PC-Compounds ::= { { id { id cid 1287749 }, 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 }, element { o, o, o, o, o, o, 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 }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 10, 13, 23, 30, 15, 17, 8, 8, 9, 17, 34, 25, 11, 16, 11, 18, 31, 15, 20, 21, 15, 32, 33, 17, 22, 24, 19, 35, 19, 36, 38, 23, 37, 26, 39, 25, 40, 27, 28, 41, 29, 27, 42, 43, 29, 44, 45, 46, 47, 48 }, order { single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, 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, 46, 47, 48 }, conformers { { x { { -20798, 10, -4 }, { -88094, 10, -4 }, { -39987, 10, -4 }, { 40743, 10, -4 }, { 95622, 10, -4 }, { 88659, 10, -4 }, { 26053, 10, -4 }, { 864, 10, -2 }, { 13731, 10, -4 }, { -9644, 10, -4 }, { 2487, 10, -4 }, { -57087, 10, -4 }, { -33331, 10, -4 }, { 49389, 10, -4 }, { -43186, 10, -4 }, { 13217, 10, -4 }, { 38516, 10, -4 }, { -10343, 10, -4 }, { 1087, 10, -4 }, { -66027, 10, -4 }, { -6046, 10, -3 }, { 6256, 10, -3 }, { -79031, 10, -4 }, { 46645, 10, -4 }, { 72988, 10, -4 }, { -73465, 10, -4 }, { -82749, 10, -4 }, { 57074, 10, -4 }, { 70245, 10, -4 }, { -101214, 10, -4 }, { 2979, 10, -4 }, { -32244, 10, -4 }, { -37164, 10, -4 }, { 25502, 10, -4 }, { 21594, 10, -4 }, { -19522, 10, -4 }, { -63278, 10, -4 }, { 546, 10, -4 }, { -53579, 10, -4 }, { 6454, 10, -3 }, { 36607, 10, -4 }, { -76357, 10, -4 }, { -92671, 10, -4 }, { 54948, 10, -4 }, { 78112, 10, -4 }, { -101111, 10, -4 }, { -106168, 10, -4 }, { -107092, 10, -4 } }, y { { 3283, 10, -4 }, { -20094, 10, -4 }, { -15206, 10, -4 }, { 18104, 10, -4 }, { -11821, 10, -4 }, { 8995, 10, -4 }, { 2112, 10, -4 }, { -3323, 10, -4 }, { 9083, 10, -4 }, { 9487, 10, -4 }, { 2618, 10, -4 }, { -1687, 10, -4 }, { 7467, 10, -4 }, { -2931, 10, -4 }, { -4052, 10, -4 }, { 22207, 10, -4 }, { 6715, 10, -4 }, { 22717, 10, -4 }, { 29077, 10, -4 }, { -12154, 10, -4 }, { 10877, 10, -4 }, { 1465, 10, -4 }, { -9941, 10, -4 }, { -1658, 10, -3 }, { -7787, 10, -4 }, { 1309, 10, -3 }, { 2681, 10, -4 }, { -25832, 10, -4 }, { -21436, 10, -4 }, { -17136, 10, -4 }, { -769, 10, -3 }, { 10479, 10, -4 }, { 15606, 10, -4 }, { -7295, 10, -4 }, { 27819, 10, -4 }, { 28504, 10, -4 }, { -22034, 10, -4 }, { 394, 10, -2 }, { 19248, 10, -4 }, { 12136, 10, -4 }, { -20468, 10, -4 }, { 22921, 10, -4 }, { 5093, 10, -4 }, { -36457, 10, -4 }, { -28931, 10, -4 }, { -14314, 10, -4 }, { -9629, 10, -4 }, { -2634, 10, -3 } }, z { { 11711, 10, -4 }, { -2529, 10, -4 }, { 10592, 10, -4 }, { -7706, 10, -4 }, { 762, 10, -4 }, { 111, 10, -3 }, { 1184, 10, -4 }, { 35, 10, -3 }, { 1663, 10, -4 }, { 6981, 10, -4 }, { 6501, 10, -4 }, { 1689, 10, -4 }, { 6329, 10, -4 }, { -2818, 10, -4 }, { 6547, 10, -4 }, { -2709, 10, -4 }, { -3291, 10, -4 }, { 2615, 10, -4 }, { -223, 10, -3 }, { 1902, 10, -4 }, { -2817, 10, -4 }, { -1488, 10, -4 }, { -2631, 10, -4 }, { -3683, 10, -4 }, { -1023, 10, -4 }, { -7351, 10, -4 }, { -7258, 10, -4 }, { -3219, 10, -4 }, { -1889, 10, -4 }, { -7294, 10, -4 }, { 9912, 10, -4 }, { -4164, 10, -4 }, { 12569, 10, -4 }, { 4992, 10, -4 }, { -6568, 10, -4 }, { 3073, 10, -4 }, { 548, 10, -3 }, { -5569, 10, -4 }, { -3072, 10, -4 }, { -759, 10, -4 }, { -5115, 10, -4 }, { -10954, 10, -4 }, { -10917, 10, -4 }, { -3982, 10, -4 }, { -1581, 10, -4 }, { -17876, 10, -4 }, { -1042, 10, -4 }, { -6498, 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 "0013A64500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1127951, 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 { 55914, 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 { "10 15 11240000049128581669", "10162869 55 18409449198559250548", "10391435 84 18408602595732559826", "106641 1 12895351101450625545", "10670039 82 17022896840633081685", "11135609 127 17822580520927731596", "11135609 99 18059573650375719311", "11386260 185 17240768427423664637", "11408170 108 17560811982666159206", "11410812 94 16805598119366886684", "12082328 90 18412542099067037093", "12202916 173 18408045096077390754", "12539765 74 11241974754695354320", "12592606 108 18410855469240517815", "12643181 29 18113621196569230475", "12645989 146 18409729608558041389", "12664476 115 8790886259457770030", "13383668 1 17677323919824086898", "13811026 1 18335422382578164163", "13885169 127 18409449146560979773", "14849402 71 9294992575559454031", "15183329 4 17967248685599413009", "15198563 99 16950562121349494572", "15320294 125 17561078138090059341", "15326923 82 18335419093667541004", "15399244 38 17988639683717396655", "15510794 2 18186524336634264507", "155225 1 11386359345280510343", "15690457 1 18202563981704976342", "15706992 2 8502373364799520047", "16126227 98 9150878477961653529", "16992610 120 10519700142509033712", "18603816 31 17846207887378339399", "19301676 85 18261398806101081571", "19611394 137 11743255360172600269", "19841028 212 18264768771033499082", "20105231 36 17774731845483104494", "2026 5 18342740676782482831", "20721686 124 12252177460296076216", "21033648 29 8717958926611246878", "21130935 74 17986395491128723578", "212700 22 18410854360680883423", "21585482 111 9367085349822554043", "21792961 116 17894635851243132977", "22224240 67 11527946751412462349", "232437 2 18412545405722317262", "23389318 12 18336555975679055228", "23559900 14 18338795741057927569", "23576562 1 16806459183306011495", "249057 3 16443070516557160173", "3004659 81 18040997340757013176", "3092352 35 12468359063729054521", "335352 9 18260831518055337422", "474113 269 17023174974188364418", "54039377 194 18342455959457981943", "5758199 1 10087641498870570885", "59682541 35 16917345939878515786", "6009941 240 17458350761837460499", "6126387 218 18341613689905587625", "6438161 24 18412544327563966287", "6698420 124 8790876385459546364", "67123 10 18412825789555496310", "9689198 14 7997969085399880329", "9953998 17 11815895665951990973", "9962374 69 18200867473875611213" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57221, 10, -2 }, { 3423, 10, -2 }, { 251, 10, -2 }, { 83, 10, -2 }, { 801, 10, -2 }, { 22, 10, -2 }, { -5, 10, -2 }, { -2127, 10, -2 }, { 642, 10, -2 }, { -48, 10, -2 }, { 31, 10, -2 }, { 71, 10, -2 }, { 2, 10, -2 }, { 5, 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 { 1242052, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3115, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 241, 308, 216, 280, 46, 278, 231, 155, 312, 22, 161, 73, 140, 333, 9, 196, 178, 64, 171, 17, 66, 122, 205, 49, 291, 166, 192, 54, 52, 51, 323, 12, 154, 119, 137, 86, 32, 243, 29, 184, 290, 133, 299, 70, 13, 124, 214, 288, 76, 257, 199, 75, 101, 247, 126, 306, 145, 30, 141, 279, 142, 125, 208, 65, 82, 173, 212, 186, 36, 197, 337, 303, 244, 91, 159, 223, 117, 153, 135, 200, 182, 193, 251, 143, 282, 305, 118, 220, 336, 222, 139, 163, 150, 60, 201, 327, 43, 270, 297, 157, 314, 188, 152, 218, 83, 175, 84, 269, 210, 77, 151, 260, 16, 189, 1, 100, 85, 267, 207, 245, 332, 262, 295, 165, 87, 94, 72, 211, 268, 147, 19, 106, 310, 234, 120, 24, 233, 35, 18, 298, 114, 39, 217, 294, 191, 149, 315, 202, 130, 31, 53, 271, 96, 115, 246, 110, 158, 111, 23, 45, 307, 289, 62, 181, 185, 261, 235, 42, 27, 146, 301, 109, 215, 293, 272, 107, 194, 38, 167, 89, 56, 319, 112, 20, 292, 169, 21, 104, 313, 108, 28, 98, 132, 172, 48, 286, 92, 90, 302, 11, 187, 44, 127, 40, 8, 176, 321, 26, 221, 331, 4, 195, 148, 204, 67, 78, 7, 335, 296, 10, 129, 102, 274, 206, 170, 121, 164, 113, 25, 37, 55, 134, 131, 14, 229, 228, 57, 190, 236, 219, 177, 5, 15, 237, 74, 69, 259, 97, 99, 242, 276, 180, 71, 79, 33, 239, 213, 168, 50, 128, 6, 160, 198, 88, 93, 61, 116, 324, 179, 309, 59, 330, 123, 105, 238, 81, 136, 264, 256, 227, 273, 287, 230, 2, 266, 300, 95, 252, 322, 68, 254, 311, 265, 277, 258, 138, 203, 156, 263, 103, 162, 317, 224, 34, 318, 58, 144, 41, 304, 316, 325, 255, 80, 209, 174, 183, 63, 285, 328, 326, 320, 249, 275, 334, 248, 226, 225, 329, 232, 253, 250, 47, 240, 284, 281, 283 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 0.08", "11 -0.15", "12 0.09", "13 0.34", "14 0.09", "15 0.42", "16 -0.15", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.13", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.28", "31 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.52", "6 -0.52", "7 -0.55", "8 0.91", "9 0.12" } }, { 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 { 9, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "6 12 20 21 23 26 27 rings", "6 14 22 24 25 28 29 rings", "6 9 10 11 16 18 19 rings" } } }, count { heavy-atom 30, 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 4 } } }