PC-Compounds ::= { { id { id cid 5663 }, 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, 50, 51, 52, 53, 54 }, element { o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 16, 22, 25, 28, 27, 29, 8, 9, 12, 10, 11, 16, 17, 22, 45, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 18, 14, 15, 17, 38, 19, 39, 40, 21, 20, 20, 41, 22, 42, 43, 44, 23, 24, 25, 46, 26, 47, 27, 27, 48, 49, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 31762, 10, -4 }, { -86761, 10, -4 }, { 56539, 10, -4 }, { 66429, 10, -4 }, { -14113, 10, -4 }, { 14148, 10, -4 }, { -68492, 10, -4 }, { -4464, 10, -4 }, { -9101, 10, -4 }, { 9344, 10, -4 }, { 3925, 10, -4 }, { -27696, 10, -4 }, { -46885, 10, -4 }, { -33313, 10, -4 }, { -53368, 10, -4 }, { 27625, 10, -4 }, { -54781, 10, -4 }, { -35634, 10, -4 }, { -65287, 10, -4 }, { -49207, 10, -4 }, { 37801, 10, -4 }, { -74625, 10, -4 }, { 42427, 10, -4 }, { 42724, 10, -4 }, { 52058, 10, -4 }, { 52352, 10, -4 }, { 57021, 10, -4 }, { 49481, 10, -4 }, { 80093, 10, -4 }, { -3873, 10, -4 }, { -7552, 10, -4 }, { -7432, 10, -4 }, { -16365, 10, -4 }, { 8976, 10, -4 }, { 16418, 10, -4 }, { 2228, 10, -4 }, { 7694, 10, -4 }, { -27367, 10, -4 }, { -56633, 10, -4 }, { -46194, 10, -4 }, { -31523, 10, -4 }, { -61877, 10, -4 }, { -7093, 10, -3 }, { -5529, 10, -3 }, { -74185, 10, -4 }, { 38574, 10, -4 }, { 39141, 10, -4 }, { 56166, 10, -4 }, { 39063, 10, -4 }, { 49907, 10, -4 }, { 54262, 10, -4 }, { 82297, 10, -4 }, { 8635, 10, -3 }, { 82415, 10, -4 } }, y { { -28653, 10, -4 }, { 14268, 10, -4 }, { 20011, 10, -4 }, { 17036, 10, -4 }, { -9897, 10, -4 }, { -15371, 10, -4 }, { 555, 10, -4 }, { 1056, 10, -4 }, { -23651, 10, -4 }, { -3295, 10, -4 }, { -24221, 10, -4 }, { -7331, 10, -4 }, { 7047, 10, -4 }, { 4267, 10, -4 }, { 18952, 10, -4 }, { -18554, 10, -4 }, { -198, 10, -3 }, { -163, 10, -2 }, { 23727, 10, -4 }, { -13686, 10, -4 }, { -9217, 10, -4 }, { 1246, 10, -3 }, { 1091, 10, -4 }, { -10743, 10, -4 }, { 9946, 10, -4 }, { -1888, 10, -4 }, { 8455, 10, -4 }, { 32391, 10, -4 }, { 13523, 10, -4 }, { 4154, 10, -4 }, { 9739, 10, -4 }, { -2744, 10, -3 }, { -30211, 10, -4 }, { -5677, 10, -4 }, { 4936, 10, -4 }, { -21036, 10, -4 }, { -345, 10, -2 }, { 11194, 10, -4 }, { 16053, 10, -4 }, { 27173, 10, -4 }, { -25355, 10, -4 }, { 28506, 10, -4 }, { 31169, 10, -4 }, { -20753, 10, -4 }, { -6838, 10, -4 }, { 2272, 10, -4 }, { -18764, 10, -4 }, { -3102, 10, -4 }, { 31013, 10, -4 }, { 36597, 10, -4 }, { 39389, 10, -4 }, { 12819, 10, -4 }, { 21364, 10, -4 }, { 4041, 10, -4 } }, z { { 12076, 10, -4 }, { -3661, 10, -4 }, { 12596, 10, -4 }, { -13204, 10, -4 }, { 1268, 10, -4 }, { 4427, 10, -4 }, { -6074, 10, -4 }, { 2551, 10, -4 }, { 1992, 10, -4 }, { -2364, 10, -4 }, { 9936, 10, -4 }, { -426, 10, -4 }, { 2997, 10, -4 }, { 4931, 10, -4 }, { 9455, 10, -4 }, { 6395, 10, -4 }, { -4239, 10, -4 }, { -7573, 10, -4 }, { 1295, 10, -4 }, { -9435, 10, -4 }, { 1295, 10, -4 }, { -2673, 10, -4 }, { 9426, 10, -4 }, { -11637, 10, -4 }, { 4585, 10, -4 }, { -16476, 10, -4 }, { -8366, 10, -4 }, { 12013, 10, -4 }, { -11111, 10, -4 }, { 13057, 10, -4 }, { -3397, 10, -4 }, { -8165, 10, -4 }, { 6944, 10, -4 }, { -13065, 10, -4 }, { -1075, 10, -4 }, { 20297, 10, -4 }, { 1027, 10, -3 }, { 10837, 10, -4 }, { 19518, 10, -4 }, { 10489, 10, -4 }, { -11952, 10, -4 }, { -7973, 10, -4 }, { 7019, 10, -4 }, { -15018, 10, -4 }, { -10098, 10, -4 }, { 19525, 10, -4 }, { -18034, 10, -4 }, { -2658, 10, -3 }, { 15075, 10, -4 }, { 1916, 10, -4 }, { 18921, 10, -4 }, { -413, 10, -4 }, { -15461, 10, -4 }, { -16061, 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 "0000161F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1161714, 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 { 50777, 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 16587745334803538493", "10280341 67 18195808703668782444", "10319926 262 12396569707267380943", "10554248 39 18124298438312726759", "10906281 52 17895202133758956878", "11007060 377 18410576232358935499", "11408170 253 17843688755953049681", "11409948 41 16056057757974714060", "11578821 258 18187644653744090741", "12236239 1 18337667517563097915", "13668630 136 12895066306653904749", "13690498 29 17630880694094297735", "13782708 43 13183013008795152397", "14216079 64 9655576310144801585", "14347332 77 10519994763642256131", "14394314 77 18336834108982013373", "14461889 52 17458354064983777011", "14528608 73 18342737429417382786", "14556957 393 15769510805762594489", "14565420 104 17749387027397080875", "14790565 3 18340485561100375491", "14931854 50 18200889426355891840", "15064981 194 18198921377360688009", "15082195 135 17703794695640732946", "15183329 4 17632583729471150393", "15188451 53 8430315714468276399", "15276724 80 18263078834398381173", "1577012 14 18408037420532631903", "15840311 113 18187088300189489759", "16994733 274 17967810506235274977", "20281389 69 18262233318830982729", "20511986 3 18336253579589396575", "21130935 74 17531249401542036491", "21298829 104 18261115183518532900", "21424621 283 18334858316271128827", "21585482 111 18042122072654941101", "22061861 79 14908177543111541239", "23081809 10 18410282593739475375", "23516275 100 18126552655803713848", "23559900 14 17560506387991214873", "23576562 1 17845358016661940229", "24771293 8 18264479753919857484", "312425 54 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1213, 10, -2 }, { 41, 10, -2 }, { 11, 10, -2 }, { 1833, 10, -2 }, { 629, 10, -2 }, { -137, 10, -2 }, { -1, 10, 0 }, { -179, 10, -2 }, { 5, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1205234, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 306, 10, 0 } } } } }, 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 { 2, 65, 36, 26, 17, 68, 34, 54, 48, 10, 49, 69, 67, 56, 62, 18, 45, 24, 38, 39, 37, 12, 31, 60, 7, 19, 13, 51, 23, 41, 42, 46, 66, 9, 44, 50, 29, 15, 40, 33, 28, 3, 32, 22, 53, 11, 52, 55, 5, 6, 4, 20, 58, 57, 63, 21, 27, 43, 35, 8, 70, 16, 61, 30, 64, 47, 25, 14, 59, 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 { "36", "1 -0.57", "10 0.3", "11 0.3", "12 0.1", "13 -0.14", "14 -0.15", "15 0.14", "16 0.54", "17 0.12", "18 -0.15", "19 0.06", "2 -0.57", "20 -0.15", "21 0.09", "22 0.57", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.08", "28 0.28", "29 0.28", "3 -0.36", "38 0.15", "4 -0.36", "41 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "5 -0.84", "6 -0.66", "7 -0.55", "8 0.37", "9 0.37" } }, { 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 { 68, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "6 12 13 14 17 18 20 rings", "6 21 23 24 25 26 27 rings", "6 5 6 8 9 10 11 rings", "6 7 13 15 17 19 22 rings" } } }, count { heavy-atom 29, 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 } } }