PC-Compounds ::= { { id { id cid 16796073 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 7, 7, 9, 23, 8, 29, 30, 11, 17, 6, 7, 19, 20, 8, 10, 12, 11, 21, 22, 13, 24, 15, 14, 25, 14, 26, 27, 16, 28, 18, 31, 18, 32, 33 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -3123, 10, -4 }, { 9391, 10, -4 }, { -17957, 10, -4 }, { 28593, 10, -4 }, { -13403, 10, -4 }, { -25742, 10, -4 }, { -2064, 10, -4 }, { -27659, 10, -4 }, { 21562, 10, -4 }, { -35438, 10, -4 }, { 30443, 10, -4 }, { -39272, 10, -4 }, { -47049, 10, -4 }, { -48965, 10, -4 }, { 39867, 10, -4 }, { 47912, 10, -4 }, { 36595, 10, -4 }, { 46309, 10, -4 }, { -15791, 10, -4 }, { -9846, 10, -4 }, { 267, 10, -2 }, { 19038, 10, -4 }, { 938, 10, -3 }, { -34075, 10, -4 }, { -40895, 10, -4 }, { -54594, 10, -4 }, { -58006, 10, -4 }, { 41031, 10, -4 }, { -19551, 10, -4 }, { -8966, 10, -4 }, { 55414, 10, -4 }, { 34943, 10, -4 }, { 52466, 10, -4 } }, y { { -7226, 10, -4 }, { -16183, 10, -4 }, { 18867, 10, -4 }, { 302, 10, -3 }, { -9663, 10, -4 }, { -3286, 10, -4 }, { -1078, 10, -3 }, { 10513, 10, -4 }, { -1823, 10, -3 }, { -11383, 10, -4 }, { -6076, 10, -4 }, { 16214, 10, -4 }, { -5681, 10, -4 }, { 8116, 10, -4 }, { -48, 10, -2 }, { 654, 10, -3 }, { 13912, 10, -4 }, { 16123, 10, -4 }, { -19863, 10, -4 }, { -457, 10, -3 }, { -26919, 10, -4 }, { -20688, 10, -4 }, { -18679, 10, -4 }, { -22147, 10, -4 }, { 26952, 10, -4 }, { -11984, 10, -4 }, { 12554, 10, -4 }, { -12323, 10, -4 }, { 28856, 10, -4 }, { 15294, 10, -4 }, { 7913, 10, -4 }, { 21085, 10, -4 }, { 25041, 10, -4 } }, z { { 1178, 10, -3 }, { -5602, 10, -4 }, { -11156, 10, -4 }, { 11432, 10, -4 }, { -10009, 10, -4 }, { -4501, 10, -4 }, { 69, 10, -4 }, { -52, 10, -2 }, { 1898, 10, -4 }, { 1417, 10, -4 }, { 1605, 10, -4 }, { 19, 10, -4 }, { 6636, 10, -4 }, { 5938, 10, -4 }, { -8473, 10, -4 }, { -8459, 10, -4 }, { 11117, 10, -4 }, { 1488, 10, -4 }, { -13335, 10, -4 }, { -19035, 10, -4 }, { -2356, 10, -4 }, { 12278, 10, -4 }, { -1545, 10, -3 }, { 206, 10, -3 }, { -458, 10, -4 }, { 11252, 10, -4 }, { 10005, 10, -4 }, { -162, 10, -2 }, { -11448, 10, -4 }, { -14039, 10, -4 }, { -16189, 10, -4 }, { 19089, 10, -4 }, { 1694, 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 "010049A900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 514462, 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 { 35521, 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 { "10498660 4 18409161100089095092", "10670039 82 18187091624726441692", "11405975 8 18263923237516137731", "11595378 159 17167856431087988148", "11715629 250 18410844465302125502", "11796584 16 9943807763985171133", "12363563 72 7925632249610064362", "12555020 224 10159699067186096441", "12596602 18 16009036115528700088", "12730499 353 18342187673740930746", "13081056 2 18411983559353756694", "13897977 58 18408889538170729439", "1420 369 11314309433936534121", "14252887 29 13912599438437555146", "14341114 328 17530966903566114224", "14528608 73 18202277018134393599", "15210252 30 18411985797486249832", "15239154 128 18272369758939000643", "15880784 105 14634865353568321672", "17834072 14 8070027774395914777", "17868525 174 17684637741262139362", "17870717 6 9943530738763306257", "18186145 218 17561357400789528050", "19862831 5 16702303459891662386", "20374829 77 10735881655373132886", "20645477 70 17131846365117812702", "21250096 35 10881397638553453494", "21652331 79 18408884031579784669", "221357 26 17989210317698884632", "23227448 37 18271523224984832215", "23402655 69 17704074027697547764", "23403322 49 8574710204731335309", "23557571 272 18339655524110471847", "23559900 14 18121775024266263707", "3009799 131 17775012293751056124", "32948 21 12679468564415348523", "38570 142 16734416961225068620", "474 4 18113622304396050644", "4921388 177 14836110105087692781", "5104073 3 18261395490612039067", "5281201 14 18201726115601232430", "633830 44 18272365369440518702", "6442390 28 18334861644955484482", "76465 3 11603118196776523977", "7808743 9 18192430999251392692", "8988823 20 13623536800075554207", "960060 61 13110964249446884784", "9882013 296 17168143433729514462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34962, 10, -2 }, { 1162, 10, -2 }, { 191, 10, -2 }, { 108, 10, -2 }, { 119, 10, -2 }, { 24, 10, -2 }, { 3, 10, -2 }, { 43, 10, -1 }, { 8, 10, -1 }, { 19, 10, -2 }, { -9, 10, -2 }, { 31, 10, -2 }, { 13, 10, -2 }, { 55, 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 { 740472, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1939, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 164, 175, 275, 347, 285, 135, 92, 22, 357, 343, 173, 401, 170, 380, 373, 247, 28, 50, 239, 215, 119, 77, 388, 217, 404, 276, 110, 206, 38, 109, 378, 298, 392, 379, 95, 250, 345, 55, 146, 248, 141, 194, 293, 61, 159, 302, 257, 381, 46, 244, 125, 402, 202, 6, 96, 73, 144, 152, 222, 303, 57, 104, 315, 235, 372, 147, 183, 210, 398, 91, 48, 108, 114, 308, 200, 267, 390, 160, 333, 11, 266, 386, 87, 346, 179, 192, 272, 145, 9, 342, 264, 84, 229, 17, 162, 318, 15, 251, 196, 262, 383, 254, 339, 157, 112, 207, 131, 69, 376, 271, 63, 382, 105, 367, 80, 12, 394, 82, 16, 349, 391, 166, 88, 396, 281, 29, 305, 384, 176, 14, 18, 111, 113, 68, 13, 151, 350, 70, 20, 137, 278, 149, 261, 310, 312, 136, 27, 121, 66, 203, 344, 10, 163, 340, 127, 35, 86, 337, 139, 187, 153, 336, 195, 44, 389, 258, 400, 51, 253, 374, 274, 227, 74, 128, 40, 199, 182, 85, 198, 45, 295, 256, 106, 178, 208, 32, 265, 72, 238, 102, 277, 252, 348, 155, 71, 359, 360, 26, 323, 309, 366, 317, 99, 190, 371, 297, 21, 130, 395, 240, 89, 243, 181, 364, 269, 375, 205, 338, 56, 273, 172, 218, 103, 228, 233, 327, 41, 209, 67, 292, 236, 59, 118, 259, 79, 399, 290, 246, 123, 287, 193, 219, 313, 23, 116, 81, 284, 101, 403, 191, 324, 167, 211, 60, 184, 268, 133, 369, 30, 62, 300, 107, 177, 120, 65, 100, 321, 188, 165, 362, 282, 212, 171, 385, 221, 158, 19, 138, 140, 39, 185, 8, 352, 294, 34, 226, 288, 397, 311, 180, 213, 325, 161, 361, 225, 231, 31, 232, 370, 174, 201, 329, 304, 47, 363, 301, 279, 134, 33, 245, 332, 97, 54, 316, 52, 64, 241, 216, 355, 169, 122, 328, 326, 230, 224, 263, 78, 322, 168, 189, 270, 1, 220, 260, 197, 143, 93, 124, 358, 49, 4, 296, 249, 58, 242, 223, 142, 286, 299, 83, 289, 354, 335, 132, 255, 341, 75, 320, 154, 129, 331, 36, 280, 306, 150, 204, 330, 76, 291, 356, 53, 94, 234, 365, 334, 377, 98, 24, 115, 314, 37, 283, 156, 393, 405, 319, 90, 7, 307, 387, 117, 351, 25, 148, 2, 214, 5, 353, 368, 237, 42, 186, 43, 126 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.15", "11 0.17", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 -0.15", "2 -0.73", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.9", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "4 -0.62", "5 0.2", "6 -0.14", "7 0.57", "8 0.1", "9 0.44" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 4 11 15 16 17 18 rings", "6 6 8 10 12 13 14 rings" } } }, count { heavy-atom 18, 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 2 } } }