PC-Compound ::= { id { id cid 9808719 }, 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 }, element { cl, s, 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, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 36, 36, 37, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 35, 19, 21, 23, 40, 26, 30, 41, 38, 75, 38, 20, 21, 21, 26, 57, 25, 27, 32, 12, 13, 17, 42, 14, 43, 44, 15, 45, 46, 16, 47, 48, 16, 49, 50, 51, 52, 18, 53, 54, 19, 55, 56, 20, 22, 23, 24, 31, 30, 58, 26, 29, 28, 34, 29, 33, 59, 35, 35, 62, 38, 60, 61, 36, 63, 37, 64, 37, 39, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { 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, single, 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 }, conformers { { x { { 57577, 10, -4 }, { 5638, 10, -4 }, { 24938, 10, -4 }, { -24163, 10, -4 }, { 47423, 10, -4 }, { -51576, 10, -4 }, { -52493, 10, -4 }, { 3309, 10, -4 }, { -17042, 10, -4 }, { -51297, 10, -4 }, { 52691, 10, -4 }, { 62719, 10, -4 }, { 58192, 10, -4 }, { 76411, 10, -4 }, { 71894, 10, -4 }, { 81808, 10, -4 }, { 39242, 10, -4 }, { 33056, 10, -4 }, { 19684, 10, -4 }, { 16743, 10, -4 }, { -3488, 10, -4 }, { 26583, 10, -4 }, { 30408, 10, -4 }, { 32369, 10, -4 }, { -40614, 10, -4 }, { -26751, 10, -4 }, { -6269, 10, -3 }, { -58638, 10, -4 }, { -44432, 10, -4 }, { 41949, 10, -4 }, { 39988, 10, -4 }, { -51072, 10, -4 }, { -68468, 10, -4 }, { -76135, 10, -4 }, { 45758, 10, -4 }, { -81955, 10, -4 }, { -85707, 10, -4 }, { -51791, 10, -4 }, { -9243, 10, -3 }, { 13162, 10, -4 }, { 59199, 10, -4 }, { 51172, 10, -4 }, { 59357, 10, -4 }, { 63775, 10, -4 }, { 59005, 10, -4 }, { 51242, 10, -4 }, { 83465, 10, -4 }, { 75649, 10, -4 }, { 70864, 10, -4 }, { 75777, 10, -4 }, { 83933, 10, -4 }, { 91299, 10, -4 }, { 40484, 10, -4 }, { 32422, 10, -4 }, { 39481, 10, -4 }, { 31968, 10, -4 }, { -20146, 10, -4 }, { 2945, 10, -3 }, { -38105, 10, -4 }, { -42068, 10, -4 }, { -59674, 10, -4 }, { 42913, 10, -4 }, { -65546, 10, -4 }, { -79191, 10, -4 }, { -96214, 10, -4 }, { -89198, 10, -4 }, { -94573, 10, -4 }, { -101707, 10, -4 }, { 5458, 10, -4 }, { 15582, 10, -4 }, { 9246, 10, -4 }, { 62676, 10, -4 }, { 56979, 10, -4 }, { 67137, 10, -4 }, { -52045, 10, -4 } }, y { { -44667, 10, -4 }, { 20184, 10, -4 }, { -19129, 10, -4 }, { -13128, 10, -4 }, { -25545, 10, -4 }, { -40261, 10, -4 }, { -23805, 10, -4 }, { -4634, 10, -4 }, { 8181, 10, -4 }, { -4208, 10, -4 }, { 29571, 10, -4 }, { 19222, 10, -4 }, { 36651, 10, -4 }, { 25458, 10, -4 }, { 42857, 10, -4 }, { 3256, 10, -3 }, { 22992, 10, -4 }, { 16997, 10, -4 }, { 10676, 10, -4 }, { -2078, 10, -4 }, { 6379, 10, -4 }, { -12375, 10, -4 }, { -20606, 10, -4 }, { -14126, 10, -4 }, { 352, 10, -3 }, { -1466, 10, -4 }, { 3408, 10, -4 }, { 16271, 10, -4 }, { 16102, 10, -4 }, { -24073, 10, -4 }, { -30551, 10, -4 }, { -1822, 10, -3 }, { 26164, 10, -4 }, { -7, 10, -3 }, { -32285, 10, -4 }, { 22829, 10, -4 }, { 9907, 10, -4 }, { -27286, 10, -4 }, { 33253, 10, -4 }, { -26656, 10, -4 }, { -18014, 10, -4 }, { 37176, 10, -4 }, { 14846, 10, -4 }, { 10991, 10, -4 }, { 29511, 10, -4 }, { 44494, 10, -4 }, { 17684, 10, -4 }, { 3262, 10, -3 }, { 51027, 10, -4 }, { 47268, 10, -4 }, { 2516, 10, -3 }, { 37478, 10, -4 }, { 15263, 10, -4 }, { 30478, 10, -4 }, { 9278, 10, -4 }, { 2474, 10, -3 }, { 17582, 10, -4 }, { -7786, 10, -4 }, { 24461, 10, -4 }, { -20258, 10, -4 }, { -2018, 10, -3 }, { -36907, 10, -4 }, { 36247, 10, -4 }, { -101, 10, -2 }, { 7408, 10, -4 }, { 40677, 10, -4 }, { 38383, 10, -4 }, { 28822, 10, -4 }, { -25051, 10, -4 }, { -37311, 10, -4 }, { -23392, 10, -4 }, { -20705, 10, -4 }, { -7294, 10, -4 }, { -20279, 10, -4 }, { -46438, 10, -4 } }, z { { -3772, 10, -4 }, { 904, 10, -3 }, { 25336, 10, -4 }, { -269, 10, -3 }, { -24628, 10, -4 }, { -1924, 10, -4 }, { -17612, 10, -4 }, { 2193, 10, -4 }, { 3696, 10, -4 }, { 2389, 10, -4 }, { 1182, 10, -4 }, { 646, 10, -3 }, { -11273, 10, -4 }, { 9065, 10, -4 }, { -864, 10, -3 }, { -3311, 10, -4 }, { -185, 10, -3 }, { 10765, 10, -4 }, { 783, 10, -3 }, { 4137, 10, -4 }, { 4499, 10, -4 }, { 232, 10, -3 }, { 12929, 10, -4 }, { -10263, 10, -4 }, { -285, 10, -4 }, { 19, 10, -3 }, { 107, 10, -3 }, { -2555, 10, -4 }, { -3364, 10, -4 }, { -12231, 10, -4 }, { 10961, 10, -4 }, { 606, 10, -3 }, { -4565, 10, -4 }, { 2792, 10, -4 }, { -1619, 10, -4 }, { -2876, 10, -4 }, { 745, 10, -4 }, { -5921, 10, -4 }, { -4988, 10, -4 }, { 28146, 10, -4 }, { -27439, 10, -4 }, { 8968, 10, -4 }, { 15907, 10, -4 }, { -724, 10, -4 }, { -19569, 10, -4 }, { -14501, 10, -4 }, { 12212, 10, -4 }, { 1734, 10, -3 }, { -1392, 10, -4 }, { -17889, 10, -4 }, { -11125, 10, -4 }, { -9, 10, -2 }, { -9536, 10, -4 }, { -6087, 10, -4 }, { 15106, 10, -4 }, { 18467, 10, -4 }, { 5995, 10, -4 }, { -18613, 10, -4 }, { -6027, 10, -4 }, { 11915, 10, -4 }, { 12542, 10, -4 }, { 19289, 10, -4 }, { -7372, 10, -4 }, { 5566, 10, -4 }, { 2044, 10, -4 }, { -12365, 10, -4 }, { 444, 10, -3 }, { -8768, 10, -4 }, { 20549, 10, -4 }, { 28779, 10, -4 }, { 3782, 10, -3 }, { -3745, 10, -3 }, { -27276, 10, -4 }, { -20256, 10, -4 }, { -9532, 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 "0095AB4F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1025884, 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 { 66126, 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 18411135861970158151", "11093857 5 17459488795238067427", "11135926 11 18338785819013411308", "11181472 205 18271812276669891017", "11408170 132 18337397028374596957", "11672396 43 9943807802814034701", "12522641 33 18410296947878680036", "12539765 74 18263086664556434116", "13540713 5 17916039957949125296", "14068700 686 17908695482405086761", "14118638 360 18341606079645460703", "15064981 113 16845007889441527053", "15064986 266 18411701011600897943", "15183329 4 18265335002694511337", "15347591 1 18411136952823396551", "15439362 3 18408887365291817408", "19315958 150 18407761422351542445", "20578428 11 18408044005228770736", "23559900 14 18272924999700575419", "24771293 8 18041840730906320116", "335507 130 18264774431899959061", "3411729 13 18408601479251916072", "4073 2 18187646946606682091", "5109719 28 18262810678173556760", "5265222 85 17906456876752741304", "9831232 110 18129381506258857943", "99344 41 18336827593363202732" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 80519, 10, -2 }, { 2749, 10, -2 }, { 588, 10, -2 }, { 164, 10, -2 }, { 3539, 10, -2 }, { 9, 10, -1 }, { -4, 10, -2 }, { -2099, 10, -2 }, { -675, 10, -2 }, { -1011, 10, -2 }, { -98, 10, -2 }, { -287, 10, -2 }, { 15, 10, -1 }, { 7, 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 { 172117, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 453, 10, 0 } } } } }, 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, 40, 21, 41, 69, 105, 35, 93, 36, 116, 98, 71, 59, 78, 43, 57, 89, 120, 42, 94, 67, 91, 83, 17, 112, 38, 26, 110, 34, 108, 122, 103, 15, 27, 123, 97, 55, 84, 96, 88, 113, 51, 44, 70, 50, 63, 12, 64, 45, 66, 39, 24, 73, 101, 119, 20, 107, 99, 54, 121, 11, 6, 30, 87, 23, 102, 53, 117, 65, 100, 48, 60, 62, 76, 5, 77, 31, 74, 37, 109, 85, 58, 82, 16, 115, 111, 90, 52, 75, 10, 33, 22, 86, 19, 9, 56, 114, 95, 68, 72, 49, 81, 104, 28, 118, 29, 2, 106, 92, 32, 7, 61, 14, 46, 25, 8, 80, 47, 79, 18, 3, 4, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.18", "10 0.05", "18 0.18", "19 -0.14", "2 -0.08", "20 0.17", "21 0.44", "22 0.05", "23 0.08", "24 -0.15", "25 -0.24", "26 0.71", "27 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "32 0.32", "33 -0.15", "34 -0.15", "35 0.18", "36 -0.14", "37 -0.15", "38 0.66", "39 0.14", "4 -0.57", "40 0.28", "41 0.28", "5 -0.36", "57 0.37", "58 0.15", "59 0.15", "6 -0.65", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.57", "75 0.5", "8 -0.57", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 122, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 10 cation", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 6 7 38 anion", "5 10 25 27 28 29 rings", "5 2 8 19 20 21 rings", "6 11 12 13 14 15 16 rings", "6 22 23 24 30 31 35 rings", "6 27 28 33 34 36 37 rings" } } }, count { heavy-atom 41, 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 } }