PC-Compounds ::= { { id { id cid 121887 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 10, 12, 14, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30 }, aid2 { 7, 8, 9, 11, 8, 13, 14, 15, 13, 16, 17, 18, 25, 26, 23, 39, 24, 40, 27, 44, 31, 32, 45, 46, 47, 25, 28, 29, 28, 32, 42, 29, 30, 31, 32, 43, 24, 25, 33, 26, 34, 35, 27, 36, 37, 38, 30, 41, 31 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 23, above 5, top 25, bottom 24, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 6, top 23, bottom 26, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 19, bottom 23, below 35, parity any, type tetrahedral }, tetrahedral { center 26, above 4, top 24, bottom 27, below 36, 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 }, conformers { { x { { 27103, 10, -4 }, { 52166, 10, -4 }, { 52291, 10, -4 }, { -4254, 10, -4 }, { -20826, 10, -4 }, { 872, 10, -4 }, { 19003, 10, -4 }, { 39334, 10, -4 }, { 17463, 10, -4 }, { -64431, 10, -4 }, { 31331, 10, -4 }, { -68196, 10, -4 }, { 4564, 10, -3 }, { 58963, 10, -4 }, { 61437, 10, -4 }, { 39612, 10, -4 }, { 60185, 10, -4 }, { 60558, 10, -4 }, { -26341, 10, -4 }, { -47001, 10, -4 }, { -35116, 10, -4 }, { -66218, 10, -4 }, { -12012, 10, -4 }, { 1885, 10, -4 }, { -16221, 10, -4 }, { 7239, 10, -4 }, { 14493, 10, -4 }, { -39835, 10, -4 }, { -23973, 10, -4 }, { -45011, 10, -4 }, { -59205, 10, -4 }, { -60932, 10, -4 }, { -11513, 10, -4 }, { 8137, 10, -4 }, { -20174, 10, -4 }, { 13697, 10, -4 }, { 774, 10, -3 }, { 22985, 10, -4 }, { -21879, 10, -4 }, { -2304, 10, -4 }, { -14003, 10, -4 }, { -4232, 10, -3 }, { -76344, 10, -4 }, { 9868, 10, -4 }, { 64424, 10, -4 }, { 40915, 10, -4 }, { 65766, 10, -4 } }, y { { 24062, 10, -4 }, { 9691, 10, -4 }, { -16418, 10, -4 }, { -4748, 10, -4 }, { -24449, 10, -4 }, { -32731, 10, -4 }, { 1064, 10, -3 }, { 18832, 10, -4 }, { 31552, 10, -4 }, { 25265, 10, -4 }, { 32581, 10, -4 }, { -20953, 10, -4 }, { -3519, 10, -4 }, { 17244, 10, -4 }, { 6987, 10, -4 }, { -26091, 10, -4 }, { -23745, 10, -4 }, { -13305, 10, -4 }, { 862, 10, -4 }, { -12054, 10, -4 }, { 21441, 10, -4 }, { 208, 10, -3 }, { -14598, 10, -4 }, { -19953, 10, -4 }, { -9673, 10, -4 }, { -9895, 10, -4 }, { 1802, 10, -4 }, { -513, 10, -4 }, { 14359, 10, -4 }, { 12112, 10, -4 }, { 14198, 10, -4 }, { -11065, 10, -4 }, { -6359, 10, -4 }, { -21077, 10, -4 }, { -17729, 10, -4 }, { -14612, 10, -4 }, { 7354, 10, -4 }, { -1752, 10, -4 }, { -31332, 10, -4 }, { -39007, 10, -4 }, { 18448, 10, -4 }, { -21041, 10, -4 }, { 2821, 10, -4 }, { 36774, 10, -4 }, { 25225, 10, -4 }, { -34342, 10, -4 }, { -31552, 10, -4 } }, z { { 12, 10, -3 }, { -5524, 10, -4 }, { 8214, 10, -4 }, { 7628, 10, -4 }, { -17457, 10, -4 }, { -3347, 10, -4 }, { 4131, 10, -4 }, { -9048, 10, -4 }, { -10495, 10, -4 }, { 1138, 10, -4 }, { 11734, 10, -4 }, { 5092, 10, -4 }, { 1102, 10, -4 }, { 7049, 10, -4 }, { -17006, 10, -4 }, { 10843, 10, -4 }, { -3834, 10, -4 }, { 20341, 10, -4 }, { 1015, 10, -4 }, { 3202, 10, -4 }, { -17, 10, -3 }, { 3114, 10, -4 }, { -12463, 10, -4 }, { -963, 10, -3 }, { 1299, 10, -4 }, { 513, 10, -4 }, { -599, 10, -3 }, { 1873, 10, -4 }, { -21, 10, -3 }, { 1135, 10, -4 }, { 1744, 10, -4 }, { 3888, 10, -4 }, { -19674, 10, -4 }, { -18534, 10, -4 }, { 76, 10, -2 }, { 7998, 10, -4 }, { -12577, 10, -4 }, { -11891, 10, -4 }, { -10676, 10, -4 }, { -10061, 10, -4 }, { -1143, 10, -4 }, { 3639, 10, -4 }, { 3611, 10, -4 }, { -7139, 10, -4 }, { 5407, 10, -4 }, { 15984, 10, -4 }, { -1802, 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 "0001DC1F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -73707, 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 { 106816, 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 17822005415383523205", "11578080 2 16914803998018203624", "11719270 70 18272368633742497911", "12166972 35 18411422842699615537", "12236239 1 18260548913766011043", "12788726 201 18060148600673955312", "13533116 47 18261110794299164002", "13782708 43 15936963042455076858", "13785724 45 17978793411594360890", "14251764 18 18260828207279039538", "14955137 171 18340204068864986026", "15183329 4 18411707564697696168", "1577012 14 18335423460752417213", "15849732 13 18271802385449254918", "21421861 104 18115009859029198928", "21703447 108 17411602989531574546", "23559900 14 18113901606441128025", "3004659 81 18261678082865613386", "350125 39 18411700993434240749", "4073 2 17895764031360897762", "4144715 1 18334587819373355723", "5104073 3 18409457977440547785", "67856867 119 18409446973486388979", "8509985 295 18410855447902876884", "9996256 80 18410576214709099631" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56213, 10, -2 }, { 1806, 10, -2 }, { 354, 10, -2 }, { 116, 10, -2 }, { 499, 10, -2 }, { 47, 10, -2 }, { 7, 10, -2 }, { 73, 10, -2 }, { -346, 10, -2 }, { -178, 10, -2 }, { 12, 10, -2 }, { -152, 10, -2 }, { -32, 10, -2 }, { -108, 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 { 1147649, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3272, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 201, 47, 89, 52, 215, 38, 44, 39, 137, 152, 121, 40, 98, 154, 270, 23, 189, 104, 171, 212, 11, 50, 208, 60, 97, 6, 145, 139, 240, 49, 27, 218, 207, 264, 165, 101, 124, 187, 82, 41, 3, 166, 211, 92, 81, 178, 56, 146, 26, 222, 106, 31, 220, 176, 53, 241, 125, 34, 243, 142, 120, 169, 19, 22, 151, 63, 167, 216, 123, 195, 143, 13, 59, 221, 250, 12, 73, 244, 269, 161, 68, 233, 155, 162, 179, 254, 99, 153, 45, 122, 71, 157, 183, 91, 16, 268, 182, 111, 118, 203, 93, 112, 228, 135, 35, 232, 252, 127, 80, 67, 18, 194, 79, 126, 32, 257, 223, 29, 147, 172, 114, 150, 85, 58, 265, 263, 213, 117, 226, 217, 9, 262, 76, 173, 140, 248, 88, 236, 190, 144, 132, 219, 229, 181, 156, 115, 196, 2, 186, 158, 25, 225, 78, 8, 72, 94, 75, 204, 235, 55, 107, 62, 188, 116, 95, 77, 253, 36, 251, 110, 87, 141, 5, 48, 170, 37, 57, 199, 245, 266, 96, 192, 267, 138, 174, 198, 10, 100, 255, 227, 184, 103, 231, 74, 168, 185, 21, 90, 247, 163, 237, 7, 164, 234, 259, 119, 65, 17, 148, 54, 206, 84, 210, 175, 197, 214, 133, 177, 113, 200, 14, 20, 224, 108, 43, 191, 209, 128, 86, 246, 66, 28, 30, 261, 149, 70, 109, 238, 102, 136, 180, 105, 51, 24, 129, 205, 160, 202, 46, 64, 4, 230, 61, 42, 258, 83, 242, 15, 249, 256, 159, 33, 260, 130, 239, 69, 193, 134, 131 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.51", "10 -0.57", "11 -0.7", "12 -0.57", "13 -0.54", "14 -0.77", "15 -0.7", "16 -0.77", "17 -0.77", "18 -0.7", "19 0.05", "2 1.51", "20 -0.49", "21 -0.57", "22 -0.49", "23 0.28", "24 0.28", "25 0.54", "26 0.28", "27 0.28", "28 -0.09", "29 0.04", "3 1.51", "30 0.14", "31 0.72", "32 0.69", "39 0.4", "4 -0.56", "40 0.4", "41 0.15", "42 0.37", "43 0.37", "44 0.5", "45 0.5", "46 0.5", "47 0.5", "5 -0.68", "6 -0.68", "7 -0.55", "8 -0.54", "9 -0.77" } }, { 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 { "21", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 18 acceptor", "1 20 donor", "1 22 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 9 acceptor", "3 19 21 29 cation", "4 3 16 17 18 anion", "5 19 21 28 29 30 rings", "5 4 23 24 25 26 rings", "6 20 22 28 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }