PC-Compounds ::= { { id { id cid 50746469 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 10, 14, 33, 8, 9, 10, 11, 12, 14, 18, 41, 19, 33, 51, 13, 14, 36, 11, 16, 12, 17, 15, 37, 38, 39, 19, 23, 21, 40, 22, 42, 20, 25, 26, 24, 27, 22, 43, 44, 28, 45, 32, 46, 47, 30, 48, 29, 49, 31, 50, 29, 52, 53, 31, 54, 55, 56, 57, 58, 34, 35, 59, 60, 61, 62, 63 }, order { double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 13, bottom 14, below 36, 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, 59, 60, 61, 62, 63 }, conformers { { x { { 1242, 10, -3 }, { -18722, 10, -4 }, { 7814, 10, -4 }, { 4802, 10, -4 }, { 24599, 10, -4 }, { -2151, 10, -3 }, { 11018, 10, -4 }, { -54, 10, -2 }, { 6818, 10, -4 }, { 12734, 10, -4 }, { 16837, 10, -4 }, { 22771, 10, -4 }, { 745, 10, -4 }, { -15841, 10, -4 }, { 30886, 10, -4 }, { -74, 10, -3 }, { 19187, 10, -4 }, { -31479, 10, -4 }, { 24916, 10, -4 }, { -36188, 10, -4 }, { 1682, 10, -4 }, { 11658, 10, -4 }, { 44778, 10, -4 }, { -30885, 10, -4 }, { -36598, 10, -4 }, { 32839, 10, -4 }, { -46017, 10, -4 }, { 52702, 10, -4 }, { 46733, 10, -4 }, { -46427, 10, -4 }, { -51137, 10, -4 }, { -17141, 10, -4 }, { 3492, 10, -4 }, { -11411, 10, -4 }, { -19933, 10, -4 }, { -10935, 10, -4 }, { -6733, 10, -4 }, { 4366, 10, -4 }, { 9089, 10, -4 }, { -8696, 10, -4 }, { -1812, 10, -3 }, { 26937, 10, -4 }, { -4233, 10, -4 }, { 13561, 10, -4 }, { 49576, 10, -4 }, { -37764, 10, -4 }, { -30574, 10, -4 }, { -33482, 10, -4 }, { 29052, 10, -4 }, { -49774, 10, -4 }, { 5666, 10, -4 }, { 63519, 10, -4 }, { 52916, 10, -4 }, { -50404, 10, -4 }, { -58775, 10, -4 }, { -17607, 10, -4 }, { -13562, 10, -4 }, { -9673, 10, -4 }, { -13873, 10, -4 }, { -13425, 10, -4 }, { -17428, 10, -4 }, { -30551, 10, -4 }, { -18342, 10, -4 } }, y { { -2514, 10, -4 }, { 1102, 10, -4 }, { -4474, 10, -3 }, { 17597, 10, -4 }, { 13854, 10, -4 }, { 8548, 10, -4 }, { -21563, 10, -4 }, { 19563, 10, -4 }, { 27563, 10, -4 }, { 6158, 10, -4 }, { 25478, 10, -4 }, { 4622, 10, -4 }, { 19494, 10, -4 }, { 8502, 10, -4 }, { -7734, 10, -4 }, { 39389, 10, -4 }, { 35196, 10, -4 }, { -139, 10, -4 }, { -20253, 10, -4 }, { 1191, 10, -4 }, { 48994, 10, -4 }, { 46908, 10, -4 }, { -6664, 10, -4 }, { 11802, 10, -4 }, { -10133, 10, -4 }, { -31702, 10, -4 }, { -7471, 10, -4 }, { -18113, 10, -4 }, { -30632, 10, -4 }, { -18796, 10, -4 }, { -17465, 10, -4 }, { 8275, 10, -4 }, { -33303, 10, -4 }, { -30257, 10, -4 }, { -42756, 10, -4 }, { 28883, 10, -4 }, { 22571, 10, -4 }, { 9706, 10, -4 }, { 26566, 10, -4 }, { 4186, 10, -3 }, { 15664, 10, -4 }, { 33637, 10, -4 }, { 58101, 10, -4 }, { 54357, 10, -4 }, { 3017, 10, -4 }, { 13332, 10, -4 }, { 21487, 10, -4 }, { -11886, 10, -4 }, { -41751, 10, -4 }, { -6594, 10, -4 }, { -12939, 10, -4 }, { -17282, 10, -4 }, { -39539, 10, -4 }, { -266, 10, -2 }, { -24224, 10, -4 }, { -91, 10, -3 }, { 16323, 10, -4 }, { 6721, 10, -4 }, { -25107, 10, -4 }, { -23506, 10, -4 }, { -48289, 10, -4 }, { -40231, 10, -4 }, { -49456, 10, -4 } }, z { { -20085, 10, -4 }, { -29266, 10, -4 }, { 5401, 10, -4 }, { -1107, 10, -3 }, { 8693, 10, -4 }, { -7184, 10, -4 }, { 2908, 10, -4 }, { -21305, 10, -4 }, { -1133, 10, -4 }, { -11434, 10, -4 }, { 8411, 10, -4 }, { -196, 10, -4 }, { -35216, 10, -4 }, { -19902, 10, -4 }, { 725, 10, -4 }, { -655, 10, -4 }, { 18242, 10, -4 }, { -2142, 10, -4 }, { 2211, 10, -4 }, { 1092, 10, -3 }, { 9182, 10, -4 }, { 1863, 10, -3 }, { 83, 10, -4 }, { 20008, 10, -4 }, { -10417, 10, -4 }, { 3054, 10, -4 }, { 15706, 10, -4 }, { 927, 10, -4 }, { 2412, 10, -4 }, { -5631, 10, -4 }, { 7431, 10, -4 }, { 25607, 10, -4 }, { 441, 10, -3 }, { 4704, 10, -4 }, { 5974, 10, -4 }, { -2047, 10, -3 }, { -42625, 10, -4 }, { -38476, 10, -4 }, { -35842, 10, -4 }, { -7555, 10, -4 }, { -799, 10, -4 }, { 25713, 10, -4 }, { 9455, 10, -4 }, { 26297, 10, -4 }, { -111, 10, -3 }, { 28425, 10, -4 }, { 14874, 10, -4 }, { -20609, 10, -4 }, { 4204, 10, -4 }, { 25866, 10, -4 }, { 2504, 10, -4 }, { 419, 10, -4 }, { 3065, 10, -4 }, { -12055, 10, -4 }, { 11162, 10, -4 }, { 31562, 10, -4 }, { 3211, 10, -3 }, { 17771, 10, -4 }, { -4625, 10, -4 }, { 1309, 10, -3 }, { 15087, 10, -4 }, { 6389, 10, -4 }, { -2539, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0306546500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1188279, 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 { 60926, 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 { "10675989 125 15883179040129961700", "11370993 70 17834946856436797753", "12104220 1 18270680858251747106", "12156800 1 16177696509278290687", "12677640 9 18340773646680439057", "12788726 201 18269005193793077022", "13103583 49 18129955472375410673", "13402501 40 18187080620503595135", "13583140 156 18271238426405639013", "13615921 28 17989200465006659827", "14068700 675 18202282519877048547", "150020 26 17897749740739396467", "15324884 4 17823956005019449589", "19315092 285 18129095800844199039", "20764821 26 17903906765020177754", "35225 105 16685144786160557293", "3737641 26 18123477085630669902", "392239 28 18339918196189528050", "463206 1 18336275582485691539", "469060 322 15652728179736305945", "484985 159 17831577570230077042", "50150288 127 17053293732102378544", "5080951 261 17176305985317737410", "563151 40 17258812238317607582" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68275, 10, -2 }, { 815, 10, -2 }, { 65, 10, -1 }, { 237, 10, -2 }, { 201, 10, -2 }, { 195, 10, -2 }, { 159, 10, -2 }, { -804, 10, -2 }, { -214, 10, -2 }, { -365, 10, -2 }, { -292, 10, -2 }, { 135, 10, -2 }, { 221, 10, -2 }, { 51, 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 { 1481292, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3694, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 103, 19, 15, 75, 145, 7, 71, 53, 141, 46, 124, 66, 122, 127, 97, 118, 93, 131, 20, 69, 134, 52, 38, 26, 90, 101, 50, 64, 51, 68, 144, 114, 88, 121, 125, 98, 37, 126, 99, 43, 91, 41, 123, 30, 55, 109, 58, 40, 23, 95, 79, 44, 74, 87, 67, 31, 62, 84, 77, 70, 63, 133, 136, 110, 35, 138, 13, 60, 130, 115, 39, 72, 42, 113, 108, 106, 22, 129, 29, 33, 140, 59, 18, 76, 32, 94, 24, 142, 34, 116, 16, 86, 143, 36, 96, 100, 89, 49, 25, 135, 92, 21, 120, 132, 82, 117, 107, 56, 48, 102, 14, 54, 139, 61, 5, 3, 11, 27, 12, 57, 83, 128, 137, 45, 81, 104, 4, 80, 2, 9, 28, 10, 85, 6, 78, 47, 105, 73, 65, 112, 119, 8, 17, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 0.63", "11 0.18", "12 0.36", "14 0.57", "15 0.09", "16 -0.15", "17 -0.15", "18 0.12", "19 0.12", "2 -0.57", "20 -0.14", "21 -0.15", "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", "33 0.57", "34 0.06", "4 -0.48", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.63", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.55", "7 -0.55", "8 0.36", "9 0.12" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 32 hydrophobe", "1 35 hydrophobe", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 15 19 23 26 28 29 rings", "6 18 20 25 27 30 31 rings", "6 4 5 9 10 11 12 rings", "6 9 11 16 17 21 22 rings" } } }, count { heavy-atom 35, 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 10 } } }