PC-Compounds ::= { { id { id cid 46597390 }, 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 }, element { o, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 10, 13, 16, 6, 6, 15, 16, 17, 23, 8, 9, 10, 24, 9, 11, 25, 26, 27, 12, 28, 29, 30, 14, 31, 14, 15, 32, 33, 34, 18, 35, 36, 37, 19, 20, 21, 38, 22, 39, 23, 40, 23, 41 }, order { single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 24, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 11, below 25, 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 }, conformers { { x { { 14771, 10, -4 }, { 6988, 10, -4 }, { -48497, 10, -4 }, { -41409, 10, -4 }, { 18507, 10, -4 }, { -39887, 10, -4 }, { 15125, 10, -4 }, { 204, 10, -4 }, { 8777, 10, -4 }, { 21226, 10, -4 }, { -6573, 10, -4 }, { 33921, 10, -4 }, { 23438, 10, -4 }, { 35357, 10, -4 }, { 18427, 10, -4 }, { 7302, 10, -4 }, { 30936, 10, -4 }, { -4813, 10, -4 }, { -14526, 10, -4 }, { -6724, 10, -4 }, { -26147, 10, -4 }, { -18346, 10, -4 }, { -28057, 10, -4 }, { 20464, 10, -4 }, { -5885, 10, -4 }, { 8465, 10, -4 }, { 10034, 10, -4 }, { -525, 10, -4 }, { -16069, 10, -4 }, { -8735, 10, -4 }, { 41265, 10, -4 }, { 44086, 10, -4 }, { 8407, 10, -4 }, { 24806, 10, -4 }, { 38974, 10, -4 }, { 33444, 10, -4 }, { 29887, 10, -4 }, { -13135, 10, -4 }, { 773, 10, -4 }, { -33493, 10, -4 }, { -19496, 10, -4 } }, y { { 9072, 10, -4 }, { -36901, 10, -4 }, { -1259, 10, -4 }, { 1308, 10, -3 }, { -25064, 10, -4 }, { 2631, 10, -4 }, { 33589, 10, -4 }, { 3481, 10, -3 }, { 37153, 10, -4 }, { 19652, 10, -4 }, { 46362, 10, -4 }, { 1606, 10, -3 }, { -1389, 10, -4 }, { 2396, 10, -4 }, { -1436, 10, -3 }, { -27926, 10, -4 }, { -32575, 10, -4 }, { -2008, 10, -3 }, { -24208, 10, -4 }, { -8428, 10, -4 }, { -16684, 10, -4 }, { -902, 10, -4 }, { -503, 10, -3 }, { 41487, 10, -4 }, { 25871, 10, -4 }, { 29703, 10, -4 }, { 47294, 10, -4 }, { 55486, 10, -4 }, { 48417, 10, -4 }, { 44121, 10, -4 }, { 22457, 10, -4 }, { -3777, 10, -4 }, { -12973, 10, -4 }, { -17336, 10, -4 }, { -26024, 10, -4 }, { -36788, 10, -4 }, { -40764, 10, -4 }, { -33271, 10, -4 }, { -512, 10, -3 }, { -20202, 10, -4 }, { 8113, 10, -4 } }, z { { -7341, 10, -4 }, { 13832, 10, -4 }, { -9843, 10, -4 }, { 5192, 10, -4 }, { -2708, 10, -4 }, { -1585, 10, -4 }, { -125, 10, -4 }, { 906, 10, -4 }, { 12997, 10, -4 }, { -1769, 10, -4 }, { -5481, 10, -4 }, { 213, 10, -3 }, { -6997, 10, -4 }, { -1267, 10, -4 }, { -12658, 10, -4 }, { 5307, 10, -4 }, { -1627, 10, -4 }, { 3537, 10, -4 }, { -5585, 10, -4 }, { 10962, 10, -4 }, { -7283, 10, -4 }, { 9265, 10, -4 }, { 142, 10, -4 }, { -5306, 10, -4 }, { 681, 10, -4 }, { 20864, 10, -4 }, { 16602, 10, -4 }, { -5149, 10, -4 }, { -44, 10, -3 }, { -15975, 10, -4 }, { 6816, 10, -4 }, { 249, 10, -4 }, { -1681, 10, -3 }, { -21067, 10, -4 }, { 1766, 10, -4 }, { -11405, 10, -4 }, { 5541, 10, -4 }, { -11423, 10, -4 }, { 18105, 10, -4 }, { -1448, 10, -3 }, { 15227, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C7050E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 5576, 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 { 35605, 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 { "10074138 170 16386172671248239083", "104564 63 17689171014750154854", "10675989 125 18341048605749695657", "11221954 11 17908431603292091974", "11370993 70 17908976956780650437", "11578080 2 16975298754059035474", "12038231 1 18339361988860442557", "12403260 363 17907847749865002078", "12769317 202 18335685157731543893", "13122387 1 18411705408645296925", "13140716 1 18334861593199768242", "14466204 15 18339350994023415024", "192875 21 17910378812757543206", "19591789 44 14086836408660174591", "19930381 70 18337952410974722797", "20621476 13 18410007758375795205", "20905425 154 18197218040317395412", "21197605 99 17474131812351558193", "21344244 78 17829022348431807531", "22749437 52 17621596545972112496", "23227448 37 18125442162112106375", "23558518 356 17907012134107849479", "23559900 14 17547850115238195928", "238 59 17983290718666511127", "3014063 31 18194120707651682141", "35225 105 15512150378460527916", "3524813 1 18114175302968386861", "469060 322 15096212053376107464", "474 4 18268430311798027835", "5171179 24 18056475042379070978", "5939293 188 18339356487070302016", "6438718 38 17048495428824822381", "7226269 152 18336283305532877798", "7471813 234 18121486956314176751", "7832392 63 18341617009735868247", "84936 182 18339359768151016123", "9709674 26 17619351347707244804", "9981440 41 17907288102920929410" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43989, 10, -2 }, { 618, 10, -2 }, { 59, 10, -1 }, { 107, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { -12, 10, -2 }, { 479, 10, -2 }, { 44, 10, -2 }, { -19, 10, -2 }, { 4, 10, -2 }, { 16, 10, -2 }, { -8, 10, -2 }, { 92, 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 { 937675, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2468, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 31, 298, 290, 63, 150, 95, 240, 334, 332, 105, 86, 245, 228, 43, 287, 199, 217, 361, 25, 208, 331, 155, 338, 36, 343, 87, 358, 161, 172, 198, 27, 304, 206, 34, 77, 165, 131, 151, 280, 210, 315, 12, 201, 267, 216, 53, 274, 351, 344, 241, 311, 100, 225, 244, 56, 118, 283, 282, 135, 301, 259, 104, 186, 357, 42, 41, 28, 10, 132, 296, 337, 128, 270, 278, 164, 207, 101, 293, 269, 265, 70, 26, 84, 45, 209, 174, 54, 219, 183, 178, 355, 360, 347, 69, 40, 276, 85, 328, 93, 160, 264, 365, 83, 74, 20, 323, 94, 38, 149, 299, 215, 250, 313, 368, 140, 268, 230, 238, 49, 145, 141, 370, 32, 202, 292, 142, 65, 121, 194, 110, 364, 14, 122, 173, 190, 163, 260, 116, 327, 58, 256, 233, 106, 67, 21, 64, 154, 310, 272, 320, 196, 138, 248, 184, 158, 187, 33, 129, 130, 98, 102, 175, 263, 137, 79, 285, 297, 81, 44, 218, 52, 168, 22, 349, 8, 72, 6, 76, 107, 156, 366, 295, 321, 136, 139, 126, 336, 300, 133, 249, 109, 189, 333, 13, 18, 326, 203, 19, 261, 124, 166, 48, 191, 231, 204, 353, 111, 356, 182, 15, 319, 253, 61, 275, 148, 177, 200, 75, 307, 108, 303, 251, 153, 339, 341, 312, 317, 117, 294, 23, 346, 305, 286, 91, 60, 325, 213, 180, 362, 288, 169, 192, 66, 68, 92, 350, 236, 345, 247, 354, 273, 114, 78, 82, 120, 24, 62, 318, 232, 284, 277, 242, 359, 322, 16, 226, 342, 214, 57, 352, 2, 185, 252, 127, 80, 143, 99, 46, 162, 55, 308, 302, 113, 257, 227, 35, 316, 220, 330, 239, 115, 147, 235, 157, 170, 123, 5, 171, 3, 289, 181, 195, 47, 324, 176, 223, 205, 229, 134, 4, 291, 96, 89, 197, 335, 144, 7, 30, 73, 314, 309, 211, 306, 51, 11, 50, 17, 329, 348, 90, 369, 255, 167, 159, 271, 9, 234, 222, 254, 188, 88, 119, 29, 262, 363, 212, 281, 246, 224, 97, 279, 39, 243, 112, 146, 152, 193, 59, 258, 221, 266, 179, 103, 237, 340, 125, 71, 367 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.28", "10 0.05", "11 0.09", "12 -0.15", "13 -0.04", "14 -0.15", "15 0.48", "16 0.54", "17 0.3", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.13", "24 0.1", "25 0.1", "26 0.1", "27 0.1", "3 -0.52", "31 0.15", "32 0.15", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "41 0.15", "5 -0.66", "6 0.91", "7 -0.01", "8 -0.19", "9 -0.2" } }, { 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 { 66, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "5 1 10 12 13 14 rings", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }