PC-Compounds ::= { { id { id cid 2762612 }, 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 }, element { 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, 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 }, charge { { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 14, 15, 39, 70, 39, 40, 40, 8, 18, 20, 9, 19, 21, 10, 12, 11, 13, 14, 16, 15, 17, 26, 31, 27, 32, 22, 23, 24, 41, 42, 25, 43, 44, 24, 45, 46, 25, 47, 48, 28, 49, 50, 29, 51, 52, 30, 31, 30, 32, 53, 54, 55, 56, 28, 57, 58, 29, 59, 60, 61, 62, 63, 64, 33, 65, 66, 34, 35, 37, 39, 36, 67, 38, 40, 38, 68, 69 }, order { single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, 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 }, conformers { { x { { 2689, 10, -4 }, { -9793, 10, -4 }, { 36, 10, -2 }, { -4844, 10, -4 }, { -7171, 10, -4 }, { -45045, 10, -4 }, { 5078, 10, -3 }, { -34665, 10, -4 }, { 38226, 10, -4 }, { -2065, 10, -3 }, { 26342, 10, -4 }, { -36225, 10, -4 }, { 37055, 10, -4 }, { -1007, 10, -3 }, { 1376, 10, -3 }, { -19091, 10, -4 }, { 27044, 10, -4 }, { -43874, 10, -4 }, { 51648, 10, -4 }, { -59136, 10, -4 }, { 6265, 10, -3 }, { -11692, 10, -4 }, { 12617, 10, -4 }, { -3106, 10, -3 }, { 40705, 10, -4 }, { -50112, 10, -4 }, { 49322, 10, -4 }, { -59673, 10, -4 }, { 61687, 10, -4 }, { -819, 10, -4 }, { -25356, 10, -4 }, { 2441, 10, -3 }, { -2539, 10, -4 }, { -34, 10, -2 }, { -3276, 10, -4 }, { -4898, 10, -4 }, { -5021, 10, -4 }, { -5771, 10, -4 }, { -2671, 10, -4 }, { -568, 10, -3 }, { -10024, 10, -4 }, { -18154, 10, -4 }, { 19464, 10, -4 }, { 24924, 10, -4 }, { -5253, 10, -3 }, { -44246, 10, -4 }, { 61397, 10, -4 }, { 50829, 10, -4 }, { -65264, 10, -4 }, { -62619, 10, -4 }, { 63741, 10, -4 }, { 71624, 10, -4 }, { -30043, 10, -4 }, { -31386, 10, -4 }, { 41446, 10, -4 }, { 41926, 10, -4 }, { -50379, 10, -4 }, { -5337, 10, -3 }, { 50774, 10, -4 }, { 47882, 10, -4 }, { -57061, 10, -4 }, { -69887, 10, -4 }, { 70663, 10, -4 }, { 61087, 10, -4 }, { -26922, 10, -4 }, { 24025, 10, -4 }, { -2574, 10, -4 }, { -5593, 10, -4 }, { -7003, 10, -4 }, { -9254, 10, -4 } }, y { { 21713, 10, -4 }, { -25086, 10, -4 }, { -8872, 10, -4 }, { -4491, 10, -3 }, { -63507, 10, -4 }, { 26961, 10, -4 }, { 185, 10, -2 }, { 19137, 10, -4 }, { 12421, 10, -4 }, { 24579, 10, -4 }, { 20062, 10, -4 }, { 4289, 10, -4 }, { -1544, 10, -4 }, { 16255, 10, -4 }, { 13678, 10, -4 }, { 39504, 10, -4 }, { 35116, 10, -4 }, { 41859, 10, -4 }, { 3255, 10, -3 }, { 2178, 10, -3 }, { 10177, 10, -4 }, { 1726, 10, -4 }, { -127, 10, -4 }, { 4552, 10, -3 }, { 40558, 10, -4 }, { -1391, 10, -4 }, { -10332, 10, -4 }, { 8694, 10, -4 }, { -2335, 10, -4 }, { -6428, 10, -4 }, { -3526, 10, -4 }, { -7647, 10, -4 }, { -21132, 10, -4 }, { -27113, 10, -4 }, { -2877, 10, -3 }, { -42593, 10, -4 }, { -40936, 10, -4 }, { -48675, 10, -4 }, { -19387, 10, -4 }, { -50767, 10, -4 }, { 42073, 10, -4 }, { 43955, 10, -4 }, { 39955, 10, -4 }, { 3766, 10, -3 }, { 45436, 10, -4 }, { 4603, 10, -3 }, { 36648, 10, -4 }, { 3347, 10, -3 }, { 29327, 10, -4 }, { 20643, 10, -4 }, { 7482, 10, -4 }, { 1578, 10, -3 }, { 56424, 10, -4 }, { 41923, 10, -4 }, { 51146, 10, -4 }, { 39894, 10, -4 }, { -10658, 10, -4 }, { -3846, 10, -4 }, { -14887, 10, -4 }, { -18417, 10, -4 }, { 1037, 10, -3 }, { 4726, 10, -4 }, { -8498, 10, -4 }, { 508, 10, -4 }, { -14225, 10, -4 }, { -18476, 10, -4 }, { -23894, 10, -4 }, { -46009, 10, -4 }, { -5942, 10, -3 }, { -19837, 10, -4 } }, z { { 198, 10, -3 }, { -36931, 10, -4 }, { -28307, 10, -4 }, { 32317, 10, -4 }, { 19725, 10, -4 }, { 2254, 10, -4 }, { 2317, 10, -4 }, { 1727, 10, -4 }, { 1467, 10, -4 }, { 2224, 10, -4 }, { 1778, 10, -4 }, { 571, 10, -4 }, { -104, 10, -4 }, { 1538, 10, -4 }, { 1207, 10, -4 }, { 365, 10, -3 }, { 3264, 10, -4 }, { 3608, 10, -4 }, { 6144, 10, -4 }, { 1562, 10, -4 }, { 4058, 10, -4 }, { 182, 10, -4 }, { -38, 10, -4 }, { 10847, 10, -4 }, { -725, 10, -4 }, { 51, 10, -4 }, { -651, 10, -4 }, { -6119, 10, -4 }, { -455, 10, -3 }, { -606, 10, -4 }, { -248, 10, -4 }, { -711, 10, -4 }, { -1985, 10, -4 }, { -14498, 10, -4 }, { 9605, 10, -4 }, { 8663, 10, -4 }, { -15438, 10, -4 }, { -3858, 10, -4 }, { -26847, 10, -4 }, { 20878, 10, -4 }, { 9246, 10, -4 }, { -6335, 10, -4 }, { -3003, 10, -4 }, { 1372, 10, -3 }, { 9284, 10, -4 }, { -6512, 10, -4 }, { 3256, 10, -4 }, { 17046, 10, -4 }, { -3482, 10, -4 }, { 11883, 10, -4 }, { 14637, 10, -4 }, { 1185, 10, -4 }, { 11272, 10, -4 }, { 21217, 10, -4 }, { 199, 10, -3 }, { -11615, 10, -4 }, { -5802, 10, -4 }, { 10234, 10, -4 }, { 9221, 10, -4 }, { -7915, 10, -4 }, { -16653, 10, -4 }, { -5947, 10, -4 }, { -3338, 10, -4 }, { -15138, 10, -4 }, { -1183, 10, -4 }, { -1704, 10, -4 }, { 19302, 10, -4 }, { -25034, 10, -4 }, { -4907, 10, -4 }, { -45201, 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 "002A277400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1268363, 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 { 81513, 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 { "10050765 1 18195245749340635888", "10074138 170 18123166146961472992", "11115154 58 17408775050168433919", "11135926 11 18339635634834693245", "11297010 23 17981030926183517661", "11421498 54 16987722281964103457", "11991303 11 18188211021308694014", "12788726 201 18050830406488706275", "13140716 1 17762900265741682896", "14150023 79 18265332803249496221", "14790565 3 18412546483321648464", "15200665 1 18341049739177333146", "15219462 58 17828225220181964249", "15361156 5 18269843189373451452", "15484559 13 18197784293432717244", "15775530 1 17770819910842209734", "15815584 197 18050591554645602042", "15968369 153 17912357929693266040", "18681886 176 18272363136400896928", "19301679 30 17760088814994776138", "19311894 1 18057586854466376311", "19315092 285 15003613778214399010", "20028762 73 18200589194381196220", "20101258 96 17547856716349572929", "21033648 29 17702363105911374864", "21133410 230 17759854403826836538", "21133665 82 18269560443260838622", "21796203 349 16682355828130753403", "22311459 1 17979356361210445072", "23559900 14 17265534643861521959", "3383291 50 18409163325008476226", "350125 39 18412826863134777496", "376196 1 18272654502158996086", "4058900 60 18263092019456914120", "4408954 64 16521350410111557171", "469060 322 15720500135253078594", "5309563 4 17113256101561733802", "70251023 43 16831764631580699006", "9981440 41 18335145267584317569" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78387, 10, -2 }, { 1113, 10, -2 }, { 821, 10, -2 }, { 182, 10, -2 }, { 46, 10, -1 }, { 822, 10, -2 }, { 8, 10, -1 }, { -1434, 10, -2 }, { -51, 10, -2 }, { -306, 10, -2 }, { -407, 10, -2 }, { -53, 10, -2 }, { 362, 10, -2 }, { -6, 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 { 1777217, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4049, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, 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 { "41", "1 -0.16", "10 -0.12", "11 -0.14", "12 -0.12", "13 -0.14", "14 0.08", "15 0.08", "16 0.14", "17 0.14", "18 0.35", "19 0.37", "2 -0.65", "20 0.35", "21 0.37", "23 0.03", "26 0.14", "27 0.14", "3 -0.57", "30 -0.06", "31 -0.15", "32 -0.15", "33 0.03", "34 0.09", "35 -0.15", "36 -0.18", "37 -0.15", "38 -0.15", "39 0.63", "4 -0.9", "40 0.98", "5 -0.9", "6 -0.09", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.84", "70 0.5", "8 0.37", "9 0.1" } }, { 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 { 56, 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 { "16", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "3 2 3 39 anion", "3 4 5 40 anion", "6 1 14 15 22 23 30 rings", "6 33 34 35 36 37 38 rings", "6 6 8 10 16 18 24 rings", "6 6 8 12 20 26 28 rings", "6 7 9 11 17 19 25 rings", "6 7 9 13 21 27 29 rings", "6 8 10 12 14 22 31 rings", "6 9 11 13 15 23 32 rings" } } }, count { heavy-atom 40, 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 } } }