PC-Compounds ::= { { id { id cid 3086156 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 8, 42, 14, 59, 20, 62, 5, 6, 10, 28, 7, 11, 29, 9, 30, 31, 8, 32, 33, 9, 34, 35, 36, 12, 37, 38, 14, 15, 20, 39, 40, 16, 17, 21, 22, 18, 19, 41, 18, 19, 23, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 24, 55, 56, 25, 57, 58, 26, 60, 61, 27, 63, 64, 65, 66, 67 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 10, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 11, bottom 7, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 9, bottom 7, below 34, parity counterclockwise, 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 }, conformers { { x { { 35734, 10, -4 }, { 4121, 10, -4 }, { 65503, 10, -4 }, { 33123, 10, -4 }, { 20004, 10, -4 }, { 44385, 10, -4 }, { 22127, 10, -4 }, { 33378, 10, -4 }, { 46369, 10, -4 }, { 37516, 10, -4 }, { 8152, 10, -4 }, { 49551, 10, -4 }, { -25447, 10, -4 }, { 831, 10, -4 }, { 4647, 10, -4 }, { -13501, 10, -4 }, { -38534, 10, -4 }, { -9995, 10, -4 }, { -618, 10, -3 }, { 54183, 10, -4 }, { -28065, 10, -4 }, { -22371, 10, -4 }, { -43382, 10, -4 }, { -56686, 10, -4 }, { -61449, 10, -4 }, { -74693, 10, -4 }, { -79322, 10, -4 }, { 31372, 10, -4 }, { 17592, 10, -4 }, { 53899, 10, -4 }, { 41576, 10, -4 }, { 12875, 10, -4 }, { 2455, 10, -3 }, { 30416, 10, -4 }, { 53914, 10, -4 }, { 5049, 10, -3 }, { 29432, 10, -4 }, { 39816, 10, -4 }, { 47196, 10, -4 }, { 5814, 10, -3 }, { 10189, 10, -4 }, { 27393, 10, -4 }, { -37344, 10, -4 }, { -4656, 10, -3 }, { -15597, 10, -4 }, { -8429, 10, -4 }, { 46307, 10, -4 }, { 57053, 10, -4 }, { -19628, 10, -4 }, { -29868, 10, -4 }, { -36875, 10, -4 }, { -1303, 10, -3 }, { -21368, 10, -4 }, { -3038, 10, -3 }, { -44704, 10, -4 }, { -35803, 10, -4 }, { -64354, 10, -4 }, { -55601, 10, -4 }, { -2036, 10, -4 }, { -62642, 10, -4 }, { -53819, 10, -4 }, { 68234, 10, -4 }, { -82398, 10, -4 }, { -73578, 10, -4 }, { -8083, 10, -3 }, { -71975, 10, -4 }, { -88807, 10, -4 } }, y { { -40634, 10, -4 }, { -2471, 10, -4 }, { 3014, 10, -3 }, { -4706, 10, -4 }, { -12274, 10, -4 }, { -14791, 10, -4 }, { -22352, 10, -4 }, { -322, 10, -2 }, { -24977, 10, -4 }, { 5288, 10, -4 }, { -29, 10, -2 }, { 13342, 10, -4 }, { 23812, 10, -4 }, { 1522, 10, -4 }, { 1282, 10, -4 }, { 14309, 10, -4 }, { 17842, 10, -4 }, { 10127, 10, -4 }, { 9886, 10, -4 }, { 22993, 10, -4 }, { 27538, 10, -4 }, { 37111, 10, -4 }, { 4782, 10, -4 }, { -231, 10, -4 }, { -13368, 10, -4 }, { -1793, 10, -3 }, { -31141, 10, -4 }, { 1004, 10, -4 }, { -18548, 10, -4 }, { -10071, 10, -4 }, { -20323, 10, -4 }, { -27942, 10, -4 }, { -17361, 10, -4 }, { -386, 10, -2 }, { -32351, 10, -4 }, { -20128, 10, -4 }, { 1236, 10, -3 }, { 207, 10, -4 }, { 18925, 10, -4 }, { 7028, 10, -4 }, { -1786, 10, -4 }, { -452, 10, -2 }, { 16156, 10, -4 }, { 2529, 10, -3 }, { 13515, 10, -4 }, { 12882, 10, -4 }, { 3019, 10, -3 }, { 1761, 10, -3 }, { 33072, 10, -4 }, { 18793, 10, -4 }, { 34012, 10, -4 }, { 41572, 10, -4 }, { 35738, 10, -4 }, { 44432, 10, -4 }, { 6179, 10, -4 }, { -3028, 10, -4 }, { 7473, 10, -4 }, { -1575, 10, -4 }, { 159, 10, -3 }, { -12068, 10, -4 }, { -211, 10, -2 }, { 36208, 10, -4 }, { -10318, 10, -4 }, { -1907, 10, -3 }, { -30271, 10, -4 }, { -3905, 10, -3 }, { -34209, 10, -4 } }, z { { -14789, 10, -4 }, { 26485, 10, -4 }, { -4097, 10, -4 }, { 8121, 10, -4 }, { 4657, 10, -4 }, { 11086, 10, -4 }, { -6805, 10, -4 }, { -3563, 10, -4 }, { -104, 10, -4 }, { -2667, 10, -4 }, { 2863, 10, -4 }, { 1962, 10, -4 }, { -2781, 10, -4 }, { 13882, 10, -4 }, { -9974, 10, -4 }, { -772, 10, -4 }, { 3328, 10, -4 }, { 12065, 10, -4 }, { -1179, 10, -3 }, { -8859, 10, -4 }, { -17575, 10, -4 }, { 4557, 10, -4 }, { -3163, 10, -4 }, { 2582, 10, -4 }, { -3664, 10, -4 }, { 2474, 10, -4 }, { -346, 10, -3 }, { 17351, 10, -4 }, { 13376, 10, -4 }, { 13613, 10, -4 }, { 20161, 10, -4 }, { -8736, 10, -4 }, { -16263, 10, -4 }, { 4835, 10, -4 }, { 2909, 10, -4 }, { -9037, 10, -4 }, { -4802, 10, -4 }, { -12094, 10, -4 }, { 11106, 10, -4 }, { 4383, 10, -4 }, { -18779, 10, -4 }, { -16823, 10, -4 }, { 14105, 10, -4 }, { 2396, 10, -4 }, { 20735, 10, -4 }, { -21965, 10, -4 }, { -11313, 10, -4 }, { -1795, 10, -3 }, { -21878, 10, -4 }, { -23908, 10, -4 }, { -18459, 10, -4 }, { 933, 10, -4 }, { 15381, 10, -4 }, { 2985, 10, -4 }, { -13941, 10, -4 }, { -1856, 10, -4 }, { 1097, 10, -4 }, { 13416, 10, -4 }, { 32824, 10, -4 }, { -14487, 10, -4 }, { -2154, 10, -4 }, { -11187, 10, -4 }, { 784, 10, -4 }, { 1332, 10, -3 }, { -14267, 10, -4 }, { -1638, 10, -4 }, { 1058, 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 "002F174C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 61879, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56225, 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 { "11497681 19 18411420617774141847", "11963148 33 18339352076187134983", "12623949 98 18202009806749848375", "14787075 74 18260267455864304905", "15152005 290 18265053725598578532", "17349148 13 16226623865917349353", "17492 89 18268148664859257590", "17844677 252 18195251009820758288", "21774942 28 12469172672627618079", "22149856 69 18202289082803160115", "23559900 14 17982160128676441200", "2838139 119 8286206033558514731", "34797466 226 18263922146747431685", "46194498 28 18337953385995596326", "5104073 3 17843392990743561682", "7495541 125 18059564767903465793", "7970288 3 18411134767239184207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53804, 10, -2 }, { 1688, 10, -2 }, { 445, 10, -2 }, { 137, 10, -2 }, { 2023, 10, -2 }, { 88, 10, -2 }, { 33, 10, -2 }, { 906, 10, -2 }, { -19, 10, -1 }, { -91, 10, -2 }, { -149, 10, -2 }, { -39, 10, -2 }, { -7, 10, -2 }, { -4, 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 { 108222, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3154, 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 { 2, 192, 178, 121, 198, 74, 217, 220, 105, 239, 231, 224, 33, 75, 214, 146, 94, 190, 236, 71, 118, 235, 180, 132, 216, 63, 131, 186, 185, 69, 193, 191, 150, 228, 170, 37, 125, 21, 203, 120, 202, 241, 67, 167, 183, 50, 215, 209, 188, 227, 145, 99, 222, 243, 156, 238, 78, 199, 205, 48, 116, 128, 123, 27, 195, 246, 142, 16, 153, 134, 240, 31, 30, 24, 212, 226, 110, 122, 72, 157, 98, 169, 92, 51, 174, 234, 19, 160, 229, 101, 102, 211, 133, 60, 112, 136, 187, 206, 83, 40, 137, 225, 158, 25, 43, 201, 127, 100, 230, 86, 90, 210, 179, 55, 208, 176, 41, 175, 144, 162, 219, 233, 45, 77, 93, 66, 52, 104, 197, 166, 130, 181, 23, 147, 237, 184, 109, 13, 177, 38, 117, 232, 96, 42, 39, 151, 172, 80, 18, 46, 171, 59, 218, 242, 76, 168, 36, 79, 207, 106, 65, 111, 91, 87, 152, 64, 103, 164, 95, 196, 6, 62, 200, 15, 154, 28, 173, 138, 73, 129, 58, 107, 68, 7, 223, 245, 53, 163, 44, 204, 135, 165, 84, 155, 114, 11, 49, 189, 119, 194, 61, 141, 159, 113, 182, 88, 244, 124, 47, 56, 148, 29, 57, 70, 140, 221, 149, 5, 108, 89, 143, 9, 161, 247, 126, 97, 213, 82, 26, 139, 12, 22, 115, 8, 20, 54, 32, 14, 17, 81, 10, 34, 85, 4, 3, 1, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "11 -0.14", "13 0.14", "14 0.08", "15 -0.15", "16 -0.14", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.28", "3 -0.68", "41 0.15", "42 0.4", "45 0.15", "46 0.15", "5 0.14", "59 0.45", "62 0.4", "8 0.28" } }, { 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 { 112, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 27 hydrophobe", "1 3 acceptor", "1 3 donor", "3 13 17 23 hydrophobe", "3 13 21 22 hydrophobe", "3 24 25 26 hydrophobe", "6 11 14 15 16 18 19 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }