PC-Compounds ::= { { id { id cid 70454269 }, 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 }, element { f, o, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 18, 17, 28, 30, 29, 31, 11, 13, 16, 12, 14, 15, 16, 20, 16, 22, 17, 40, 41, 22, 47, 48, 12, 17, 32, 33, 34, 14, 35, 36, 37, 38, 18, 19, 23, 24, 39, 21, 26, 22, 27, 25, 42, 25, 43, 45, 28, 44, 29, 46, 29, 49, 50, 51, 52, 53, 54 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 12, bottom 17, below 32, 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 }, conformers { { x { { -52757, 10, -4 }, { -16164, 10, -4 }, { 58526, 10, -4 }, { 69269, 10, -4 }, { -7048, 10, -4 }, { -35568, 10, -4 }, { 14487, 10, -4 }, { 10945, 10, -4 }, { -13153, 10, -4 }, { 29193, 10, -4 }, { -12682, 10, -4 }, { -26214, 10, -4 }, { -16204, 10, -4 }, { -30128, 10, -4 }, { -49338, 10, -4 }, { 6785, 10, -4 }, { -14129, 10, -4 }, { -57782, 10, -4 }, { -54676, 10, -4 }, { 27796, 10, -4 }, { 33359, 10, -4 }, { 24318, 10, -4 }, { -71563, 10, -4 }, { -68458, 10, -4 }, { -76902, 10, -4 }, { 36532, 10, -4 }, { 47291, 10, -4 }, { 50397, 10, -4 }, { 55786, 10, -4 }, { 62542, 10, -4 }, { 7554, 10, -3 }, { -6054, 10, -4 }, { -3039, 10, -3 }, { -2466, 10, -3 }, { -12508, 10, -4 }, { -16848, 10, -4 }, { -36502, 10, -4 }, { -29721, 10, -4 }, { -4841, 10, -3 }, { -11584, 10, -4 }, { -14021, 10, -4 }, { -78134, 10, -4 }, { -72622, 10, -4 }, { 32488, 10, -4 }, { -87633, 10, -4 }, { 51778, 10, -4 }, { 37497, 10, -4 }, { 22131, 10, -4 }, { 69019, 10, -4 }, { 68162, 10, -4 }, { 53817, 10, -4 }, { 71639, 10, -4 }, { 74011, 10, -4 }, { 86271, 10, -4 } }, y { { -7324, 10, -4 }, { 1183, 10, -3 }, { 21761, 10, -4 }, { -3712, 10, -4 }, { -5112, 10, -4 }, { -1862, 10, -4 }, { 3826, 10, -4 }, { -19855, 10, -4 }, { 29995, 10, -4 }, { -34636, 10, -4 }, { 7868, 10, -4 }, { 6334, 10, -4 }, { -16464, 10, -4 }, { -12002, 10, -4 }, { -177, 10, -4 }, { -7163, 10, -4 }, { 16536, 10, -4 }, { -299, 10, -3 }, { 4325, 10, -4 }, { 192, 10, -3 }, { -10901, 10, -4 }, { -21406, 10, -4 }, { -1302, 10, -4 }, { 6013, 10, -4 }, { 3201, 10, -4 }, { 12688, 10, -4 }, { -12774, 10, -4 }, { 10907, 10, -4 }, { -1837, 10, -4 }, { 28349, 10, -4 }, { -6035, 10, -4 }, { 12898, 10, -4 }, { 16327, 10, -4 }, { 1591, 10, -4 }, { -23609, 10, -4 }, { -2172, 10, -3 }, { -20939, 10, -4 }, { -8199, 10, -4 }, { 6447, 10, -4 }, { 33628, 10, -4 }, { 36834, 10, -4 }, { -3495, 10, -4 }, { 948, 10, -3 }, { 2274, 10, -3 }, { 4506, 10, -4 }, { -22603, 10, -4 }, { -37303, 10, -4 }, { -41811, 10, -4 }, { 36734, 10, -4 }, { 21522, 10, -4 }, { 32243, 10, -4 }, { -15172, 10, -4 }, { 249, 10, -3 }, { -7273, 10, -4 } }, z { { 18118, 10, -4 }, { 19709, 10, -4 }, { -3582, 10, -4 }, { -835, 10, -4 }, { 208, 10, -4 }, { -2965, 10, -4 }, { -1035, 10, -4 }, { 1681, 10, -4 }, { 5911, 10, -4 }, { 314, 10, -3 }, { -362, 10, -3 }, { -10696, 10, -4 }, { 1595, 10, -4 }, { 604, 10, -3 }, { -4271, 10, -4 }, { 296, 10, -4 }, { 8545, 10, -4 }, { 6469, 10, -4 }, { -16346, 10, -4 }, { -976, 10, -4 }, { 406, 10, -4 }, { 1699, 10, -4 }, { 5134, 10, -4 }, { -1768, 10, -3 }, { -6941, 10, -4 }, { -2295, 10, -4 }, { 454, 10, -4 }, { -2256, 10, -4 }, { -881, 10, -4 }, { 8413, 10, -4 }, { -13439, 10, -4 }, { -1079, 10, -3 }, { -12484, 10, -4 }, { -20472, 10, -4 }, { 9053, 10, -4 }, { -8016, 10, -4 }, { 6084, 10, -4 }, { 16297, 10, -4 }, { -24964, 10, -4 }, { -3435, 10, -4 }, { 13355, 10, -4 }, { 13497, 10, -4 }, { -27093, 10, -4 }, { -3391, 10, -4 }, { -7983, 10, -4 }, { 1606, 10, -4 }, { -1997, 10, -4 }, { 4316, 10, -4 }, { 5712, 10, -4 }, { 14864, 10, -4 }, { 13755, 10, -4 }, { -18033, 10, -4 }, { -20132, 10, -4 }, { -11747, 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 "04330BFD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1409099, 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 { 55857, 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 { "10 15 17749386009716359300", "10050765 1 18194120703071455837", "10299344 5 16773796991437110895", "10411042 1 17977099060461447418", "10835480 77 18187640293871346797", "10906281 52 18059306408999891407", "11719270 70 18334006164964318090", "12107698 1 16917068867232975096", "12166972 35 18114185246197998260", "12236239 1 17918275363418304109", "12516196 113 18272646853587171945", "12730499 353 18334013882919945082", "12788726 201 17703228412871636347", "12838862 33 18338499911862091656", "13150687 139 18060146470744190486", "13533116 47 18342735174554368666", "13911987 19 18342449323612476463", "14840074 17 17917709111035991669", "14856354 85 17275099557905379973", "15183329 4 18408601440117201285", "15276724 80 18339640019827399885", "15483637 11 18120369861270230396", "17492 89 17983014449148569198", "19319366 153 18412535501132724118", "20157964 124 18408601457492216974", "21033648 29 18190735526714952360", "21236236 1 18270400491355642529", "21267235 1 18341057337522637918", "21315759 40 16487260950051157814", "21792961 116 18261394395701488878", "221357 26 18202284685020424752", "23522609 53 17417551162638510713", "23559900 14 18409443730206020273", "24771750 20 17901395811650060293", "255183 451 17914340065949775118", "3004659 81 18187362125365053096", "335352 9 18410860946204821134", "34797466 226 18060142037762921244", "350125 39 18410014317085858954", "3545911 37 18333450937092517286", "3633792 109 18337952290646988893", "3918712 181 18053099808128994712", "4073 2 17821733883013294971", "4325135 7 18272368655000588935", "4340502 62 17312818277550966202", "5104073 3 18114458942476778281", "59755656 215 18335140869506209390", "6009941 240 17531251669247468339", "9961470 85 17695059299445681480" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5832, 10, -1 }, { 2104, 10, -2 }, { 242, 10, -2 }, { 121, 10, -2 }, { 44, 10, -1 }, { 9, 10, -2 }, { 2, 10, -2 }, { 377, 10, -2 }, { 489, 10, -2 }, { -384, 10, -2 }, { -65, 10, -2 }, { 155, 10, -2 }, { 27, 10, -2 }, { 99, 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 { 127572, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3165, 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, 114, 95, 290, 87, 224, 218, 275, 130, 54, 118, 279, 179, 258, 266, 23, 276, 191, 273, 154, 194, 292, 46, 262, 200, 39, 291, 241, 199, 92, 166, 6, 274, 175, 98, 233, 62, 103, 260, 72, 28, 270, 124, 33, 197, 106, 206, 163, 109, 253, 212, 107, 204, 148, 211, 263, 208, 156, 121, 215, 184, 69, 256, 207, 269, 144, 16, 286, 120, 219, 112, 12, 259, 110, 60, 249, 272, 35, 186, 281, 196, 240, 195, 81, 59, 216, 265, 178, 32, 255, 21, 4, 44, 177, 96, 91, 97, 239, 115, 257, 176, 183, 214, 99, 135, 77, 237, 238, 277, 61, 244, 160, 213, 50, 85, 162, 78, 283, 105, 139, 284, 158, 170, 261, 132, 48, 128, 268, 157, 225, 45, 254, 104, 127, 58, 159, 251, 181, 228, 264, 245, 40, 42, 126, 231, 198, 116, 145, 146, 73, 164, 125, 174, 25, 76, 232, 93, 66, 229, 86, 143, 221, 31, 271, 147, 55, 22, 113, 209, 65, 167, 152, 117, 70, 153, 188, 84, 36, 287, 193, 236, 165, 90, 250, 227, 190, 210, 161, 53, 203, 101, 138, 129, 29, 169, 136, 182, 280, 27, 222, 217, 172, 52, 168, 171, 187, 24, 220, 38, 51, 108, 63, 64, 57, 173, 226, 26, 278, 155, 82, 201, 151, 141, 202, 234, 150, 247, 37, 230, 246, 119, 285, 123, 180, 192, 111, 18, 3, 134, 67, 47, 289, 243, 79, 43, 30, 88, 288, 122, 80, 133, 282, 223, 34, 205, 185, 10, 131, 15, 235, 68, 41, 149, 242, 189, 94, 5, 140, 89, 14, 8, 100, 75, 17, 49, 11, 137, 248, 56, 20, 7, 19, 267, 2, 142, 71, 74, 9, 83, 13, 252, 102 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 -0.9", "11 0.43", "12 0.37", "13 0.37", "14 0.37", "15 0.1", "16 0.72", "17 0.57", "18 0.19", "19 -0.15", "2 -0.57", "20 0.31", "22 0.41", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.08", "3 -0.36", "30 0.28", "31 0.28", "39 0.15", "4 -0.36", "40 0.37", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "48 0.4", "5 -0.84", "6 -0.84", "7 -0.62", "8 -0.62", "9 -0.8" } }, { 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 { "11", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 9 donor", "4 5 7 8 16 cation", "6 15 18 19 23 24 25 rings", "6 20 21 26 27 28 29 rings", "6 5 6 11 12 13 14 rings", "6 7 8 16 20 21 22 rings" } } }, count { heavy-atom 31, 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 9 } } }