PC-Compounds ::= { { id { id cid 9851894 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { cl, s, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 33, 35, 36, 36, 37, 37, 38, 40, 40, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 34, 20, 22, 24, 40, 31, 41, 27, 35, 42, 39, 76, 39, 21, 22, 22, 27, 58, 26, 28, 33, 13, 14, 18, 43, 15, 44, 45, 16, 46, 47, 17, 48, 49, 17, 50, 51, 52, 53, 19, 54, 55, 20, 56, 57, 21, 23, 24, 25, 32, 31, 59, 27, 30, 29, 36, 30, 35, 60, 34, 34, 61, 39, 62, 63, 37, 38, 64, 38, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, double, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -59838, 10, -4 }, { -5935, 10, -4 }, { -2588, 10, -3 }, { -49609, 10, -4 }, { 22726, 10, -4 }, { 6842, 10, -3 }, { 477, 10, -2 }, { 52779, 10, -4 }, { -4402, 10, -4 }, { 16299, 10, -4 }, { 49518, 10, -4 }, { -534, 10, -2 }, { -57519, 10, -4 }, { -64241, 10, -4 }, { -71146, 10, -4 }, { -77858, 10, -4 }, { -81877, 10, -4 }, { -40003, 10, -4 }, { -33631, 10, -4 }, { -20501, 10, -4 }, { -17715, 10, -4 }, { 2724, 10, -4 }, { -27856, 10, -4 }, { -3165, 10, -3 }, { -33944, 10, -4 }, { 39748, 10, -4 }, { 25676, 10, -4 }, { 61531, 10, -4 }, { 59251, 10, -4 }, { 45463, 10, -4 }, { -43828, 10, -4 }, { -41534, 10, -4 }, { 47507, 10, -4 }, { -47622, 10, -4 }, { 70042, 10, -4 }, { 74112, 10, -4 }, { 82684, 10, -4 }, { 84666, 10, -4 }, { 49676, 10, -4 }, { -14248, 10, -4 }, { -61239, 10, -4 }, { 64955, 10, -4 }, { -5232, 10, -3 }, { -50031, 10, -4 }, { -57871, 10, -4 }, { -65022, 10, -4 }, { -61691, 10, -4 }, { -74037, 10, -4 }, { -70436, 10, -4 }, { -77541, 10, -4 }, { -8545, 10, -3 }, { -836, 10, -2 }, { -91345, 10, -4 }, { -4127, 10, -3 }, { -33153, 10, -4 }, { -32085, 10, -4 }, { -40264, 10, -4 }, { 19699, 10, -4 }, { -31038, 10, -4 }, { 4041, 10, -3 }, { -44448, 10, -4 }, { 37435, 10, -4 }, { 54578, 10, -4 }, { 75799, 10, -4 }, { 91098, 10, -4 }, { 94572, 10, -4 }, { -10062, 10, -4 }, { -6656, 10, -4 }, { -16924, 10, -4 }, { -65052, 10, -4 }, { -58711, 10, -4 }, { -69048, 10, -4 }, { 72807, 10, -4 }, { 55407, 10, -4 }, { 63939, 10, -4 }, { 49056, 10, -4 } }, y { { 44252, 10, -4 }, { -20202, 10, -4 }, { 15436, 10, -4 }, { 29014, 10, -4 }, { 15391, 10, -4 }, { -30986, 10, -4 }, { 40566, 10, -4 }, { 30862, 10, -4 }, { 5441, 10, -4 }, { -6856, 10, -4 }, { 5375, 10, -4 }, { -29336, 10, -4 }, { -3726, 10, -3 }, { -19178, 10, -4 }, { -43913, 10, -4 }, { -25859, 10, -4 }, { -33799, 10, -4 }, { -22344, 10, -4 }, { -18256, 10, -4 }, { -11171, 10, -4 }, { 2226, 10, -4 }, { -5598, 10, -4 }, { 12389, 10, -4 }, { 187, 10, -2 }, { 1592, 10, -3 }, { -846, 10, -4 }, { 3499, 10, -4 }, { -1154, 10, -4 }, { -11888, 10, -4 }, { -11568, 10, -4 }, { 2576, 10, -3 }, { 28542, 10, -4 }, { 17125, 10, -4 }, { 32072, 10, -4 }, { -20307, 10, -4 }, { 1594, 10, -4 }, { -17677, 10, -4 }, { -6889, 10, -4 }, { 299, 10, -2 }, { 22762, 10, -4 }, { 21675, 10, -4 }, { -43413, 10, -4 }, { -36535, 10, -4 }, { -44962, 10, -4 }, { -30582, 10, -4 }, { -11424, 10, -4 }, { -14078, 10, -4 }, { -48945, 10, -4 }, { -51657, 10, -4 }, { -32554, 10, -4 }, { -18245, 10, -4 }, { -26899, 10, -4 }, { -38995, 10, -4 }, { -13661, 10, -4 }, { -29153, 10, -4 }, { -27107, 10, -4 }, { -11639, 10, -4 }, { -16418, 10, -4 }, { 11068, 10, -4 }, { -18477, 10, -4 }, { 33404, 10, -4 }, { 16843, 10, -4 }, { 16698, 10, -4 }, { 9985, 10, -4 }, { -2409, 10, -3 }, { -5022, 10, -4 }, { 18142, 10, -4 }, { 22578, 10, -4 }, { 33117, 10, -4 }, { 25864, 10, -4 }, { 11153, 10, -4 }, { 22467, 10, -4 }, { -46674, 10, -4 }, { -42618, 10, -4 }, { -5089, 10, -3 }, { 49069, 10, -4 } }, z { { -4264, 10, -4 }, { -57, 10, -2 }, { -28371, 10, -4 }, { 19542, 10, -4 }, { 1166, 10, -4 }, { -13909, 10, -4 }, { 16859, 10, -4 }, { -3086, 10, -4 }, { -2806, 10, -4 }, { -1874, 10, -4 }, { 8103, 10, -4 }, { 2539, 10, -4 }, { 1502, 10, -3 }, { -1307, 10, -4 }, { 13229, 10, -4 }, { -3069, 10, -4 }, { 9322, 10, -4 }, { 4767, 10, -4 }, { -85, 10, -2 }, { -6313, 10, -4 }, { -4595, 10, -4 }, { -3203, 10, -4 }, { -4606, 10, -4 }, { -16452, 10, -4 }, { 7438, 10, -4 }, { 803, 10, -4 }, { 228, 10, -4 }, { 6496, 10, -4 }, { -2142, 10, -4 }, { -5651, 10, -4 }, { 7633, 10, -4 }, { -16256, 10, -4 }, { 16333, 10, -4 }, { -4213, 10, -4 }, { -5493, 10, -4 }, { 1197, 10, -3 }, { -94, 10, -4 }, { 85, 10, -2 }, { 8693, 10, -4 }, { -32143, 10, -4 }, { 23309, 10, -4 }, { -7902, 10, -4 }, { -5694, 10, -4 }, { 17223, 10, -4 }, { 23723, 10, -4 }, { 6423, 10, -4 }, { -10655, 10, -4 }, { 22525, 10, -4 }, { 5492, 10, -4 }, { -11753, 10, -4 }, { -5182, 10, -4 }, { 17675, 10, -4 }, { 7466, 10, -4 }, { 11348, 10, -4 }, { 999, 10, -3 }, { -14802, 10, -4 }, { -14168, 10, -4 }, { -2468, 10, -4 }, { 16735, 10, -4 }, { -12268, 10, -4 }, { -25538, 10, -4 }, { 20576, 10, -4 }, { 24677, 10, -4 }, { 18631, 10, -4 }, { -261, 10, -3 }, { 12567, 10, -4 }, { -41126, 10, -4 }, { -2427, 10, -3 }, { -34472, 10, -4 }, { 32661, 10, -4 }, { 24968, 10, -4 }, { 15684, 10, -4 }, { -1007, 10, -4 }, { -2607, 10, -4 }, { -15815, 10, -4 }, { 12159, 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 "009653F600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1116672, 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 { 71199, 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 { "12144600 37 18411700980517800882", "12539745 222 18342462551795354043", "13782708 43 18408609162547969018", "14118638 360 18261670497574067284", "14150022 121 18342462556422214739", "15064986 266 18411133649972239421", "15183329 4 18199740346473155276", "15276724 80 18128813221612383831", "15347591 1 18410013251865950012", "19611394 137 18340487859187213433", "21927370 108 17894921758847762083", "23559900 14 18200580429249509832", "25269216 80 18260559926632513862", "2747138 104 18188773971653051003", "4073 2 18412259528831500098", "4144715 1 18410012178450660634", "4625314 4 18410009919250740609", "5104073 3 18411128156777503392", "6698420 124 18052539876909074913" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 8199, 10, -1 }, { 2692, 10, -2 }, { 61, 10, -1 }, { 185, 10, -2 }, { 2415, 10, -2 }, { 21, 10, -2 }, { 56, 10, -2 }, { 177, 10, -1 }, { -782, 10, -2 }, { -976, 10, -2 }, { -74, 10, -2 }, { -16, 10, -1 }, { -144, 10, -2 }, { 481, 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 { 1746503, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4626, 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 { 1, 17, 14, 8, 15, 6, 12, 23, 16, 20, 4, 21, 24, 10, 11, 9, 18, 19, 22, 5, 3, 2, 13, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 -0.49", "11 0.05", "19 0.18", "2 -0.08", "20 -0.14", "21 0.17", "22 0.44", "23 0.05", "24 0.08", "25 -0.15", "26 -0.24", "27 0.71", "28 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 0.32", "34 0.18", "35 0.08", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.66", "4 -0.36", "40 0.28", "41 0.28", "42 0.28", "5 -0.57", "58 0.37", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.65", "76 0.5", "8 -0.57", "9 -0.57" } }, { 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 { 132, 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 { "14", "1 10 donor", "1 11 cation", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 39 anion", "5 11 26 28 29 30 rings", "5 2 9 20 21 22 rings", "6 12 13 14 15 16 17 rings", "6 23 24 25 31 32 34 rings", "6 28 29 35 36 37 38 rings" } } }, count { heavy-atom 42, 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 3 } } }