PC-Compounds ::= { { id { id cid 20853682 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 22, 23, 18, 29, 15, 16, 9, 12, 13, 16, 17, 32, 15, 19, 33, 10, 14, 13, 35, 36, 15, 30, 31, 14, 16, 18, 20, 21, 23, 24, 22, 34, 25, 37, 25, 26, 27, 38, 39, 28, 40, 28, 41, 42, 43, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 70373, 10, -4 }, { -72024, 10, -4 }, { 51826, 10, -4 }, { -28739, 10, -4 }, { 25091, 10, -4 }, { -9859, 10, -4 }, { 33641, 10, -4 }, { -46536, 10, -4 }, { -4387, 10, -4 }, { 8361, 10, -4 }, { -4408, 10, -4 }, { -23989, 10, -4 }, { -1076, 10, -4 }, { 1055, 10, -3 }, { -33076, 10, -4 }, { 23271, 10, -4 }, { 47252, 10, -4 }, { 55971, 10, -4 }, { -57809, 10, -4 }, { 51506, 10, -4 }, { 69339, 10, -4 }, { 64874, 10, -4 }, { -70511, 10, -4 }, { -56361, 10, -4 }, { 73789, 10, -4 }, { -81764, 10, -4 }, { -67615, 10, -4 }, { -80315, 10, -4 }, { 52623, 10, -4 }, { -26512, 10, -4 }, { -25382, 10, -4 }, { 3116, 10, -3 }, { -4844, 10, -3 }, { 45181, 10, -4 }, { 2392, 10, -4 }, { -13785, 10, -4 }, { 76342, 10, -4 }, { -46886, 10, -4 }, { 84233, 10, -4 }, { -91652, 10, -4 }, { -66501, 10, -4 }, { -89077, 10, -4 }, { 63046, 10, -4 }, { 46713, 10, -4 }, { 48585, 10, -4 } }, y { { -3207, 10, -3 }, { 3062, 10, -4 }, { 22701, 10, -4 }, { 29, 10, -4 }, { -16666, 10, -4 }, { 6212, 10, -4 }, { 3453, 10, -4 }, { 2364, 10, -4 }, { 17492, 10, -4 }, { 14766, 10, -4 }, { -16358, 10, -4 }, { 611, 10, -3 }, { -4028, 10, -4 }, { 1627, 10, -4 }, { 2463, 10, -4 }, { -4722, 10, -4 }, { 227, 10, -4 }, { 9947, 10, -4 }, { -49, 10, -3 }, { -1272, 10, -3 }, { 6628, 10, -4 }, { -1604, 10, -3 }, { -72, 10, -4 }, { -376, 10, -3 }, { -6366, 10, -4 }, { -2926, 10, -4 }, { -6615, 10, -4 }, { -6198, 10, -4 }, { 3195, 10, -3 }, { 16161, 10, -4 }, { -901, 10, -4 }, { 13089, 10, -4 }, { 465, 10, -3 }, { -20727, 10, -4 }, { -23892, 10, -4 }, { -18871, 10, -4 }, { 14109, 10, -4 }, { -4296, 10, -4 }, { -881, 10, -3 }, { -26, 10, -2 }, { -9165, 10, -4 }, { -8421, 10, -4 }, { 33414, 10, -4 }, { 28489, 10, -4 }, { 41532, 10, -4 } }, z { { 546, 10, -4 }, { 17212, 10, -4 }, { -9764, 10, -4 }, { -8991, 10, -4 }, { 772, 10, -3 }, { 1014, 10, -3 }, { -427, 10, -4 }, { 6225, 10, -4 }, { 5574, 10, -4 }, { 3014, 10, -4 }, { 14983, 10, -4 }, { 13815, 10, -4 }, { 10697, 10, -4 }, { 6099, 10, -4 }, { 2221, 10, -4 }, { 4539, 10, -4 }, { -2719, 10, -4 }, { -7321, 10, -4 }, { -1485, 10, -4 }, { -25, 10, -3 }, { -9522, 10, -4 }, { -2451, 10, -4 }, { 4264, 10, -4 }, { -14967, 10, -4 }, { -7088, 10, -4 }, { -3469, 10, -4 }, { -227, 10, -2 }, { -16951, 10, -4 }, { 1058, 10, -4 }, { 17391, 10, -4 }, { 22099, 10, -4 }, { -2592, 10, -4 }, { 1596, 10, -3 }, { 3249, 10, -4 }, { 15331, 10, -4 }, { 17936, 10, -4 }, { -13141, 10, -4 }, { -20139, 10, -4 }, { -885, 10, -3 }, { 1009, 10, -4 }, { -332, 10, -2 }, { -2297, 10, -3 }, { 4064, 10, -4 }, { 9597, 10, -4 }, { -2324, 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 "013E33B200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 820794, 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 { 50747, 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 { "10299344 5 17989207044970390687", "10533779 47 12607133971574050831", "11135926 11 18261115141239013411", "11386260 185 18259990383988475124", "11408170 132 18262788584977817893", "11524674 6 13614518576462853637", "11991303 11 17894917372932643179", "12082328 90 18334014969984118081", "13533116 47 18409451376112775312", "13540713 4 17972887135407680137", "13540713 5 17973720273121553697", "13673619 4 16056876940458484275", "13685833 64 14189576342515931407", "13885169 127 15841838824532982075", "14068700 675 17346881156691233017", "14344974 204 14404037258947503669", "14347424 109 8862949368602581724", "14767858 380 18411699880969100435", "150020 25 17603585223202221671", "15119646 104 18131073701344334910", "15183329 4 18412260640663527391", "15198563 99 17822289020595642821", "15419008 47 17095520708006244781", "15849732 13 17312825987159680703", "18335252 114 18186517717920914740", "20157964 124 18334580153320500892", "20554085 129 15791726421275373808", "21150785 3 18272370884020056445", "21315759 40 17846501404852380274", "21521239 73 18410855439302607146", "21521721 280 18259705618538924353", "22224240 67 10592040258857420933", "22956985 138 16698948695861187374", "23035841 295 17632858620721990443", "23081809 10 18130795554956605873", "23522609 53 17773904002356455865", "23559900 14 18338515373739557329", "23576562 1 17750231586262008951", "3004659 81 17775279495960721681", "335352 9 18334304154749144998", "3663271 9 8142079862439159525", "44317340 157 18336267950433885372", "5219985 9 17917992772024845265", "5283156 175 18202566150879582698", "5470011 282 18411415146397185623", "5758199 1 11602539814884431521", "59682541 35 14117792518821728102", "5969126 39 18411980226723626101", "6081469 158 17313104121311068654" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54391, 10, -2 }, { 275, 10, -1 }, { 216, 10, -2 }, { 145, 10, -2 }, { 2159, 10, -2 }, { 26, 10, -2 }, { 26, 10, -2 }, { -708, 10, -2 }, { 106, 10, -1 }, { -662, 10, -2 }, { -3, 10, -2 }, { 259, 10, -2 }, { -16, 10, -2 }, { -195, 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 { 1165292, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 301, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 86, 306, 155, 274, 232, 204, 316, 315, 147, 320, 160, 253, 211, 17, 77, 256, 291, 324, 116, 259, 241, 266, 254, 184, 143, 109, 70, 278, 219, 169, 233, 191, 91, 102, 321, 40, 260, 313, 317, 286, 175, 293, 283, 234, 149, 61, 192, 224, 105, 282, 323, 319, 134, 127, 100, 251, 277, 309, 181, 257, 16, 35, 227, 152, 15, 265, 225, 24, 289, 57, 58, 279, 83, 11, 210, 28, 72, 33, 98, 288, 42, 235, 280, 121, 318, 220, 145, 52, 239, 199, 304, 207, 198, 236, 284, 84, 308, 94, 177, 205, 104, 1, 79, 120, 276, 14, 217, 290, 264, 110, 117, 261, 21, 281, 176, 97, 13, 22, 248, 148, 36, 87, 271, 162, 48, 183, 158, 213, 258, 231, 212, 69, 154, 163, 310, 138, 314, 222, 88, 18, 238, 230, 146, 294, 193, 103, 136, 96, 246, 135, 20, 208, 285, 64, 107, 82, 197, 287, 168, 41, 39, 59, 209, 312, 125, 249, 93, 43, 272, 27, 228, 51, 118, 153, 44, 300, 174, 89, 203, 170, 156, 171, 73, 157, 182, 299, 269, 298, 131, 180, 187, 305, 34, 46, 66, 215, 221, 164, 119, 240, 303, 167, 297, 252, 54, 302, 9, 129, 114, 173, 133, 196, 76, 237, 185, 101, 295, 122, 218, 90, 25, 186, 130, 65, 223, 150, 63, 159, 161, 226, 31, 194, 49, 10, 75, 179, 268, 137, 255, 189, 165, 47, 188, 12, 124, 106, 244, 202, 139, 229, 45, 311, 26, 53, 99, 128, 245, 78, 263, 172, 74, 142, 296, 32, 216, 68, 270, 322, 144, 195, 23, 111, 141, 292, 62, 115, 29, 166, 273, 243, 307, 190, 267, 178, 123, 37, 140, 81, 151, 214, 262, 126, 67, 38, 7, 4, 206, 55, 301, 250, 247, 19, 50, 275, 132, 60, 5, 95, 30, 108, 80, 8, 85, 242, 200, 113, 201, 3, 6, 56, 112, 92, 71 } } } } }, 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 -0.18", "10 -0.23", "11 -0.88", "12 0.32", "13 -0.07", "14 0.14", "15 0.57", "16 0.72", "17 0.12", "18 0.08", "19 0.12", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.18", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "32 0.37", "33 0.37", "34 0.15", "35 0.4", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 0.31", "7 -0.55", "8 -0.55", "9 -0.42" } }, { 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 { 8, 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 { "10", "1 11 cation", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "5 6 9 10 13 14 rings", "6 17 18 20 21 22 25 rings", "6 19 23 24 26 27 28 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 14 } } }