PC-Compounds ::= { { id { id cid 67853010 }, 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, 68, 69 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 19, 26, 15, 61, 15, 17, 7, 9, 13, 7, 8, 37, 38, 39, 40, 11, 15, 41, 10, 14, 12, 16, 18, 42, 43, 13, 17, 44, 21, 45, 22, 46, 23, 47, 48, 49, 20, 25, 50, 24, 51, 52, 22, 53, 54, 27, 28, 31, 55, 56, 32, 33, 29, 30, 29, 57, 30, 58, 59, 60, 62, 63, 64, 34, 65, 35, 66, 36, 67, 36, 68, 69 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 11, bottom 15, below 41, parity any, type tetrahedral }, tetrahedral { center 19, above 1, top 20, bottom 25, below 50, 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, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -39215, 10, -4 }, { 3501, 10, -4 }, { 12184, 10, -4 }, { 18887, 10, -4 }, { 36632, 10, -4 }, { 37648, 10, -4 }, { 39242, 10, -4 }, { 23892, 10, -4 }, { 45469, 10, -4 }, { 39147, 10, -4 }, { 23742, 10, -4 }, { 26225, 10, -4 }, { 24975, 10, -4 }, { 58441, 10, -4 }, { 12852, 10, -4 }, { 46093, 10, -4 }, { 15983, 10, -4 }, { 10527, 10, -4 }, { -44428, 10, -4 }, { -5898, 10, -3 }, { 65137, 10, -4 }, { 59077, 10, -4 }, { 1301, 10, -4 }, { -60391, 10, -4 }, { -42804, 10, -4 }, { -25929, 10, -4 }, { -3386, 10, -4 }, { -7629, 10, -4 }, { -17, 10, -1 }, { -21243, 10, -4 }, { -74902, 10, -4 }, { -43377, 10, -4 }, { -40735, 10, -4 }, { -41881, 10, -4 }, { -39241, 10, -4 }, { -39813, 10, -4 }, { 39502, 10, -4 }, { 45449, 10, -4 }, { 49418, 10, -4 }, { 3236, 10, -3 }, { 2188, 10, -3 }, { 25766, 10, -4 }, { 31777, 10, -4 }, { 16955, 10, -4 }, { 63237, 10, -4 }, { 41541, 10, -4 }, { 2279, 10, -4 }, { 11221, 10, -4 }, { 8042, 10, -4 }, { -38911, 10, -4 }, { -64937, 10, -4 }, { -63257, 10, -4 }, { 75229, 10, -4 }, { 64481, 10, -4 }, { -56558, 10, -4 }, { -54417, 10, -4 }, { 3237, 10, -4 }, { -4168, 10, -4 }, { -19774, 10, -4 }, { -28154, 10, -4 }, { -3632, 10, -4 }, { -78977, 10, -4 }, { -75696, 10, -4 }, { -81099, 10, -4 }, { -45141, 10, -4 }, { -40281, 10, -4 }, { -4236, 10, -3 }, { -37628, 10, -4 }, { -38652, 10, -4 } }, y { { -14193, 10, -4 }, { 216, 10, -2 }, { 4182, 10, -3 }, { -38557, 10, -4 }, { 2865, 10, -4 }, { 27943, 10, -4 }, { 16834, 10, -4 }, { 28081, 10, -4 }, { -4829, 10, -4 }, { -1701, 10, -3 }, { 38581, 10, -4 }, { -1635, 10, -3 }, { -4012, 10, -4 }, { -1969, 10, -4 }, { 31397, 10, -4 }, { -26831, 10, -4 }, { -26406, 10, -4 }, { 38968, 10, -4 }, { -6377, 10, -4 }, { -10552, 10, -4 }, { -11862, 10, -4 }, { -24108, 10, -4 }, { -23153, 10, -4 }, { -25251, 10, -4 }, { 8199, 10, -4 }, { -17133, 10, -4 }, { -11318, 10, -4 }, { -31977, 10, -4 }, { -8308, 10, -4 }, { -28967, 10, -4 }, { -28879, 10, -4 }, { 12171, 10, -4 }, { 17688, 10, -4 }, { 2563, 10, -3 }, { 31147, 10, -4 }, { 35117, 10, -4 }, { 37595, 10, -4 }, { 26691, 10, -4 }, { 16696, 10, -4 }, { 18323, 10, -4 }, { 18277, 10, -4 }, { 48569, 10, -4 }, { 36349, 10, -4 }, { 382, 10, -4 }, { 7535, 10, -4 }, { -3643, 10, -3 }, { 4226, 10, -3 }, { 45982, 10, -4 }, { 29105, 10, -4 }, { -8531, 10, -4 }, { -884, 10, -3 }, { -4193, 10, -4 }, { -9958, 10, -4 }, { -31643, 10, -4 }, { -3173, 10, -3 }, { -27245, 10, -4 }, { -4432, 10, -4 }, { -41219, 10, -4 }, { 1013, 10, -4 }, { -35871, 10, -4 }, { 23906, 10, -4 }, { -22835, 10, -4 }, { -39416, 10, -4 }, { -27287, 10, -4 }, { 5032, 10, -4 }, { 1472, 10, -3 }, { 28729, 10, -4 }, { 38535, 10, -4 }, { 45597, 10, -4 } }, z { { -5821, 10, -4 }, { -6452, 10, -4 }, { -11935, 10, -4 }, { -3985, 10, -4 }, { -8125, 10, -4 }, { -2624, 10, -4 }, { -13131, 10, -4 }, { 4392, 10, -4 }, { -897, 10, -4 }, { 1693, 10, -4 }, { 15653, 10, -4 }, { -4228, 10, -4 }, { -10187, 10, -4 }, { 3501, 10, -4 }, { -554, 10, -3 }, { 903, 10, -3 }, { -4287, 10, -4 }, { 23229, 10, -4 }, { 4918, 10, -4 }, { 7547, 10, -4 }, { 1076, 10, -3 }, { 13494, 10, -4 }, { -4705, 10, -4 }, { 11545, 10, -4 }, { 1286, 10, -4 }, { -5456, 10, -4 }, { 1, 10, -1 }, { -10788, 10, -4 }, { 625, 10, -4 }, { -11162, 10, -4 }, { 14299, 10, -4 }, { -12073, 10, -4 }, { 11298, 10, -4 }, { -1542, 10, -3 }, { 7953, 10, -4 }, { -5408, 10, -4 }, { -7497, 10, -4 }, { 4987, 10, -4 }, { -17192, 10, -4 }, { -21531, 10, -4 }, { 8861, 10, -4 }, { 1159, 10, -3 }, { 22777, 10, -4 }, { -15959, 10, -4 }, { 142, 10, -3 }, { 11287, 10, -4 }, { 16836, 10, -4 }, { 31606, 10, -4 }, { 27277, 10, -4 }, { 1419, 10, -3 }, { -1518, 10, -4 }, { 15402, 10, -4 }, { 14325, 10, -4 }, { 19162, 10, -4 }, { 3581, 10, -4 }, { 20515, 10, -4 }, { 6164, 10, -4 }, { -15338, 10, -4 }, { 5316, 10, -4 }, { -15919, 10, -4 }, { -12778, 10, -4 }, { 22466, 10, -4 }, { 17151, 10, -4 }, { 5417, 10, -4 }, { -20071, 10, -4 }, { 21743, 10, -4 }, { -25818, 10, -4 }, { 15748, 10, -4 }, { -8012, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040B5AD200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 920825, 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 { 61047, 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 { "10439779 11 18342167826311342860", "10939801 23 18338236072395963084", "12107698 1 18334859441848031251", "12422481 6 18042965368139834550", "12925494 130 18339077087053691641", "12978246 48 18413110567420138397", "13165053 182 12170487122165147602", "13560911 43 18336831990897576089", "14117953 113 18052257297903762220", "14415360 78 17756413869504921581", "14466204 15 18339077099347418498", "14725015 67 18333731338781162795", "15001296 14 18196937888063744954", "17980427 23 17774147028859428030", "20764821 26 18410570712529485532", "3388396 114 17552614256008354749", "350125 39 18412270558122653013", "4144715 1 18262245400078978539", "437795 96 18118398441416574773", "5104073 3 18192434074126788851", "5776283 40 17832724730648074212", "6371009 1 18341320146133877447" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7124, 10, -1 }, { 1555, 10, -2 }, { 617, 10, -2 }, { 149, 10, -2 }, { 684, 10, -2 }, { 394, 10, -2 }, { -33, 10, -2 }, { -781, 10, -2 }, { -572, 10, -2 }, { 48, 10, -2 }, { -69, 10, -2 }, { 29, 10, -2 }, { 71, 10, -2 }, { 83, 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 { 1529276, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3925, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 215, 137, 31, 176, 134, 219, 63, 68, 111, 74, 167, 82, 83, 233, 101, 79, 192, 100, 164, 143, 237, 151, 189, 209, 72, 211, 44, 132, 213, 113, 21, 97, 24, 69, 149, 152, 228, 172, 196, 147, 200, 38, 43, 81, 60, 128, 89, 178, 116, 157, 48, 108, 78, 121, 123, 95, 245, 47, 71, 126, 110, 242, 120, 179, 250, 22, 76, 184, 29, 227, 244, 41, 199, 136, 114, 180, 92, 163, 159, 183, 208, 57, 90, 174, 125, 204, 168, 240, 86, 212, 32, 45, 222, 115, 131, 50, 190, 17, 223, 203, 64, 232, 150, 106, 141, 161, 33, 53, 84, 91, 118, 62, 59, 99, 166, 206, 112, 66, 77, 109, 248, 56, 185, 42, 214, 54, 188, 23, 207, 198, 36, 37, 229, 127, 96, 171, 67, 107, 135, 210, 138, 39, 55, 46, 15, 16, 51, 139, 26, 158, 6, 103, 61, 27, 133, 169, 226, 87, 155, 18, 94, 225, 170, 243, 19, 142, 2, 234, 165, 144, 13, 102, 156, 221, 52, 117, 7, 205, 85, 12, 236, 35, 153, 217, 216, 104, 197, 122, 246, 181, 187, 201, 145, 3, 247, 195, 194, 5, 98, 30, 186, 238, 70, 191, 34, 239, 182, 11, 162, 28, 230, 129, 73, 146, 93, 148, 8, 235, 88, 40, 105, 224, 173, 241, 14, 202, 160, 80, 124, 220, 140, 193, 154, 75, 231, 58, 130, 177, 25, 249, 65, 20, 10, 119, 218, 175, 9, 49, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.36", "12 -0.09", "13 -0.3", "14 -0.15", "15 0.66", "16 -0.15", "17 0.57", "19 0.42", "2 -0.65", "21 -0.15", "22 -0.15", "23 0.09", "25 -0.14", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "5 0.05", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "61 0.5", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.26", "8 0.06", "9 -0.15" } }, { 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 { 12, 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 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 5 cation", "3 2 3 15 anion", "5 5 9 10 12 13 rings", "6 23 26 27 28 29 30 rings", "6 25 32 33 34 35 36 rings", "6 9 10 14 16 21 22 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }