PC-Compounds ::= { { id { id cid 11314340 }, 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 }, element { 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, c, 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, 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 8, 16, 6, 34, 35, 4, 15, 41, 12, 23, 24, 7, 8, 28, 9, 29, 30, 31, 32, 20, 21, 12, 13, 15, 13, 14, 17, 18, 33, 19, 23, 22, 19, 24, 18, 36, 37, 38, 25, 39, 26, 40, 42, 43, 44, 45, 46, 27, 47, 27, 48, 49 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 8, below 28, parity clockwise, 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 }, conformers { { x { { 19867, 10, -4 }, { 44497, 10, -4 }, { -46699, 10, -4 }, { -55095, 10, -4 }, { -6689, 10, -4 }, { 39653, 10, -4 }, { 45214, 10, -4 }, { 24331, 10, -4 }, { 41455, 10, -4 }, { -33293, 10, -4 }, { -25344, 10, -4 }, { -47043, 10, -4 }, { -21917, 10, -4 }, { -14583, 10, -4 }, { -3345, 10, -3 }, { 7784, 10, -4 }, { -388, 10, -2 }, { -50168, 10, -4 }, { -2341, 10, -4 }, { 29824, 10, -4 }, { 49705, 10, -4 }, { -22893, 10, -4 }, { -16289, 10, -4 }, { 513, 10, -3 }, { 26353, 10, -4 }, { 46235, 10, -4 }, { 34558, 10, -4 }, { 43471, 10, -4 }, { 56176, 10, -4 }, { 41891, 10, -4 }, { 20755, 10, -4 }, { 20264, 10, -4 }, { -11871, 10, -4 }, { 41018, 10, -4 }, { 40641, 10, -4 }, { -40881, 10, -4 }, { -60268, 10, -4 }, { -806, 10, -4 }, { 23371, 10, -4 }, { 58805, 10, -4 }, { -50774, 10, -4 }, { -16475, 10, -4 }, { -27048, 10, -4 }, { -16628, 10, -4 }, { -25387, 10, -4 }, { 12662, 10, -4 }, { 17259, 10, -4 }, { 52619, 10, -4 }, { 31853, 10, -4 } }, y { { -25275, 10, -4 }, { -20653, 10, -4 }, { 28266, 10, -4 }, { 17898, 10, -4 }, { -39427, 10, -4 }, { -11429, 10, -4 }, { 2631, 10, -4 }, { -1197, 10, -3 }, { 13241, 10, -4 }, { 11671, 10, -4 }, { -9572, 10, -4 }, { 7331, 10, -4 }, { 3861, 10, -4 }, { -19118, 10, -4 }, { 25092, 10, -4 }, { -26676, 10, -4 }, { -14366, 10, -4 }, { -6153, 10, -4 }, { -17364, 10, -4 }, { 20546, 10, -4 }, { 15491, 10, -4 }, { 35195, 10, -4 }, { -30168, 10, -4 }, { -37433, 10, -4 }, { 30353, 10, -4 }, { 25297, 10, -4 }, { 32729, 10, -4 }, { -14926, 10, -4 }, { 2172, 10, -4 }, { 5885, 10, -4 }, { -5231, 10, -4 }, { -8726, 10, -4 }, { 7831, 10, -4 }, { -17761, 10, -4 }, { -29945, 10, -4 }, { -24942, 10, -4 }, { -9994, 10, -4 }, { -9145, 10, -4 }, { 18804, 10, -4 }, { 9739, 10, -4 }, { 37362, 10, -4 }, { 32557, 10, -4 }, { 45142, 10, -4 }, { 35864, 10, -4 }, { -32137, 10, -4 }, { -45004, 10, -4 }, { 36136, 10, -4 }, { 27142, 10, -4 }, { 40362, 10, -4 } }, z { { -6428, 10, -4 }, { -19594, 10, -4 }, { -5494, 10, -4 }, { -3613, 10, -4 }, { 14135, 10, -4 }, { -9277, 10, -4 }, { -12375, 10, -4 }, { -9133, 10, -4 }, { -2316, 10, -4 }, { -2215, 10, -4 }, { 1888, 10, -4 }, { -153, 10, -3 }, { -623, 10, -4 }, { 3804, 10, -4 }, { -4761, 10, -4 }, { -442, 10, -4 }, { 266, 10, -3 }, { 992, 10, -4 }, { -247, 10, -3 }, { -417, 10, -3 }, { 859, 10, -3 }, { -6585, 10, -4 }, { 11924, 10, -4 }, { 7879, 10, -4 }, { 5123, 10, -4 }, { 17883, 10, -4 }, { 16149, 10, -4 }, { 39, 10, -3 }, { -1305, 10, -3 }, { -22337, 10, -4 }, { -1265, 10, -4 }, { -18795, 10, -4 }, { -993, 10, -4 }, { -28731, 10, -4 }, { -17934, 10, -4 }, { 4256, 10, -4 }, { 1532, 10, -4 }, { -9392, 10, -4 }, { -12732, 10, -4 }, { 10039, 10, -4 }, { -7262, 10, -4 }, { -15053, 10, -4 }, { -8508, 10, -4 }, { 2369, 10, -4 }, { 175, 10, -2 }, { 9818, 10, -4 }, { 3772, 10, -4 }, { 26474, 10, -4 }, { 23386, 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 "00ACA4A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 848165, 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 { 50879, 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 { "10439779 11 17904751190187342312", "11331351 85 17183327435933729675", "11370993 70 18340201989937115520", "12769317 202 18191584151210470438", "12788726 201 17247251307063307714", "12925494 130 18266178323665983233", "133061 13 17769073985151168712", "13402501 40 18412265051679498884", "13561361 72 18263645245636285857", "13617811 41 18187927326710045821", "14251757 17 18342742918443531816", "14251764 38 18266456692863490716", "14347329 18 18114761407586431468", "14466204 15 18264485084105913074", "14468879 13 18265054824064915730", "14739800 52 18262226738361298315", "15082195 135 18124010370766522623", "15351339 4 17976262331536846074", "16067690 210 17825092959750274977", "17093844 170 18412542124589232584", "18681886 176 17907286655554620627", "20398071 114 18410855468797412608", "21033648 144 18200324345576582470", "21033648 29 18334863839393174064", "21049683 118 17967805042493582275", "21475661 188 18412542145899928118", "23559900 14 18270398291461403182", "238918 7 18270671078310403504", "325973 47 18265900339711583701", "3298306 158 18342451569105009297", "376196 1 18412546517855642102", "4371632 12 15910781682175364346", "437795 96 17551496065541993456", "5047190 48 17763458822196975616", "508180 173 18194697977390006938", "508706 21 18337392763566166182", "5309563 4 16244912459433657258", "7808743 9 18043826479313180828", "9777508 108 18336270153435993290", "9981440 41 18260265270126670507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52985, 10, -2 }, { 1218, 10, -2 }, { 55, 10, -1 }, { 131, 10, -2 }, { 34, 10, -2 }, { 86, 10, -2 }, { -14, 10, -2 }, { -901, 10, -2 }, { 72, 10, -2 }, { 0, 10, 0 }, { -129, 10, -2 }, { 181, 10, -2 }, { 14, 10, -2 }, { 382, 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 { 1162625, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2864, 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, 174, 272, 315, 63, 22, 177, 310, 252, 205, 10, 274, 329, 324, 82, 353, 348, 78, 107, 77, 341, 199, 300, 342, 298, 93, 9, 184, 279, 326, 237, 144, 305, 189, 319, 23, 336, 303, 79, 301, 306, 208, 68, 204, 100, 278, 167, 222, 249, 26, 64, 307, 309, 192, 318, 2, 327, 226, 236, 116, 223, 219, 239, 95, 233, 281, 339, 294, 349, 119, 322, 345, 293, 210, 312, 31, 331, 18, 311, 134, 6, 15, 266, 81, 212, 227, 228, 33, 280, 246, 254, 72, 197, 40, 190, 157, 62, 304, 285, 66, 247, 287, 49, 54, 354, 320, 207, 308, 191, 61, 92, 75, 12, 328, 133, 242, 284, 234, 90, 8, 110, 71, 350, 117, 106, 202, 224, 56, 59, 111, 206, 269, 126, 108, 149, 262, 317, 260, 211, 213, 53, 338, 196, 7, 76, 283, 340, 91, 102, 193, 89, 163, 32, 261, 60, 104, 355, 314, 96, 67, 135, 347, 238, 98, 288, 231, 244, 257, 153, 170, 42, 129, 35, 299, 58, 97, 113, 188, 337, 316, 41, 52, 103, 101, 195, 118, 220, 16, 70, 215, 147, 256, 37, 344, 330, 146, 166, 225, 13, 131, 86, 325, 221, 74, 160, 245, 55, 29, 156, 229, 87, 88, 255, 290, 178, 241, 270, 128, 248, 43, 73, 142, 235, 209, 99, 264, 27, 182, 17, 120, 172, 127, 335, 292, 230, 155, 3, 289, 203, 333, 162, 268, 140, 181, 141, 38, 216, 161, 169, 232, 240, 151, 158, 263, 123, 139, 217, 136, 297, 65, 251, 323, 275, 296, 265, 124, 351, 14, 20, 302, 179, 218, 69, 271, 130, 21, 25, 28, 125, 154, 150, 276, 105, 273, 201, 84, 145, 45, 214, 258, 11, 282, 165, 159, 194, 50, 173, 250, 115, 171, 94, 198, 132, 5, 122, 343, 148, 34, 286, 138, 80, 253, 346, 48, 83, 180, 267, 176, 44, 313, 183, 114, 259, 321, 175, 121, 19, 85, 57, 109, 112, 47, 4, 168, 332, 143, 39, 152, 164, 46, 243, 24, 334, 200, 51, 185, 36, 137, 295, 187, 291, 30, 277, 352, 186 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.36", "12 0.29", "13 -0.15", "15 -0.33", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.99", "20 -0.15", "21 -0.15", "22 0.18", "23 0.16", "24 0.16", "25 -0.15", "26 -0.15", "27 -0.15", "3 0.3", "33 0.15", "34 0.36", "35 0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.71", "40 0.15", "41 0.27", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "6 0.27", "7 0.14", "8 0.28", "9 -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 { "10", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "5 3 4 10 12 15 rings", "6 10 11 12 13 17 18 rings", "6 5 14 16 19 23 24 rings", "6 9 20 21 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }