PC-Compounds ::= { { id { id cid 53364462 }, 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 }, element { f, f, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28 }, aid2 { 26, 27, 14, 8, 12, 14, 6, 14, 18, 7, 21, 9, 13, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 36, 37, 15, 38, 39, 16, 17, 19, 40, 20, 41, 21, 42, 22, 43, 22, 44, 23, 45, 24, 25, 27, 46, 26, 47, 28, 28, 48 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 13, below 29, 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 }, conformers { { x { { 64288, 10, -4 }, { 54946, 10, -4 }, { -14257, 10, -4 }, { -25439, 10, -4 }, { -2435, 10, -4 }, { -849, 10, -4 }, { 11893, 10, -4 }, { -29992, 10, -4 }, { -36322, 10, -4 }, { -47056, 10, -4 }, { -41582, 10, -4 }, { -35452, 10, -4 }, { -39472, 10, -4 }, { -14507, 10, -4 }, { -31913, 10, -4 }, { -29217, 10, -4 }, { -27592, 10, -4 }, { 9782, 10, -4 }, { -22201, 10, -4 }, { -20575, 10, -4 }, { 18548, 10, -4 }, { -17878, 10, -4 }, { 32542, 10, -4 }, { 36993, 10, -4 }, { 41762, 10, -4 }, { 55434, 10, -4 }, { 50666, 10, -4 }, { 59886, 10, -4 }, { -21348, 10, -4 }, { -28446, 10, -4 }, { -40521, 10, -4 }, { -50563, 10, -4 }, { -55726, 10, -4 }, { -33926, 10, -4 }, { -49563, 10, -4 }, { -43138, 10, -4 }, { -30737, 10, -4 }, { -4708, 10, -3 }, { -4513, 10, -3 }, { -3279, 10, -3 }, { -29604, 10, -4 }, { 10987, 10, -4 }, { -20159, 10, -4 }, { -17204, 10, -4 }, { -12423, 10, -4 }, { 29971, 10, -4 }, { 38469, 10, -4 }, { 7053, 10, -3 } }, y { { 21373, 10, -4 }, { -2499, 10, -3 }, { 3726, 10, -4 }, { 12768, 10, -4 }, { 7588, 10, -4 }, { 14074, 10, -4 }, { 13132, 10, -4 }, { 7814, 10, -4 }, { 19179, 10, -4 }, { 26725, 10, -4 }, { 31516, 10, -4 }, { 20066, 10, -4 }, { -4147, 10, -4 }, { 754, 10, -3 }, { -16799, 10, -4 }, { -2043, 10, -3 }, { -24915, 10, -4 }, { 3065, 10, -4 }, { -32178, 10, -4 }, { -36661, 10, -4 }, { 6474, 10, -4 }, { -40293, 10, -4 }, { 3655, 10, -4 }, { -9551, 10, -4 }, { 14102, 10, -4 }, { 11342, 10, -4 }, { -12311, 10, -4 }, { -1864, 10, -4 }, { 4251, 10, -4 }, { 26307, 10, -4 }, { 15355, 10, -4 }, { 353, 10, -2 }, { 20223, 10, -4 }, { 39169, 10, -4 }, { 36257, 10, -4 }, { 13001, 10, -4 }, { 24049, 10, -4 }, { -2509, 10, -4 }, { -5669, 10, -4 }, { -14382, 10, -4 }, { -22186, 10, -4 }, { -2051, 10, -4 }, { -35038, 10, -4 }, { -42978, 10, -4 }, { -49445, 10, -4 }, { -17841, 10, -4 }, { 24456, 10, -4 }, { -4013, 10, -4 } }, z { { 2141, 10, -4 }, { -262, 10, -4 }, { -23509, 10, -4 }, { -4911, 10, -4 }, { -4853, 10, -4 }, { 6932, 10, -4 }, { 10523, 10, -4 }, { 8335, 10, -4 }, { 16475, 10, -4 }, { 8654, 10, -4 }, { -4753, 10, -4 }, { -12731, 10, -4 }, { 672, 10, -3 }, { -11873, 10, -4 }, { 3806, 10, -4 }, { -9388, 10, -4 }, { 14295, 10, -4 }, { -93, 10, -2 }, { -12093, 10, -4 }, { 1159, 10, -3 }, { 676, 10, -4 }, { -1604, 10, -4 }, { 768, 10, -4 }, { 198, 10, -4 }, { 1425, 10, -4 }, { 1512, 10, -4 }, { 285, 10, -4 }, { 942, 10, -4 }, { 14018, 10, -4 }, { 19255, 10, -4 }, { 25849, 10, -4 }, { 14504, 10, -4 }, { 6995, 10, -4 }, { -2951, 10, -4 }, { -1057, 10, -3 }, { -16036, 10, -4 }, { -21795, 10, -4 }, { -994, 10, -4 }, { 16012, 10, -4 }, { -17672, 10, -4 }, { 24621, 10, -4 }, { -18755, 10, -4 }, { -2237, 10, -3 }, { 19757, 10, -4 }, { -3712, 10, -4 }, { -283, 10, -4 }, { 1864, 10, -4 }, { 101, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E46EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 707614, 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 { 25374, 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 { "10675989 125 17691122639194423769", "11014199 57 17902236946097127443", "11370993 144 18411984633180178102", "11405975 8 18410571765207552536", "11524674 6 18269833116936897511", "11552529 35 18270961378917328282", "12166972 35 13110661857678782105", "12522641 33 18044649808029288197", "12549972 3 17845635062566831560", "12616971 3 17095526197585942620", "12643181 29 18267587914873798694", "12788726 201 18267848636257071147", "13004483 165 18123470755233438707", "13135754 10 17750255714866389131", "13583140 156 18131066090910258088", "13631057 29 18195525028918703498", "144659 39 18343869922394197206", "14659021 117 18121489421905057906", "14844126 61 18266744760778992675", "15230672 131 18190183374294203390", "15799311 1 18262535753279831070", "17349148 13 13038900049485725776", "17844677 252 18271247235298991336", "20554085 129 17984682447554307489", "20775530 9 17687735456065034027", "21236236 1 18410855490314440610", "23559900 14 18195236939376086569", "3633792 109 18261943077968608861", "4015057 19 17988628705785735713", "4073 2 18409166641255848224", "4616759 239 18059283349557623440", "469060 322 16191951063404571105", "5104073 3 18410565207182589896", "5265222 85 18263662726617411030", "5364581 5 18054215798944334144", "550186 72 18049442835895170212", "5924683 9 18340767143235010079", "59755656 520 18341043022455013709", "70251023 43 17982437502292076699", "9981440 41 17059781001256919821" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53589, 10, -2 }, { 1297, 10, -2 }, { 433, 10, -2 }, { 137, 10, -2 }, { 2325, 10, -2 }, { 362, 10, -2 }, { 25, 10, -2 }, { -427, 10, -2 }, { -187, 10, -2 }, { -56, 10, -1 }, { -33, 10, -2 }, { -162, 10, -2 }, { -1, 10, -2 }, { 21, 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 { 1165519, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2915, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 137, 68, 47, 77, 122, 192, 216, 231, 106, 206, 43, 218, 56, 69, 20, 32, 46, 156, 238, 196, 83, 95, 161, 75, 165, 38, 73, 189, 40, 35, 121, 126, 184, 2, 222, 245, 111, 96, 233, 155, 21, 207, 11, 227, 180, 113, 62, 12, 104, 185, 81, 125, 119, 100, 51, 229, 152, 22, 79, 239, 63, 24, 53, 3, 197, 244, 251, 45, 7, 105, 171, 5, 108, 223, 60, 203, 148, 215, 115, 242, 50, 144, 130, 74, 8, 127, 67, 204, 33, 241, 97, 246, 232, 42, 162, 44, 57, 236, 210, 92, 49, 124, 247, 103, 19, 86, 237, 30, 209, 228, 134, 174, 94, 181, 205, 167, 55, 198, 145, 252, 163, 201, 200, 136, 66, 142, 221, 118, 114, 173, 166, 37, 191, 85, 195, 54, 141, 213, 243, 133, 248, 143, 9, 224, 172, 110, 102, 91, 220, 88, 170, 109, 151, 202, 28, 78, 240, 140, 235, 117, 76, 64, 116, 15, 107, 157, 34, 36, 29, 159, 71, 59, 18, 230, 112, 128, 211, 17, 25, 158, 226, 249, 82, 179, 168, 65, 89, 129, 41, 147, 146, 99, 80, 169, 4, 212, 90, 188, 214, 225, 52, 183, 10, 84, 153, 186, 23, 58, 120, 14, 72, 138, 98, 93, 48, 193, 135, 154, 27, 101, 253, 87, 139, 187, 149, 70, 150, 199, 182, 190, 250, 31, 6, 16, 160, 164, 175, 132, 178, 26, 13, 131, 219, 39, 177, 61, 234, 208, 254, 217, 123, 176, 194 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.19", "12 0.3", "13 0.14", "14 0.64", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.3", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.17", "22 -0.15", "23 0.05", "24 -0.15", "25 -0.15", "26 0.19", "27 0.19", "28 -0.15", "3 -0.57", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.56", "6 -0.42", "7 -0.23", "8 0.3" } }, { 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 { 62, 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 { "5", "1 3 acceptor", "5 5 6 7 18 21 rings", "6 15 16 17 19 20 22 rings", "6 23 24 25 26 27 28 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }