PC-Compounds ::= { { id { id cid 56588248 }, 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 }, element { br, cl, o, o, o, o, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 21, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 35, 35, 36, 36, 37, 37, 38, 38 }, aid2 { 39, 34, 22, 24, 11, 11, 17, 19, 44, 16, 22, 45, 21, 23, 47, 19, 52, 53, 26, 15, 17, 20, 14, 16, 40, 41, 18, 23, 19, 22, 42, 43, 24, 21, 25, 26, 28, 27, 46, 29, 30, 48, 32, 31, 49, 33, 50, 35, 36, 31, 51, 54, 34, 55, 34, 56, 37, 57, 38, 58, 39, 59, 39, 60 }, order { single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, 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, 58, 59, 60 }, conformers { { x { { 72408, 10, -4 }, { 652, 10, -3 }, { -23605, 10, -4 }, { 35149, 10, -4 }, { -8949, 10, -4 }, { 12786, 10, -4 }, { 13769, 10, -4 }, { -26537, 10, -4 }, { -48699, 10, -4 }, { -5547, 10, -4 }, { 268, 10, -3 }, { 607, 10, -3 }, { -49645, 10, -4 }, { -47798, 10, -4 }, { -4812, 10, -4 }, { -40464, 10, -4 }, { 17437, 10, -4 }, { -40938, 10, -4 }, { 236, 10, -4 }, { 6127, 10, -4 }, { -41651, 10, -4 }, { -19147, 10, -4 }, { -52455, 10, -4 }, { 30975, 10, -4 }, { -3417, 10, -3 }, { 4476, 10, -4 }, { -35911, 10, -4 }, { 7901, 10, -4 }, { 41063, 10, -4 }, { -2838, 10, -3 }, { -29249, 10, -4 }, { 4597, 10, -4 }, { 802, 10, -3 }, { 6367, 10, -4 }, { 36869, 10, -4 }, { 54602, 10, -4 }, { 46211, 10, -4 }, { 63944, 10, -4 }, { 5975, 10, -3 }, { -60067, 10, -4 }, { -48035, 10, -4 }, { -4245, 10, -3 }, { -42405, 10, -4 }, { 2002, 10, -3 }, { -21945, 10, -4 }, { -58092, 10, -4 }, { -50786, 10, -4 }, { -33397, 10, -4 }, { -36576, 10, -4 }, { 9204, 10, -4 }, { -23143, 10, -4 }, { -15591, 10, -4 }, { -15, 10, -3 }, { -24673, 10, -4 }, { 3316, 10, -4 }, { 941, 10, -3 }, { 2645, 10, -3 }, { 58062, 10, -4 }, { 42788, 10, -4 }, { 74454, 10, -4 } }, y { { -39091, 10, -4 }, { 63328, 10, -4 }, { 12454, 10, -4 }, { 15668, 10, -4 }, { 8554, 10, -4 }, { 7272, 10, -4 }, { -11103, 10, -4 }, { -748, 10, -4 }, { -1641, 10, -4 }, { -21978, 10, -4 }, { 12557, 10, -4 }, { 8396, 10, -4 }, { -7617, 10, -4 }, { -7628, 10, -4 }, { 839, 10, -4 }, { 2225, 10, -4 }, { 774, 10, -4 }, { -17458, 10, -4 }, { -11172, 10, -4 }, { 21556, 10, -4 }, { -13463, 10, -4 }, { 4698, 10, -4 }, { 1966, 10, -4 }, { 3869, 10, -4 }, { -29407, 10, -4 }, { 23514, 10, -4 }, { -2085, 10, -3 }, { 32515, 10, -4 }, { -6599, 10, -4 }, { -36898, 10, -4 }, { -32667, 10, -4 }, { 36431, 10, -4 }, { 45433, 10, -4 }, { 47389, 10, -4 }, { -18276, 10, -4 }, { -4609, 10, -4 }, { -27963, 10, -4 }, { -14297, 10, -4 }, { -25974, 10, -4 }, { -5083, 10, -4 }, { -17702, 10, -4 }, { 12514, 10, -4 }, { 1616, 10, -4 }, { -18638, 10, -4 }, { -6423, 10, -4 }, { 11039, 10, -4 }, { 3613, 10, -4 }, { -3287, 10, -3 }, { -1756, 10, -3 }, { 31187, 10, -4 }, { -4612, 10, -3 }, { -22943, 10, -4 }, { -30093, 10, -4 }, { -38639, 10, -4 }, { 37971, 10, -4 }, { 53877, 10, -4 }, { -19989, 10, -4 }, { 4394, 10, -4 }, { -36974, 10, -4 }, { -12598, 10, -4 } }, z { { 9221, 10, -4 }, { 13828, 10, -4 }, { -6126, 10, -4 }, { -7131, 10, -4 }, { 21825, 10, -4 }, { 24626, 10, -4 }, { -16291, 10, -4 }, { -24972, 10, -4 }, { 16487, 10, -4 }, { -24093, 10, -4 }, { 19445, 10, -4 }, { -8962, 10, -4 }, { -19523, 10, -4 }, { -4868, 10, -4 }, { -13982, 10, -4 }, { -26996, 10, -4 }, { -10517, 10, -4 }, { 28, 10, -2 }, { -18451, 10, -4 }, { -319, 10, -3 }, { 16163, 10, -4 }, { -14541, 10, -4 }, { 3825, 10, -4 }, { -7044, 10, -4 }, { -355, 10, -4 }, { 10523, 10, -4 }, { 2657, 10, -3 }, { -11635, 10, -4 }, { -3091, 10, -4 }, { 9952, 10, -4 }, { 23201, 10, -4 }, { 15788, 10, -4 }, { -637, 10, -3 }, { 7342, 10, -4 }, { 3286, 10, -4 }, { -58, 10, -2 }, { 6949, 10, -4 }, { -2134, 10, -4 }, { 4239, 10, -4 }, { -21847, 10, -4 }, { -23532, 10, -4 }, { -23784, 10, -4 }, { -37756, 10, -4 }, { -188, 10, -2 }, { -32013, 10, -4 }, { 2154, 10, -4 }, { 24864, 10, -4 }, { -10619, 10, -4 }, { 36886, 10, -4 }, { -22352, 10, -4 }, { 7576, 10, -4 }, { -25104, 10, -4 }, { -26955, 10, -4 }, { 31048, 10, -4 }, { 26485, 10, -4 }, { -13071, 10, -4 }, { 5831, 10, -4 }, { -10808, 10, -4 }, { 11973, 10, -4 }, { -4326, 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 "035F77D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 930746, 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 { 91602, 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 { "10074138 170 18051689949988713000", "10305334 12 16968279424324183426", "11456790 92 18336282163160955795", "12104220 1 18338235952094947434", "12422481 6 17274553009720048054", "12633046 712 18335706108555724335", "12633257 1 18199209411053425883", "12788726 201 18049703153914955114", "13383668 90 15431163440241084158", "13583140 156 18192712469468906327", "14950920 106 18054811713024550251", "14955137 171 18057344944464509020", "15200665 1 17616809933912222468", "18393751 57 16825873474718596889", "19315092 285 17769384051820276315", "21033648 29 16343154515086885875", "23559900 14 18041835246533107495", "244849 19 18117267258599347569", "24941158 1 18122053475501303385", "392239 28 16988843856601527810", "4015057 19 18338505443896066023", "469060 322 17774999051232927558", "5895379 119 14116420409698299753", "6086070 43 18270396213019479647", "613672 6 18269854063297416126", "6371380 46 18261108548722384165", "9896288 288 17908982115738155314" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76203, 10, -2 }, { 1281, 10, -2 }, { 644, 10, -2 }, { 255, 10, -2 }, { 1462, 10, -2 }, { 952, 10, -2 }, { 12, 10, -2 }, { -1801, 10, -2 }, { 104, 10, -2 }, { 292, 10, -2 }, { 409, 10, -2 }, { -297, 10, -2 }, { -37, 10, -2 }, { 57, 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 { 1673718, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4221, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 80, 57, 144, 100, 130, 150, 43, 68, 125, 113, 36, 27, 82, 103, 49, 120, 79, 71, 146, 95, 98, 48, 114, 33, 20, 56, 127, 134, 18, 118, 81, 62, 140, 26, 40, 25, 63, 8, 149, 34, 73, 69, 45, 13, 143, 94, 97, 84, 117, 119, 86, 107, 133, 92, 72, 64, 22, 138, 75, 9, 70, 148, 51, 139, 142, 23, 30, 96, 111, 54, 90, 124, 145, 153, 112, 141, 106, 93, 102, 17, 39, 151, 59, 12, 88, 46, 78, 47, 132, 14, 76, 15, 126, 10, 99, 105, 137, 77, 152, 32, 135, 154, 116, 2, 67, 83, 101, 89, 109, 24, 147, 108, 42, 44, 136, 121, 104, 87, 31, 35, 60, 4, 53, 123, 55, 110, 131, 129, 61, 52, 122, 65, 29, 115, 37, 11, 19, 28, 58, 66, 128, 41, 5, 38, 16, 3, 21, 50, 6, 91, 85, 7, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "55", "1 -0.11", "10 -0.88", "11 0.91", "12 -0.05", "13 0.18", "14 -0.18", "15 -0.09", "16 0.3", "17 -0.24", "19 -0.07", "2 -0.18", "20 0.05", "21 -0.15", "22 0.72", "23 -0.3", "24 0.57", "25 -0.15", "26 0.13", "27 -0.15", "28 -0.15", "29 0.09", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.18", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.11", "4 -0.57", "44 0.27", "45 0.37", "46 0.15", "47 0.27", "48 0.15", "49 0.15", "5 -0.52", "50 0.15", "51 0.15", "52 0.4", "53 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.52", "60 0.15", "7 0.03", "8 -0.73", "9 0.03" } }, { 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 { 9, 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 { "18", "1 1 hydrophobe", "1 10 cation", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 cation", "1 9 donor", "5 7 12 15 17 19 rings", "5 9 14 18 21 23 rings", "6 18 21 25 27 30 31 rings", "6 20 26 28 32 33 34 rings", "6 29 35 36 37 38 39 rings" } } }, count { heavy-atom 39, 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 } } }