PC-Compounds ::= { { id { id cid 69654582 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { s, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 20, 22, 23, 23, 23, 24, 24, 25, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 40, 40, 40 }, aid2 { 26, 27, 17, 23, 19, 29, 20, 32, 21, 57, 19, 21, 39, 40, 12, 13, 19, 24, 25, 56, 26, 28, 14, 41, 42, 16, 21, 43, 15, 18, 17, 44, 45, 46, 47, 20, 22, 48, 22, 49, 24, 50, 51, 52, 53, 26, 54, 55, 28, 30, 31, 33, 34, 35, 58, 36, 59, 60, 61, 62, 37, 63, 38, 64, 36, 65, 66, 39, 67, 39, 68, 69, 70, 71 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 9, top 16, bottom 21, below 43, parity clockwise, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -45684, 10, -4 }, { 15615, 10, -4 }, { 15499, 10, -4 }, { 38206, 10, -4 }, { 42705, 10, -4 }, { 25117, 10, -4 }, { 63555, 10, -4 }, { -34043, 10, -4 }, { 38778, 10, -4 }, { -18831, 10, -4 }, { -50265, 10, -4 }, { 39468, 10, -4 }, { 51562, 10, -4 }, { 391, 10, -2 }, { 27453, 10, -4 }, { 52792, 10, -4 }, { 27112, 10, -4 }, { 50406, 10, -4 }, { 26351, 10, -4 }, { 38417, 10, -4 }, { 53321, 10, -4 }, { 50064, 10, -4 }, { 3975, 10, -4 }, { -6593, 10, -4 }, { -29126, 10, -4 }, { -4171, 10, -3 }, { -60218, 10, -4 }, { -60936, 10, -4 }, { 3008, 10, -4 }, { -70261, 10, -4 }, { -72111, 10, -4 }, { 50179, 10, -4 }, { -319, 10, -3 }, { -3245, 10, -4 }, { -81211, 10, -4 }, { -82145, 10, -4 }, { -15643, 10, -4 }, { -15697, 10, -4 }, { -21896, 10, -4 }, { -39876, 10, -4 }, { 48532, 10, -4 }, { 31242, 10, -4 }, { 59728, 10, -4 }, { 18704, 10, -4 }, { 46006, 10, -4 }, { 6294, 10, -3 }, { 50742, 10, -4 }, { 59606, 10, -4 }, { 59221, 10, -4 }, { 6066, 10, -4 }, { 432, 10, -4 }, { -2711, 10, -4 }, { -8611, 10, -4 }, { -31451, 10, -4 }, { -25466, 10, -4 }, { -16749, 10, -4 }, { 44294, 10, -4 }, { -6959, 10, -3 }, { -72941, 10, -4 }, { 58432, 10, -4 }, { 52772, 10, -4 }, { 48217, 10, -4 }, { 1632, 10, -4 }, { 1543, 10, -4 }, { -89093, 10, -4 }, { -90736, 10, -4 }, { -20424, 10, -4 }, { -1999, 10, -3 }, { -49553, 10, -4 }, { -33824, 10, -4 }, { -41872, 10, -4 } }, y { { 279, 10, -4 }, { -35443, 10, -4 }, { 14516, 10, -4 }, { -44483, 10, -4 }, { 15003, 10, -4 }, { 30901, 10, -4 }, { 23742, 10, -4 }, { 34073, 10, -4 }, { 16214, 10, -4 }, { -22376, 10, -4 }, { -21987, 10, -4 }, { 5005, 10, -4 }, { 21791, 10, -4 }, { -8073, 10, -4 }, { -15748, 10, -4 }, { 36379, 10, -4 }, { -27985, 10, -4 }, { -12635, 10, -4 }, { 21365, 10, -4 }, { -32547, 10, -4 }, { 20387, 10, -4 }, { -24872, 10, -4 }, { -29409, 10, -4 }, { -28377, 10, -4 }, { -21701, 10, -4 }, { -15759, 10, -4 }, { -892, 10, -4 }, { -13587, 10, -4 }, { 19434, 10, -4 }, { 8729, 10, -4 }, { -16737, 10, -4 }, { -4842, 10, -3 }, { 29465, 10, -4 }, { 14318, 10, -4 }, { 5356, 10, -4 }, { -7206, 10, -4 }, { 34379, 10, -4 }, { 19234, 10, -4 }, { 29265, 10, -4 }, { 28403, 10, -4 }, { 5703, 10, -4 }, { 5584, 10, -4 }, { 16132, 10, -4 }, { -12256, 10, -4 }, { 42924, 10, -4 }, { 40043, 10, -4 }, { 37638, 10, -4 }, { -6866, 10, -4 }, { -27792, 10, -4 }, { -19606, 10, -4 }, { -35919, 10, -4 }, { -22482, 10, -4 }, { -38424, 10, -4 }, { -31832, 10, -4 }, { -16173, 10, -4 }, { -13009, 10, -4 }, { 1422, 10, -3 }, { 18561, 10, -4 }, { -26521, 10, -4 }, { -49898, 10, -4 }, { -41475, 10, -4 }, { -58126, 10, -4 }, { 33483, 10, -4 }, { 6497, 10, -4 }, { 1266, 10, -3 }, { -9651, 10, -4 }, { 4219, 10, -3 }, { 14813, 10, -4 }, { 33303, 10, -4 }, { 30478, 10, -4 }, { 17707, 10, -4 } }, z { { -13055, 10, -4 }, { -3381, 10, -4 }, { -9354, 10, -4 }, { 10138, 10, -4 }, { 18083, 10, -4 }, { 3872, 10, -4 }, { 17486, 10, -4 }, { 6232, 10, -4 }, { -7924, 10, -4 }, { -3518, 10, -4 }, { -869, 10, -4 }, { -16953, 10, -4 }, { -3411, 10, -4 }, { -9795, 10, -4 }, { -9885, 10, -4 }, { -7546, 10, -4 }, { -3198, 10, -4 }, { -302, 10, -3 }, { -3808, 10, -4 }, { 3578, 10, -4 }, { 11617, 10, -4 }, { 3669, 10, -4 }, { 2113, 10, -4 }, { -8768, 10, -4 }, { -13644, 10, -4 }, { -8637, 10, -4 }, { -385, 10, -3 }, { 1965, 10, -4 }, { -5424, 10, -4 }, { -1916, 10, -4 }, { 9996, 10, -4 }, { 16818, 10, -4 }, { -12877, 10, -4 }, { 5946, 10, -4 }, { 6077, 10, -4 }, { 11965, 10, -4 }, { -8958, 10, -4 }, { 9866, 10, -4 }, { 2414, 10, -4 }, { 17955, 10, -4 }, { -23104, 10, -4 }, { -24188, 10, -4 }, { -8033, 10, -4 }, { -15293, 10, -4 }, { -1988, 10, -4 }, { -5624, 10, -4 }, { -18231, 10, -4 }, { -2941, 10, -4 }, { 8693, 10, -4 }, { 6596, 10, -4 }, { 10193, 10, -4 }, { -17157, 10, -4 }, { -12691, 10, -4 }, { -1718, 10, -3 }, { -22395, 10, -4 }, { -55, 10, -4 }, { 2773, 10, -3 }, { -6472, 10, -4 }, { 14644, 10, -4 }, { 977, 10, -3 }, { 24881, 10, -4 }, { 21493, 10, -4 }, { -21745, 10, -4 }, { 11775, 10, -4 }, { 7707, 10, -4 }, { 18152, 10, -4 }, { -14805, 10, -4 }, { 18791, 10, -4 }, { 19447, 10, -4 }, { 26845, 10, -4 }, { 16727, 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 "0426D83600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1222738, 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 { 71192, 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 { "10006869 2 18343862208105601238", "10169797 241 18341330003279267214", "10190108 129 18335699460436811326", "10675989 125 18266179624613227868", "10677394 353 18336535016529301666", "10939801 23 18272093845971708493", "11135926 11 18337942501994658589", "1200032 147 17096663191535535062", "131258 38 17825386276564217234", "13560911 43 18335417907829332106", "14394314 77 18272091638933635217", "15001296 14 18411422791359896191", "15264996 151 18188209805827647885", "15276724 80 18341612577746116351", "15347590 135 18059569239239241128", "15351339 4 18411693314528549163", "15781502 237 18413113857122546097", "15968369 153 18201718449126689773", "16112460 7 18272941513739130201", "16628084 112 18261114011540690427", "18738133 686 18265879298760961042", "20511986 3 17774720986349499775", "20721686 56 18409449207407667307", "208703 8 18116710707962964579", "22122407 14 18339373989342024211", "373842 8 18409733937410464755", "4093350 32 17346327015288071438", "463206 1 18049722919222400852", "5104073 3 18130788906289702912" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 771, 10, 0 }, { 1962, 10, -2 }, { 624, 10, -2 }, { 148, 10, -2 }, { 2706, 10, -2 }, { 223, 10, -2 }, { 26, 10, -2 }, { 302, 10, -2 }, { 581, 10, -2 }, { -827, 10, -2 }, { 13, 10, -1 }, { -53, 10, -2 }, { -21, 10, -2 }, { -151, 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 { 1635527, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4325, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 25, 52, 50, 40, 14, 54, 57, 61, 71, 48, 19, 76, 75, 13, 80, 59, 41, 77, 35, 38, 10, 22, 12, 56, 45, 49, 46, 74, 33, 23, 21, 60, 39, 32, 37, 29, 65, 5, 47, 72, 82, 73, 28, 83, 64, 31, 4, 24, 7, 16, 70, 27, 6, 68, 15, 81, 55, 62, 26, 42, 43, 30, 58, 67, 78, 53, 79, 51, 8, 20, 36, 9, 18, 34, 66, 63, 3, 11, 44, 69, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.08", "10 -0.9", "11 -0.57", "12 0.44", "13 0.36", "14 -0.14", "15 -0.15", "17 0.08", "18 -0.15", "19 0.78", "2 -0.36", "20 0.08", "21 0.66", "22 -0.15", "23 0.28", "24 0.27", "25 0.45", "26 0.2", "27 0.04", "28 0.23", "29 0.08", "3 -0.23", "30 -0.15", "31 -0.15", "32 0.28", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.08", "4 -0.36", "40 0.28", "44 0.15", "48 0.15", "49 0.15", "5 -0.65", "56 0.36", "57 0.5", "58 0.15", "59 0.15", "6 -0.57", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.57", "8 -0.36", "9 -0.66" } }, { 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 { 15, 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 { "14", "1 10 cation", "1 10 donor", "1 11 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 5 7 21 anion", "5 1 11 26 27 28 rings", "6 14 15 17 18 20 22 rings", "6 27 28 30 31 35 36 rings", "6 29 33 34 37 38 39 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }