 }, { 1909, 10, -4 }, { 23954, 10, -4 }, { 19601, 10, -4 }, { 20913, 10, -4 }, { -16252, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F77B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 946764, 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 { 61004, 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 { "10290309 65 18342461439762898614", "10930396 42 18051104163952362792", "12166972 35 12251905905727700991", "12422481 6 18187082892736012270", "12788726 201 18117290348728353924", "13140716 1 18048601709488442894", "13402501 40 18341050808528789417", "13811026 1 18407760331519240723", "144659 39 18114455669922701720", "14790565 3 18196381535307197452", "15406563 5 16226317115353422989", "16067689 68 15285621197434940064", "17349148 13 12107784112102906917", "19315958 150 18340211774611496969", "20764821 26 18194681703268026205", "21792964 463 17098633559132986652", "21814621 53 15792003528117310949", "22149856 69 18268731458326497385", "23559900 14 17979634537809741814", "3380486 145 18266473181185632499", "350125 39 18337672026841103724", "392239 28 18341896315659246352", "469060 322 18339936981786130801", "5104073 3 18264769848594906616", "5171179 24 18124887750348454230", "6004065 56 18268707385129728911", "7226269 152 18187643651886724403", "77296 10 17095792231727904344", "9981440 41 18341319029827307394" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68633, 10, -2 }, { 1418, 10, -2 }, { 469, 10, -2 }, { 143, 10, -2 }, { 1064, 10, -2 }, { 109, 10, -2 }, { -2, 10, -1 }, { -535, 10, -2 }, { -396, 10, -2 }, { -203, 10, -2 }, { 68, 10, -2 }, { 4, 10, -2 }, { -14, 10, -2 }, { 161, 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 { 1538986, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 75, 77, 13, 85, 78, 79, 35, 4, 40, 93, 65, 73, 58, 50, 72, 53, 55, 52, 20, 33, 37, 89, 86, 2, 80, 26, 67, 83, 27, 60, 44, 68, 63, 59, 3, 82, 38, 18, 43, 39, 64, 49, 54, 46, 88, 10, 47, 34, 24, 41, 91, 70, 32, 12, 23, 74, 45, 31, 17, 28, 42, 5, 90, 69, 66, 92, 48, 36, 22, 15, 51, 7, 87, 71, 29, 19, 11, 6, 84, 81, 56, 8, 21, 62, 14, 30, 61, 9, 76, 16, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.19", "10 0.05", "11 -0.07", "12 -0.15", "14 -0.15", "16 0.72", "17 0.57", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 0.44", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.19", "36 0.27", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.37", "41 0.15", "44 0.15", "45 0.4", "46 0.4", "47 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", "56 0.15", "57 0.15", "6 -0.88", "7 -0.05", "8 -0.09", "9 -0.24" } }, { 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 { 7, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 cation", "1 6 donor", "5 4 7 8 9 11 rings", "6 10 12 13 14 15 18 rings", "6 13 15 20 22 23 25 rings", "6 19 26 27 30 31 32 rings", "6 24 28 29 33 34 35 rings" } } }, count { heavy-atom 35, 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 21 } } }