PC-Compounds ::= { { id { id cid 70698657 }, 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 }, element { f, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28 }, aid2 { 27, 5, 6, 13, 7, 8, 9, 13, 8, 9, 7, 10, 14, 15, 16, 11, 29, 12, 17, 14, 18, 30, 31, 19, 20, 21, 22, 32, 33, 34, 35, 36, 37, 23, 38, 24, 39, 25, 40, 26, 41, 27, 42, 27, 43, 28, 44, 28, 45, 46 }, order { single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 49068, 10, -4 }, { -15664, 10, -4 }, { -12237, 10, -4 }, { -132, 10, -3 }, { -315, 10, -3 }, { -27226, 10, -4 }, { -25143, 10, -4 }, { -1708, 10, -4 }, { 5508, 10, -4 }, { -40035, 10, -4 }, { -5105, 10, -3 }, { -49228, 10, -4 }, { -14043, 10, -4 }, { -36354, 10, -4 }, { 11684, 10, -4 }, { 19807, 10, -4 }, { -64782, 10, -4 }, { -60948, 10, -4 }, { 18164, 10, -4 }, { 17835, 10, -4 }, { 27069, 10, -4 }, { 26475, 10, -4 }, { 30795, 10, -4 }, { 30466, 10, -4 }, { 41001, 10, -4 }, { 40405, 10, -4 }, { 36945, 10, -4 }, { 47668, 10, -4 }, { -41545, 10, -4 }, { -22271, 10, -4 }, { -34958, 10, -4 }, { -70383, 10, -4 }, { -7022, 10, -3 }, { -64504, 10, -4 }, { -67018, 10, -4 }, { -67142, 10, -4 }, { -57827, 10, -4 }, { 1346, 10, -3 }, { 12876, 10, -4 }, { 22024, 10, -4 }, { 20962, 10, -4 }, { 35845, 10, -4 }, { 3526, 10, -3 }, { 46654, 10, -4 }, { 45598, 10, -4 }, { 58514, 10, -4 } }, y { { -30654, 10, -4 }, { 13235, 10, -4 }, { -14536, 10, -4 }, { 30148, 10, -4 }, { 7514, 10, -4 }, { 5289, 10, -4 }, { -8653, 10, -4 }, { -6858, 10, -4 }, { 18235, 10, -4 }, { 1081, 10, -3 }, { 2269, 10, -4 }, { -11565, 10, -4 }, { 26802, 10, -4 }, { -16993, 10, -4 }, { -13126, 10, -4 }, { 176, 10, -2 }, { 8162, 10, -4 }, { -20823, 10, -4 }, { -1583, 10, -3 }, { -1634, 10, -3 }, { 17218, 10, -4 }, { 17363, 10, -4 }, { -21747, 10, -4 }, { -22257, 10, -4 }, { 16597, 10, -4 }, { 16742, 10, -4 }, { -24961, 10, -4 }, { 16358, 10, -4 }, { 21555, 10, -4 }, { 33814, 10, -4 }, { -27777, 10, -4 }, { 4749, 10, -4 }, { 5422, 10, -4 }, { 19107, 10, -4 }, { -18976, 10, -4 }, { -19598, 10, -4 }, { -3132, 10, -3 }, { -13374, 10, -4 }, { -14274, 10, -4 }, { 17396, 10, -4 }, { 17657, 10, -4 }, { -23847, 10, -4 }, { -24753, 10, -4 }, { 16286, 10, -4 }, { 16545, 10, -4 }, { 15861, 10, -4 } }, z { { -316, 10, -4 }, { -532, 10, -4 }, { 296, 10, -4 }, { -596, 10, -4 }, { -401, 10, -4 }, { -268, 10, -4 }, { 203, 10, -4 }, { -122, 10, -4 }, { -249, 10, -4 }, { -377, 10, -4 }, { -2, 10, -3 }, { 448, 10, -4 }, { -791, 10, -4 }, { 559, 10, -4 }, { -175, 10, -4 }, { 115, 10, -4 }, { -119, 10, -4 }, { 852, 10, -4 }, { 11878, 10, -4 }, { -12274, 10, -4 }, { -11788, 10, -4 }, { 12363, 10, -4 }, { 11831, 10, -4 }, { -12321, 10, -4 }, { -11443, 10, -4 }, { 1271, 10, -3 }, { -269, 10, -4 }, { 806, 10, -4 }, { -725, 10, -4 }, { -1046, 10, -4 }, { 921, 10, -4 }, { -8885, 10, -4 }, { 898, 10, -3 }, { -537, 10, -4 }, { 9775, 10, -4 }, { -8092, 10, -4 }, { 1196, 10, -4 }, { 21364, 10, -4 }, { -21723, 10, -4 }, { -2142, 10, -3 }, { 21733, 10, -4 }, { 21213, 10, -4 }, { -2174, 10, -3 }, { -20711, 10, -4 }, { 22247, 10, -4 }, { 1076, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C6A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 870778, 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 { 3565, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10906281 52 18115318902256594889", "1100329 8 17908990898139355817", "11578080 2 13841419348704104460", "11963148 33 18192425501119111411", "12107698 1 18336543807525086938", "12236239 1 17749665307060657588", "12293681 25 17896339045587602427", "12422481 6 18195778883282189034", "12592029 89 18337110193098638104", "13140716 1 18268430144463218985", "14790565 3 18123198905278951633", "14863182 85 18337394945541395502", "14955137 171 17916583125525390166", "15081414 286 18410016550411363249", "15196674 1 18410293610398570215", "15324884 4 17268894798725347070", "15536298 74 18412545409784916131", "15664445 248 18261966257432988252", "1601671 61 18338516451480883945", "16112460 7 18341909463450419179", "17492 89 18338233756696752326", "17909252 39 18271535204192218634", "18681886 176 18191588760354684620", "20028762 73 17768249372757486367", "20600515 1 17548117941230567088", "20691752 17 17458634358807355744", "20721686 56 18408044013882379506", "20905425 154 18341055138346583636", "21033650 10 16733544897531975021", "21279426 13 18336260129631041413", "21421861 104 18041267790631569384", "21792934 111 18339074888077759809", "22182313 1 18189320312893916733", "23559900 14 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name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1256556, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 293, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1 } } } } }, 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 -0.19", "10 -0.15", "11 -0.14", "12 -0.14", "13 0.04", "14 -0.15", "15 0.09", "16 0.05", "17 0.14", "18 0.14", "19 -0.15", "2 0.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "29 0.15", "3 -0.63", "30 0.15", "31 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", "46 0.15", "5 -0.24", "6 -0.02", "7 0.18", "8 0.45", "9 0.17" } }, { 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 { 2, 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 3 acceptor", "3 2 4 13 cation", "5 2 4 5 9 13 rings", "6 15 19 20 23 24 27 rings", "6 16 21 22 25 26 28 rings", "6 2 3 5 6 7 8 rings", "6 6 7 10 11 12 14 rings" } } }, count { heavy-atom 28, 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 1 } } }