PC-Compounds ::= { { id { id cid 54713977 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 21, 23, 23, 23 }, aid2 { 20, 48, 22, 49, 21, 11, 13, 38, 14, 21, 23, 7, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 34, 35, 18, 36, 37, 16, 17, 15, 16, 19, 20, 39, 19, 40, 41, 42, 43, 44, 22, 22, 45, 46, 47 }, order { single, single, single, 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, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { 47483, 10, -4 }, { 68829, 10, -4 }, { 6316, 10, -3 }, { -7924, 10, -4 }, { 40084, 10, -4 }, { -57968, 10, -4 }, { -44891, 10, -4 }, { -7087, 10, -3 }, { -32374, 10, -4 }, { -83559, 10, -4 }, { -1945, 10, -3 }, { -96115, 10, -4 }, { 5161, 10, -4 }, { 29089, 10, -4 }, { 3167, 10, -3 }, { 15736, 10, -4 }, { 7747, 10, -4 }, { -108762, 10, -4 }, { 20919, 10, -4 }, { 45564, 10, -4 }, { 53378, 10, -4 }, { 55752, 10, -4 }, { 37337, 10, -4 }, { -58066, 10, -4 }, { -58004, 10, -4 }, { -44504, 10, -4 }, { -44914, 10, -4 }, { -70679, 10, -4 }, { -71111, 10, -4 }, { -32575, 10, -4 }, { -32549, 10, -4 }, { -83627, 10, -4 }, { -83547, 10, -4 }, { -19348, 10, -4 }, { -19326, 10, -4 }, { -96177, 10, -4 }, { -96084, 10, -4 }, { -9399, 10, -4 }, { 1335, 10, -3 }, { -148, 10, -4 }, { -109165, 10, -4 }, { -109257, 10, -4 }, { -117613, 10, -4 }, { 22619, 10, -4 }, { 31705, 10, -4 }, { 31707, 10, -4 }, { 46584, 10, -4 }, { 57072, 10, -4 }, { 74574, 10, -4 } }, y { { -26805, 10, -4 }, { -8915, 10, -4 }, { 1774, 10, -3 }, { 5232, 10, -4 }, { 14547, 10, -4 }, { 3818, 10, -4 }, { -415, 10, -3 }, { -4406, 10, -4 }, { 4686, 10, -4 }, { 4142, 10, -4 }, { -3451, 10, -4 }, { -4588, 10, -4 }, { 657, 10, -4 }, { 5348, 10, -4 }, { -8477, 10, -4 }, { 9765, 10, -4 }, { -12985, 10, -4 }, { 3844, 10, -4 }, { -17537, 10, -4 }, { -1314, 10, -3 }, { 10247, 10, -4 }, { -4469, 10, -4 }, { 28896, 10, -4 }, { 9724, 10, -4 }, { 11041, 10, -4 }, { -10964, 10, -4 }, { -10406, 10, -4 }, { -10573, 10, -4 }, { -11318, 10, -4 }, { 11214, 10, -4 }, { 11293, 10, -4 }, { 10578, 10, -4 }, { 10727, 10, -4 }, { -9839, 10, -4 }, { -9905, 10, -4 }, { -10833, 10, -4 }, { -11342, 10, -4 }, { 15267, 10, -4 }, { 20372, 10, -4 }, { -20439, 10, -4 }, { 9964, 10, -4 }, { 10507, 10, -4 }, { -2592, 10, -4 }, { -28279, 10, -4 }, { 31533, 10, -4 }, { 31538, 10, -4 }, { 34739, 10, -4 }, { -28464, 10, -4 }, { -1065, 10, -4 } }, z { { 8, 10, -4 }, { 18, 10, -4 }, { -4, 10, -4 }, { 12, 10, -4 }, { 17, 10, -4 }, { -61, 10, -3 }, { -1, 10, -3 }, { 119, 10, -4 }, { 61, 10, -4 }, { 117, 10, -4 }, { 3, 10, -4 }, { -73, 10, -4 }, { 9, 10, -4 }, { 15, 10, -4 }, { 5, 10, -4 }, { 17, 10, -4 }, { -3, 10, -4 }, { 253, 10, -4 }, { -5, 10, -4 }, { 7, 10, -4 }, { 8, 10, -4 }, { 12, 10, -4 }, { 22, 10, -4 }, { -9859, 10, -4 }, { 7655, 10, -4 }, { -8596, 10, -4 }, { 9, 10, -1 }, { 9189, 10, -4 }, { -8396, 10, -4 }, { 8881, 10, -4 }, { -8701, 10, -4 }, { 8996, 10, -4 }, { -8653, 10, -4 }, { -8911, 10, -4 }, { 887, 10, -3 }, { -9082, 10, -4 }, { 8561, 10, -4 }, { 17, 10, -4 }, { 25, 10, -4 }, { -12, 10, -4 }, { 9321, 10, -4 }, { -8418, 10, -4 }, { 103, 10, -4 }, { -13, 10, -4 }, { 9028, 10, -4 }, { -8984, 10, -4 }, { 25, 10, -4 }, { 11, 10, -4 }, { 2, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342DE7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 516816, 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 { 50785, 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 { "10299344 5 18131068239084619175", "10411042 1 18050285870094349746", "11315181 36 18272936030215548803", "11719270 70 17989487403171825863", "12089408 11 17846498124536329607", "12236239 1 17989488523851697852", "13533116 47 18343300349226808098", "13885169 127 18334576812194881101", "14170010 4 18334013903993783636", "14251764 18 17988927765354964617", "14251764 46 18412544305772716227", "14933364 13 18408603661322233589", "15419008 47 17385434428561184973", "15510794 2 18186805795322798955", "15840311 113 18410577309678055212", "16120349 18 18411416237619740501", "20157964 124 18410856568245561418", "20771845 140 16486968445503960398", "21267235 1 18341052930126595446", "21315763 28 18411981335077707401", "22224240 67 17894911837236081011", "232437 2 18411982473834988407", "255183 451 17914063001988763054", "335352 9 18410862058363954342", "33684 2 18410573980861765099", "4073 2 18041565844219478915", "4325135 7 18343864420657076605", "439807 62 18272370867520975073", "5283156 175 17917713487707743171", "59520757 100 16226341407957839563", "67123 10 18411418424369718487", "8209 1 18410575085665327279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44576, 10, -2 }, { 287, 10, -1 }, { 194, 10, -2 }, { 6, 10, -1 }, { 8625, 10, -2 }, { 34, 10, -2 }, { 0, 10, 0 }, { 157, 10, -2 }, { -9, 10, -2 }, { -479, 10, -2 }, { 0, 10, 0 }, { 9, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 91427, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2576, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 193, 169, 77, 124, 76, 200, 149, 51, 162, 191, 15, 237, 14, 234, 185, 107, 80, 89, 98, 112, 158, 122, 24, 48, 141, 175, 68, 157, 133, 10, 190, 240, 57, 45, 73, 205, 165, 95, 94, 6, 12, 187, 96, 229, 108, 208, 131, 102, 230, 17, 53, 59, 35, 239, 20, 159, 38, 54, 192, 66, 140, 86, 188, 178, 49, 125, 109, 223, 8, 118, 231, 177, 189, 33, 206, 65, 21, 74, 113, 34, 18, 150, 228, 167, 30, 111, 36, 135, 163, 110, 13, 170, 25, 222, 232, 164, 75, 166, 153, 88, 184, 92, 41, 160, 202, 174, 142, 85, 79, 115, 55, 83, 104, 181, 221, 203, 138, 40, 37, 32, 69, 137, 132, 207, 123, 47, 127, 87, 56, 176, 130, 147, 39, 212, 173, 42, 152, 114, 146, 235, 84, 226, 171, 60, 154, 182, 101, 70, 136, 91, 155, 168, 199, 197, 22, 31, 62, 196, 19, 161, 242, 93, 219, 16, 100, 2, 156, 214, 106, 119, 218, 7, 99, 52, 134, 4, 143, 128, 103, 117, 139, 116, 3, 72, 120, 194, 29, 78, 213, 64, 236, 61, 46, 148, 186, 26, 71, 183, 204, 82, 97, 172, 27, 220, 121, 179, 126, 180, 241, 90, 28, 129, 63, 43, 209, 217, 9, 58, 224, 225, 67, 201, 50, 81, 44, 243, 23, 211, 11, 233, 238, 151, 145, 144, 5, 227, 215, 105, 210, 198, 216, 195 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.53", "11 0.37", "13 0.1", "14 0.12", "15 0.03", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.53", "20 0.05", "21 0.62", "22 0.09", "23 0.3", "3 -0.57", "38 0.4", "39 0.15", "4 -0.87", "40 0.15", "44 0.15", "48 0.45", "49 0.45", "5 -0.48" } }, { 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 { 8, 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 { "10", "1 1 donor", "1 18 hydrophobe", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 6 7 9 hydrophobe", "3 8 10 12 hydrophobe", "6 13 14 15 16 17 19 rings", "6 5 14 15 20 21 22 rings" } } }, count { heavy-atom 23, 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 30 } } }