PC-Compounds ::= { { id { id cid 45880546 }, 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 }, element { o, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 22 }, aid2 { 14, 16, 10, 6, 6, 7, 10, 11, 15, 8, 9, 23, 12, 13, 24, 25, 26, 14, 27, 28, 29, 15, 30, 17, 31, 18, 19, 20, 21, 19, 32, 21, 33, 36, 22, 34, 35, 37, 38, 39, 40 }, order { single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 23, 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 }, conformers { { x { { 23443, 10, -4 }, { 12926, 10, -4 }, { -43331, 10, -4 }, { -33129, 10, -4 }, { 7181, 10, -4 }, { -35728, 10, -4 }, { -6591, 10, -4 }, { -15662, 10, -4 }, { -6945, 10, -4 }, { 14472, 10, -4 }, { 12972, 10, -4 }, { -21403, 10, -4 }, { -18408, 10, -4 }, { 25023, 10, -4 }, { -29888, 10, -4 }, { 34361, 10, -4 }, { -26895, 10, -4 }, { 36831, 10, -4 }, { -32633, 10, -4 }, { 34819, 10, -4 }, { 42896, 10, -4 }, { 25691, 10, -4 }, { -10125, 10, -4 }, { -3129, 10, -4 }, { -873, 10, -4 }, { -1718, 10, -3 }, { 8523, 10, -4 }, { 23838, 10, -4 }, { 10743, 10, -4 }, { -191, 10, -2 }, { -14121, 10, -4 }, { -29016, 10, -4 }, { 40636, 10, -4 }, { 451, 10, -2 }, { 31921, 10, -4 }, { -39189, 10, -4 }, { 52313, 10, -4 }, { 15234, 10, -4 }, { 26432, 10, -4 }, { 28518, 10, -4 } }, y { { 6569, 10, -4 }, { -2361, 10, -3 }, { 25561, 10, -4 }, { 23036, 10, -4 }, { -15357, 10, -4 }, { 19131, 10, -4 }, { -19934, 10, -4 }, { -12111, 10, -4 }, { -35049, 10, -4 }, { -15576, 10, -4 }, { -10517, 10, -4 }, { -255, 10, -4 }, { -16651, 10, -4 }, { -5489, 10, -4 }, { 7061, 10, -4 }, { 13994, 10, -4 }, { -9336, 10, -4 }, { -5846, 10, -4 }, { 2522, 10, -4 }, { 27609, 10, -4 }, { 6807, 10, -4 }, { 37442, 10, -4 }, { -18656, 10, -4 }, { -38154, 10, -4 }, { -40296, 10, -4 }, { -38882, 10, -4 }, { -826, 10, -4 }, { -9568, 10, -4 }, { -1767, 10, -3 }, { 3107, 10, -4 }, { -25744, 10, -4 }, { -12857, 10, -4 }, { -14163, 10, -4 }, { 31403, 10, -4 }, { 27387, 10, -4 }, { 7961, 10, -4 }, { 10235, 10, -4 }, { 34224, 10, -4 }, { 47409, 10, -4 }, { 38165, 10, -4 } }, z { { 2622, 10, -4 }, { -10753, 10, -4 }, { -4405, 10, -4 }, { 14868, 10, -4 }, { 10428, 10, -4 }, { 323, 10, -3 }, { 11157, 10, -4 }, { 2275, 10, -4 }, { 8448, 10, -4 }, { -1562, 10, -4 }, { 22923, 10, -4 }, { 6866, 10, -4 }, { -10626, 10, -4 }, { -3437, 10, -4 }, { -1443, 10, -4 }, { -592, 10, -4 }, { -18935, 10, -4 }, { -10486, 10, -4 }, { -14344, 10, -4 }, { 4928, 10, -4 }, { -8636, 10, -4 }, { -2527, 10, -4 }, { 21485, 10, -4 }, { -1303, 10, -4 }, { 15928, 10, -4 }, { 9336, 10, -4 }, { 25351, 10, -4 }, { 22267, 10, -4 }, { 30903, 10, -4 }, { 1695, 10, -3 }, { -14686, 10, -4 }, { -28989, 10, -4 }, { -16244, 10, -4 }, { 4587, 10, -4 }, { 15501, 10, -4 }, { -21097, 10, -4 }, { -12679, 10, -4 }, { -2041, 10, -4 }, { 193, 10, -3 }, { -13083, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BC14E200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 559057, 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 { 40679, 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 { "10670039 82 17396997124688347044", "11221954 11 18265621055489434068", "11615756 256 18190189068908628484", "11640471 11 18188469325111259867", "12173636 292 18336269032591947359", "12363563 72 12967123891600958822", "12506688 2 8574445209549446782", "12633257 1 18261382330916743300", "12788726 201 18338221787229696219", "12892183 10 12324244979269447750", "13122387 1 17976543041535293468", "13464514 151 18410300172903188558", "14123250 116 18340486759180063937", "14251764 38 18194957672450591120", "14429115 67 10809349936221256625", "14955137 171 17827352177194403306", "15295992 7 18260839167582275338", "15534591 1 18409172108164088659", "15664445 248 16049510367329606037", "17980427 23 18053347008542944650", "1813 80 17186715022779671155", "19930381 70 16973081566884861169", "21041028 32 17036409579849010443", "21095088 737 17839454832266746660", "21524375 3 18040994033611499019", "21864079 5 18411132541474843025", "22182937 141 18336837488555850585", "22749437 52 18120087536021272676", "23227448 37 18340491153079119093", "23419403 2 15232140247659831962", "23557571 272 17757554423217126514", "25 1 18336271141383894982", "25265897 201 17701851892748775741", "2637199 183 18267314144250135227", "469060 322 16516813748273684011", "474 4 18337104549843842291", "526903 126 18265606761748407365", "5895379 119 17986665974666835168", "59027123 10 18060422447403126156", "6328613 192 18116429444563400804", "6442390 28 18189074052612782283", "7399639 24 17764039360341556922", "81228 2 17316213711175927266", "9981440 41 18196358428683696034" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41931, 10, -2 }, { 784, 10, -2 }, { 387, 10, -2 }, { 159, 10, -2 }, { 202, 10, -2 }, { 166, 10, -2 }, { 2, 10, -1 }, { 672, 10, -2 }, { -198, 10, -2 }, { -36, 10, -2 }, { 86, 10, -2 }, { -57, 10, -2 }, { -54, 10, -2 }, { -14, 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 { 887977, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2362, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 216, 133, 257, 232, 210, 219, 244, 303, 155, 60, 269, 109, 148, 233, 247, 138, 135, 65, 180, 129, 81, 275, 201, 305, 250, 217, 96, 2, 220, 52, 235, 106, 143, 226, 295, 202, 19, 281, 50, 72, 225, 282, 152, 230, 224, 241, 31, 75, 77, 132, 161, 285, 237, 115, 261, 85, 311, 267, 67, 227, 308, 154, 279, 184, 59, 70, 254, 63, 134, 125, 61, 274, 214, 307, 238, 119, 13, 172, 128, 121, 112, 99, 7, 240, 273, 209, 213, 101, 262, 317, 218, 189, 5, 203, 92, 139, 113, 111, 170, 141, 280, 263, 312, 49, 298, 313, 291, 21, 318, 147, 277, 88, 47, 228, 314, 48, 62, 188, 276, 268, 223, 83, 264, 315, 26, 64, 23, 98, 124, 162, 51, 58, 300, 71, 35, 265, 193, 167, 248, 104, 25, 198, 17, 253, 289, 221, 4, 234, 28, 179, 156, 130, 116, 181, 123, 46, 266, 157, 222, 211, 259, 245, 146, 82, 306, 251, 90, 197, 66, 69, 110, 239, 40, 120, 164, 299, 208, 74, 107, 272, 127, 160, 192, 114, 118, 293, 271, 185, 200, 16, 171, 79, 316, 91, 243, 149, 174, 304, 204, 57, 309, 168, 80, 182, 73, 137, 153, 301, 105, 76, 231, 97, 15, 103, 178, 18, 38, 165, 131, 36, 215, 43, 27, 117, 260, 246, 8, 140, 166, 190, 199, 41, 173, 255, 93, 20, 287, 205, 294, 78, 55, 126, 10, 87, 229, 302, 296, 14, 159, 39, 207, 258, 236, 187, 150, 145, 278, 89, 297, 94, 11, 34, 9, 142, 310, 108, 283, 24, 42, 256, 175, 29, 44, 288, 163, 30, 195, 86, 151, 37, 54, 84, 102, 196, 252, 286, 158, 1, 284, 33, 144, 242, 136, 169, 22, 206, 122, 56, 12, 53, 212, 100, 176, 292, 68, 290, 177, 183, 186, 194, 249, 270, 95, 45, 32, 191, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.28", "10 0.71", "11 0.3", "12 -0.15", "13 -0.15", "14 0.05", "15 0.13", "16 -0.04", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.18", "21 -0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "4 -0.52", "5 -0.66", "6 0.91", "7 0.44", "8 -0.14" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "5 1 14 16 18 21 rings", "6 8 12 13 15 17 19 rings" } } }, count { heavy-atom 22, 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 3 } } }