PC-Compound ::= { id { id cid 4238415 }, 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 }, element { s, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 3, 4, 6, 8, 29, 23, 12, 31, 22, 23, 46, 9, 10, 13, 15, 11, 30, 14, 19, 17, 18, 14, 32, 33, 34, 35, 36, 20, 21, 23, 20, 37, 21, 38, 39, 40, 41, 42, 43, 24, 44, 45, 25, 26, 27, 47, 28, 48, 29, 49, 29, 50 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 50 }, conformers { { x { { 45136, 10, -4 }, { -63834, 10, -4 }, { 41111, 10, -4 }, { 59189, 10, -4 }, { -24395, 10, -4 }, { 38091, 10, -4 }, { -25112, 10, -4 }, { 36693, 10, -4 }, { 39191, 10, -4 }, { 27592, 10, -4 }, { 20801, 10, -4 }, { 23868, 10, -4 }, { 32401, 10, -4 }, { 23207, 10, -4 }, { 4898, 10, -3 }, { -3923, 10, -4 }, { 16787, 10, -4 }, { 17052, 10, -4 }, { 1095, 10, -3 }, { 2892, 10, -4 }, { 3156, 10, -4 }, { -39481, 10, -4 }, { -18409, 10, -4 }, { -45986, 10, -4 }, { -49988, 10, -4 }, { -47936, 10, -4 }, { -56031, 10, -4 }, { -53978, 10, -4 }, { -58025, 10, -4 }, { 25535, 10, -4 }, { 42996, 10, -4 }, { 3415, 10, -3 }, { 17966, 10, -4 }, { 5924, 10, -3 }, { 46863, 10, -4 }, { 48559, 10, -4 }, { 21847, 10, -4 }, { 22472, 10, -4 }, { 14286, 10, -4 }, { 9706, 10, -4 }, { 1214, 10, -4 }, { -2435, 10, -4 }, { -1716, 10, -4 }, { -41633, 10, -4 }, { -43473, 10, -4 }, { -19941, 10, -4 }, { -4853, 10, -3 }, { -44805, 10, -4 }, { -59192, 10, -4 }, { -55529, 10, -4 } }, y { { 4118, 10, -4 }, { -28001, 10, -4 }, { 4828, 10, -4 }, { 2939, 10, -4 }, { 28054, 10, -4 }, { 17308, 10, -4 }, { 16342, 10, -4 }, { -9735, 10, -4 }, { -13548, 10, -4 }, { -16567, 10, -4 }, { -27523, 10, -4 }, { 18543, 10, -4 }, { -24505, 10, -4 }, { -31491, 10, -4 }, { -6294, 10, -4 }, { 20929, 10, -4 }, { 19981, 10, -4 }, { 18298, 10, -4 }, { -34982, 10, -4 }, { 21175, 10, -4 }, { 19491, 10, -4 }, { 16538, 10, -4 }, { 22188, 10, -4 }, { 464, 10, -3 }, { 5354, 10, -4 }, { -6968, 10, -4 }, { -57, 10, -2 }, { -18024, 10, -4 }, { -1739, 10, -3 }, { -13611, 10, -4 }, { 20701, 10, -4 }, { -27744, 10, -4 }, { -39995, 10, -4 }, { -7974, 10, -4 }, { 4375, 10, -4 }, { -10031, 10, -4 }, { 20516, 10, -4 }, { 17239, 10, -4 }, { -35546, 10, -4 }, { -45276, 10, -4 }, { -29992, 10, -4 }, { 2231, 10, -3 }, { 1956, 10, -3 }, { 1676, 10, -3 }, { 25835, 10, -4 }, { 10981, 10, -4 }, { 14405, 10, -4 }, { -7577, 10, -4 }, { -5208, 10, -4 }, { -27127, 10, -4 } }, z { { -8889, 10, -4 }, { -1115, 10, -3 }, { -22812, 10, -4 }, { -5503, 10, -4 }, { -8567, 10, -4 }, { -334, 10, -4 }, { 11432, 10, -4 }, { -1811, 10, -4 }, { 11264, 10, -4 }, { -9714, 10, -4 }, { -4381, 10, -4 }, { -93, 10, -4 }, { 16595, 10, -4 }, { 8774, 10, -4 }, { 19906, 10, -4 }, { 376, 10, -4 }, { -12025, 10, -4 }, { 12075, 10, -4 }, { -12735, 10, -4 }, { -11791, 10, -4 }, { 12309, 10, -4 }, { 12975, 10, -4 }, { 623, 10, -4 }, { 6529, 10, -4 }, { -676, 10, -3 }, { 1392, 10, -3 }, { -12747, 10, -4 }, { 7933, 10, -4 }, { -5401, 10, -4 }, { -19957, 10, -4 }, { 803, 10, -3 }, { 2682, 10, -3 }, { 13055, 10, -4 }, { 16514, 10, -4 }, { 20626, 10, -4 }, { 30212, 10, -4 }, { -21613, 10, -4 }, { 21437, 10, -4 }, { -23153, 10, -4 }, { -9207, 10, -4 }, { -1241, 10, -3 }, { -21197, 10, -4 }, { 22015, 10, -4 }, { 23719, 10, -4 }, { 8752, 10, -4 }, { 1832, 10, -3 }, { -12585, 10, -4 }, { 24306, 10, -4 }, { -23125, 10, -4 }, { 13649, 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 "0040AC4F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 7164, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40615, 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 { "11136131 41 18261668174245154730", "11513181 2 18057901151192883015", "11796584 16 18201446822373553349", "12596602 18 16774079583105247409", "13150687 139 17899166990607377732", "13383661 66 17773343233982579110", "14681488 357 18056773030502962255", "14848178 5 18410849937227610665", "14950920 106 13542464233408765045", "15001296 14 18197492046757649223", "15250474 111 18410856517144050857", "15320291 9 18053099515601414511", "16067690 210 15051183272663823707", "17134984 74 18262797505429329067", "17138139 8 18270972348395391974", "17857418 61 18409166589152127969", "19301679 30 18335431188416577953", "20028762 73 18202286926497689614", "20764821 26 18189908689169969715", "20775530 9 17831870048892323522", "21054139 6 18409739456485618716", "21315764 371 17775005661245703218", "21703447 108 18059284478881782129", "25222932 49 18343864428946402748", "437795 51 17417806310077808432", "439807 62 17967535688378511715", "444735 86 18408316714013920915", "463206 1 18269279130933547019", "6431902 208 18409172134207822323", "6823239 73 17914632557147607134" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56581, 10, -2 }, { 1456, 10, -2 }, { 408, 10, -2 }, { 175, 10, -2 }, { 1658, 10, -2 }, { 183, 10, -2 }, { 9, 10, -2 }, { 717, 10, -2 }, { -57, 10, -2 }, { -11, 10, -2 }, { -38, 10, -2 }, { -81, 10, -2 }, { 23, 10, -2 }, { -157, 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 { 120796, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3186, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 93, 67, 33, 270, 254, 97, 155, 144, 231, 54, 259, 257, 139, 264, 58, 147, 42, 262, 174, 104, 150, 188, 88, 222, 32, 269, 135, 211, 236, 23, 228, 220, 39, 151, 149, 248, 156, 115, 233, 203, 4, 24, 210, 181, 221, 177, 258, 250, 140, 154, 239, 219, 224, 214, 131, 62, 41, 256, 29, 142, 171, 127, 196, 212, 208, 265, 179, 122, 45, 137, 113, 223, 37, 249, 184, 182, 229, 119, 106, 8, 215, 81, 121, 230, 158, 243, 22, 267, 43, 218, 82, 191, 25, 234, 20, 16, 204, 237, 157, 84, 185, 5, 133, 169, 85, 245, 21, 192, 159, 253, 125, 161, 95, 19, 227, 46, 194, 246, 146, 255, 14, 105, 213, 225, 98, 28, 163, 143, 193, 27, 117, 170, 160, 107, 244, 126, 232, 83, 252, 111, 86, 118, 189, 206, 197, 56, 49, 132, 9, 2, 187, 271, 76, 176, 242, 116, 263, 251, 162, 128, 148, 3, 65, 6, 38, 180, 138, 261, 166, 165, 260, 47, 238, 44, 199, 268, 164, 13, 200, 247, 153, 80, 235, 207, 130, 266, 12, 7, 48, 134, 120, 26, 109, 112, 175, 59, 10, 202, 40, 18, 35, 108, 209, 152, 64, 71, 178, 36, 205, 92, 78, 77, 167, 129, 241, 60, 124, 34, 89, 11, 75, 69, 240, 31, 79, 145, 136, 168, 123, 57, 226, 90, 102, 63, 74, 114, 68, 101, 201, 110, 91, 216, 190, 141, 94, 96, 99, 53, 51, 70, 30, 103, 172, 217, 198, 195, 186, 52, 173, 87, 66, 17, 50, 100, 73, 15, 61, 72, 183, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 1.45", "10 -0.15", "11 -0.14", "12 0.2", "13 -0.15", "14 -0.15", "15 0.14", "16 0.09", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.44", "23 0.54", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.65", "30 0.15", "31 0.42", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "4 -0.65", "42 0.15", "43 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.76", "7 -0.73", "8 -0.01", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 12 16 17 18 20 21 rings", "6 24 25 26 27 28 29 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 29, 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 3 } }