PC-Compounds ::= { { id { id cid 25775311 }, 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 { s, s, 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, 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, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 17, 19, 8, 13, 18, 21, 18, 17, 19, 42, 19, 20, 43, 9, 10, 30, 11, 31, 32, 15, 16, 33, 12, 14, 13, 34, 35, 17, 18, 36, 37, 38, 39, 40, 41, 22, 44, 45, 24, 48, 49, 23, 46, 47, 25, 26, 50, 51, 52, 27, 53, 28, 54, 29, 55, 29, 56, 57 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 30, 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 }, conformers { { x { { 12175, 10, -4 }, { -18611, 10, -4 }, { 4945, 10, -3 }, { 16332, 10, -4 }, { -444, 10, -4 }, { -9037, 10, -4 }, { -32209, 10, -4 }, { 511, 10, -2 }, { 38407, 10, -4 }, { 63294, 10, -4 }, { 26296, 10, -4 }, { 27093, 10, -4 }, { 39678, 10, -4 }, { 13056, 10, -4 }, { 75776, 10, -4 }, { 65439, 10, -4 }, { 4358, 10, -4 }, { 8851, 10, -4 }, { -19638, 10, -4 }, { -35663, 10, -4 }, { 13103, 10, -4 }, { -39427, 10, -4 }, { -51141, 10, -4 }, { 22443, 10, -4 }, { -64133, 10, -4 }, { -48977, 10, -4 }, { -74963, 10, -4 }, { -59806, 10, -4 }, { -728, 10, -2 }, { 52764, 10, -4 }, { 3875, 10, -3 }, { 37689, 10, -4 }, { 61814, 10, -4 }, { 38094, 10, -4 }, { 43705, 10, -4 }, { 77788, 10, -4 }, { 74744, 10, -4 }, { 8457, 10, -3 }, { 65888, 10, -4 }, { 74854, 10, -4 }, { 57502, 10, -4 }, { -12273, 10, -4 }, { -39817, 10, -4 }, { -44181, 10, -4 }, { -27465, 10, -4 }, { -30839, 10, -4 }, { -41771, 10, -4 }, { 14267, 10, -4 }, { 273, 10, -3 }, { 21509, 10, -4 }, { 32866, 10, -4 }, { 20267, 10, -4 }, { -65946, 10, -4 }, { -38907, 10, -4 }, { -8508, 10, -3 }, { -58122, 10, -4 }, { -81232, 10, -4 } }, y { { 25418, 10, -4 }, { 31626, 10, -4 }, { 15721, 10, -4 }, { -2274, 10, -3 }, { -17329, 10, -4 }, { 11018, 10, -4 }, { 1671, 10, -3 }, { 4161, 10, -4 }, { -4564, 10, -4 }, { -3522, 10, -4 }, { 3971, 10, -4 }, { 17656, 10, -4 }, { 25043, 10, -4 }, { -207, 10, -4 }, { 5299, 10, -4 }, { -16158, 10, -4 }, { 10465, 10, -4 }, { -13826, 10, -4 }, { 19329, 10, -4 }, { 647, 10, -3 }, { -36629, 10, -4 }, { -6782, 10, -4 }, { -5547, 10, -4 }, { -44687, 10, -4 }, { -7346, 10, -4 }, { -2609, 10, -4 }, { -6206, 10, -4 }, { -1468, 10, -4 }, { -3267, 10, -4 }, { 7616, 10, -4 }, { -12322, 10, -4 }, { -9371, 10, -4 }, { -6456, 10, -4 }, { 32628, 10, -4 }, { 29912, 10, -4 }, { 8882, 10, -4 }, { 14018, 10, -4 }, { -283, 10, -4 }, { -13869, 10, -4 }, { -21038, 10, -4 }, { -23509, 10, -4 }, { 2445, 10, -4 }, { 2255, 10, -3 }, { 1038, 10, -3 }, { 5071, 10, -4 }, { -10865, 10, -4 }, { -14163, 10, -4 }, { -39677, 10, -4 }, { -38245, 10, -4 }, { -41606, 10, -4 }, { -42981, 10, -4 }, { -55377, 10, -4 }, { -962, 10, -3 }, { -1225, 10, -4 }, { -7602, 10, -4 }, { 813, 10, -4 }, { -2379, 10, -4 } }, z { { 1804, 10, -4 }, { -839, 10, -3 }, { -8764, 10, -4 }, { -1104, 10, -4 }, { 13701, 10, -4 }, { 7625, 10, -4 }, { 8306, 10, -4 }, { -322, 10, -4 }, { -1021, 10, -4 }, { -5211, 10, -4 }, { 882, 10, -4 }, { -649, 10, -4 }, { -373, 10, -3 }, { 4053, 10, -4 }, { -482, 10, -3 }, { 3123, 10, -4 }, { 4867, 10, -4 }, { 6185, 10, -4 }, { 3009, 10, -4 }, { 17984, 10, -4 }, { 169, 10, -4 }, { 11401, 10, -4 }, { 1968, 10, -4 }, { -8606, 10, -4 }, { 6714, 10, -4 }, { -11494, 10, -4 }, { -2003, 10, -4 }, { -20211, 10, -4 }, { -15466, 10, -4 }, { 9983, 10, -4 }, { 6696, 10, -4 }, { -10858, 10, -4 }, { -15689, 10, -4 }, { -11455, 10, -4 }, { 5217, 10, -4 }, { 5334, 10, -4 }, { -11359, 10, -4 }, { -8212, 10, -4 }, { 13826, 10, -4 }, { 363, 10, -4 }, { 148, 10, -3 }, { 12009, 10, -4 }, { 4964, 10, -4 }, { 2367, 10, -3 }, { 25095, 10, -4 }, { 5922, 10, -4 }, { 19174, 10, -4 }, { 10627, 10, -4 }, { -2959, 10, -4 }, { -19072, 10, -4 }, { -5715, 10, -4 }, { -7859, 10, -4 }, { 17184, 10, -4 }, { -15338, 10, -4 }, { 1692, 10, -4 }, { -30695, 10, -4 }, { -22254, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01894CCF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 779668, 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 { 45767, 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 { "10763959 59 17167865300522723380", "11135926 11 18411702097673735811", "11227688 84 18197772202989392532", "11719270 70 18411415111858417074", "11991303 11 17822580537147829106", "13402501 40 17967528008892453637", "13862211 1 18409733928925849976", "14068700 675 17346317137691861953", "14840074 17 18273215335622085709", "15131766 46 15504650662136232252", "15183329 4 18130791182838153998", "15537594 2 18060414734122118255", "18681886 176 18410290341728557112", "20028762 73 18273497879597513398", "21033650 10 16298381324131921941", "21054139 6 18272931622039037622", "21344244 246 18340489959400652902", "23559900 14 18264767839194160665", "23569917 315 18341899529244992734", "335352 9 18409739474293047132", "4098825 35 18113893811555780349", "4325135 7 18201722855267490797", "484989 97 18264778833671842522", "5969126 39 18410289199394155469", "59755656 215 18186517696108370363" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57694, 10, -2 }, { 1925, 10, -2 }, { 366, 10, -2 }, { 128, 10, -2 }, { 942, 10, -2 }, { 259, 10, -2 }, { -12, 10, -2 }, { 33, 10, -1 }, { -586, 10, -2 }, { -346, 10, -2 }, { -66, 10, -2 }, { 215, 10, -2 }, { 6, 10, -2 }, { -29, 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 { 1183769, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3352, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 82, 93, 81, 136, 96, 105, 28, 20, 107, 73, 32, 115, 55, 150, 50, 143, 27, 79, 166, 119, 168, 100, 132, 130, 106, 34, 117, 52, 144, 54, 124, 15, 94, 40, 61, 141, 135, 152, 76, 97, 129, 145, 114, 102, 155, 118, 153, 63, 85, 108, 159, 116, 51, 157, 120, 21, 126, 133, 92, 66, 39, 167, 165, 148, 12, 161, 131, 33, 48, 77, 151, 163, 113, 62, 104, 88, 78, 30, 154, 140, 128, 111, 24, 127, 64, 98, 123, 68, 80, 5, 26, 22, 164, 72, 158, 29, 134, 65, 90, 112, 125, 4, 59, 83, 162, 138, 75, 23, 3, 45, 49, 44, 36, 38, 103, 110, 149, 57, 156, 121, 91, 43, 84, 7, 95, 69, 71, 31, 46, 109, 60, 137, 122, 87, 101, 70, 8, 42, 89, 86, 25, 99, 147, 146, 37, 47, 9, 160, 11, 56, 58, 67, 142, 53, 18, 35, 13, 10, 19, 139, 41, 17, 6, 2, 74, 16, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "11 -0.18", "12 -0.14", "13 0.46", "14 -0.09", "17 0.1", "18 0.81", "19 0.5", "2 -0.38", "20 0.3", "21 0.28", "22 0.14", "23 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "4 -0.43", "42 0.37", "43 0.37", "5 -0.57", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.49", "7 -0.73", "8 0.28", "9 0.18" } }, { 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 { 108, 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 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 10 15 16 hydrophobe", "5 1 11 12 14 17 rings", "6 23 25 26 27 28 29 rings", "6 3 8 9 11 12 13 rings" } } }, count { heavy-atom 29, 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 7 } } }