PC-Compounds ::= { { id { id cid 24980898 }, 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 }, element { s, o, o, o, o, o, n, n, 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, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 5, 6, 10, 25, 18, 21, 23, 12, 14, 18, 15, 16, 23, 21, 23, 54, 30, 32, 15, 57, 58, 13, 39, 40, 19, 20, 41, 15, 21, 17, 42, 43, 24, 44, 45, 22, 46, 47, 48, 49, 50, 51, 26, 27, 31, 52, 53, 28, 29, 28, 55, 29, 56, 59, 60, 33, 61, 62, 63, 64, 65, 34, 35, 66, 67, 68, 36, 69, 37, 70, 38, 71, 38, 72, 73 }, order { double, double, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 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 }, conformers { { x { { -30794, 10, -4 }, { 1248, 10, -3 }, { 31606, 10, -4 }, { 36137, 10, -4 }, { -34149, 10, -4 }, { -27402, 10, -4 }, { 28419, 10, -4 }, { 32746, 10, -4 }, { 33866, 10, -4 }, { -4385, 10, -3 }, { 29173, 10, -4 }, { 40462, 10, -4 }, { 46011, 10, -4 }, { 30324, 10, -4 }, { 3073, 10, -3 }, { 33179, 10, -4 }, { 19286, 10, -4 }, { 15371, 10, -4 }, { 35513, 10, -4 }, { 58863, 10, -4 }, { 31958, 10, -4 }, { 4049, 10, -4 }, { 34372, 10, -4 }, { 10219, 10, -4 }, { -17389, 10, -4 }, { -709, 10, -4 }, { -1913, 10, -4 }, { -11428, 10, -4 }, { -12632, 10, -4 }, { -44486, 10, -4 }, { -3733, 10, -4 }, { -47639, 10, -4 }, { -586, 10, -2 }, { -406, 10, -2 }, { -5832, 10, -3 }, { -44241, 10, -4 }, { -61961, 10, -4 }, { -54921, 10, -4 }, { 37802, 10, -4 }, { 48075, 10, -4 }, { 48671, 10, -4 }, { 39633, 10, -4 }, { 38016, 10, -4 }, { 20327, 10, -4 }, { 14425, 10, -4 }, { 39763, 10, -4 }, { 32077, 10, -4 }, { 2685, 10, -3 }, { 57081, 10, -4 }, { 66541, 10, -4 }, { 62874, 10, -4 }, { 9207, 10, -4 }, { 14565, 10, -4 }, { 35014, 10, -4 }, { 3836, 10, -4 }, { 1629, 10, -4 }, { 2779, 10, -3 }, { 29673, 10, -4 }, { -14892, 10, -4 }, { -17107, 10, -4 }, { -41899, 10, -4 }, { -37478, 10, -4 }, { -3397, 10, -4 }, { -10106, 10, -4 }, { -8408, 10, -4 }, { -61498, 10, -4 }, { -65869, 10, -4 }, { -59402, 10, -4 }, { -32444, 10, -4 }, { -63866, 10, -4 }, { -388, 10, -2 }, { -7028, 10, -3 }, { -57767, 10, -4 } }, y { { -1516, 10, -3 }, { 32127, 10, -4 }, { 10458, 10, -4 }, { -34528, 10, -4 }, { -22964, 10, -4 }, { -22345, 10, -4 }, { 15543, 10, -4 }, { -20836, 10, -4 }, { -12099, 10, -4 }, { -4147, 10, -4 }, { -6023, 10, -4 }, { 2332, 10, -3 }, { 30838, 10, -4 }, { 2644, 10, -4 }, { -7942, 10, -4 }, { -32254, 10, -4 }, { -36582, 10, -4 }, { 20715, 10, -4 }, { 40564, 10, -4 }, { 38404, 10, -4 }, { 919, 10, -4 }, { 11929, 10, -4 }, { -23342, 10, -4 }, { -40517, 10, -4 }, { -4726, 10, -4 }, { 11424, 10, -4 }, { 4107, 10, -4 }, { 3097, 10, -4 }, { -4221, 10, -4 }, { 1793, 10, -4 }, { -44204, 10, -4 }, { 4551, 10, -4 }, { 6505, 10, -4 }, { 16376, 10, -4 }, { 1092, 10, -4 }, { 24743, 10, -4 }, { 9457, 10, -4 }, { 21283, 10, -4 }, { 30461, 10, -4 }, { 16613, 10, -4 }, { 23768, 10, -4 }, { -29911, 10, -4 }, { -40743, 10, -4 }, { -4512, 10, -3 }, { -28615, 10, -4 }, { 46616, 10, -4 }, { 47481, 10, -4 }, { 35431, 10, -4 }, { 45926, 10, -4 }, { 3151, 10, -3 }, { 43505, 10, -4 }, { -32223, 10, -4 }, { -48983, 10, -4 }, { -13645, 10, -4 }, { 17495, 10, -4 }, { 449, 10, -3 }, { 3358, 10, -4 }, { -13735, 10, -4 }, { 275, 10, -3 }, { -10155, 10, -4 }, { -5779, 10, -4 }, { 10121, 10, -4 }, { -52811, 10, -4 }, { -46807, 10, -4 }, { -3586, 10, -3 }, { 14971, 10, -4 }, { -1537, 10, -4 }, { 9791, 10, -4 }, { 19501, 10, -4 }, { -81, 10, -2 }, { 33983, 10, -4 }, { 6765, 10, -4 }, { 27804, 10, -4 } }, z { { 7682, 10, -4 }, { -9757, 10, -4 }, { 21387, 10, -4 }, { 14495, 10, -4 }, { -4191, 10, -4 }, { 19926, 10, -4 }, { -52, 10, -2 }, { -4131, 10, -4 }, { 17747, 10, -4 }, { 10932, 10, -4 }, { -2302, 10, -3 }, { -8456, 10, -4 }, { 3693, 10, -4 }, { -1007, 10, -4 }, { -9433, 10, -4 }, { -1329, 10, -3 }, { -17853, 10, -4 }, { -6158, 10, -4 }, { 9081, 10, -4 }, { 263, 10, -4 }, { 13654, 10, -4 }, { -2762, 10, -4 }, { 9596, 10, -4 }, { -6169, 10, -4 }, { 366, 10, -3 }, { 1034, 10, -3 }, { -12654, 10, -4 }, { 13552, 10, -4 }, { -9442, 10, -4 }, { 24546, 10, -4 }, { -10966, 10, -4 }, { -29, 10, -4 }, { 27417, 10, -4 }, { -2304, 10, -4 }, { -8306, 10, -4 }, { -12855, 10, -4 }, { -18858, 10, -4 }, { -21132, 10, -4 }, { -16349, 10, -4 }, { -12634, 10, -4 }, { 116, 10, -2 }, { -21834, 10, -4 }, { -8307, 10, -4 }, { -2466, 10, -3 }, { -23589, 10, -4 }, { 17174, 10, -4 }, { 1317, 10, -4 }, { 13323, 10, -4 }, { -7497, 10, -4 }, { -3402, 10, -4 }, { 9085, 10, -4 }, { 91, 10, -3 }, { -736, 10, -4 }, { 27724, 10, -4 }, { 18124, 10, -4 }, { -2292, 10, -3 }, { -26579, 10, -4 }, { -29513, 10, -4 }, { 23838, 10, -4 }, { -17358, 10, -4 }, { 32015, 10, -4 }, { 2561, 10, -3 }, { -1772, 10, -3 }, { -2456, 10, -4 }, { -16281, 10, -4 }, { 21113, 10, -4 }, { 25849, 10, -4 }, { 37832, 10, -4 }, { 4129, 10, -4 }, { -6608, 10, -4 }, { -14587, 10, -4 }, { -253, 10, -2 }, { -29338, 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 "017D2DA200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1209355, 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 { 65991, 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 { "10675989 125 18339641123127248261", "11135926 11 18342749537035873760", "12422481 6 18115008806208407864", "13583140 156 18197779002007108505", "13636023 51 18261098669775246880", "13782708 43 18040729043847879371", "17349148 13 17418376866101259693", "20775530 9 17479473243596183950", "21033648 144 18335988670327764409", "21033648 29 17979620553750518144", "22889206 1 18187070742458460762", "23559900 14 18340491053989039566", "38695281 34 18268148832990774924", "4403749 210 17978783838106912008", "460360 51 17894918399629442121" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73162, 10, -2 }, { 133, 10, -1 }, { 532, 10, -2 }, { 224, 10, -2 }, { 1264, 10, -2 }, { 268, 10, -2 }, { 7, 10, -1 }, { -862, 10, -2 }, { 17, 10, -2 }, { -799, 10, -2 }, { -143, 10, -2 }, { 22, 10, -1 }, { 19, 10, -2 }, { 172, 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 { 1527272, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4152, 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, 130, 8, 126, 140, 70, 67, 55, 57, 76, 141, 120, 123, 40, 37, 101, 51, 49, 75, 90, 132, 113, 82, 61, 62, 87, 74, 122, 125, 95, 116, 111, 102, 11, 143, 59, 109, 137, 30, 42, 94, 85, 14, 41, 138, 129, 88, 69, 128, 32, 25, 19, 53, 103, 43, 98, 16, 83, 78, 136, 100, 117, 54, 13, 33, 115, 79, 3, 21, 65, 104, 35, 119, 105, 9, 24, 68, 81, 4, 112, 45, 108, 22, 96, 121, 86, 58, 114, 71, 84, 139, 10, 18, 23, 48, 92, 134, 93, 50, 20, 80, 73, 72, 66, 110, 106, 28, 34, 39, 77, 89, 64, 91, 15, 38, 56, 17, 27, 44, 26, 36, 135, 127, 60, 47, 52, 107, 2, 124, 63, 12, 131, 97, 142, 5, 7, 46, 133, 99, 6, 31, 29, 118 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.45", "10 -0.69", "11 -0.9", "12 0.3", "14 0.12", "15 0.21", "16 0.3", "18 0.54", "2 -0.57", "21 0.62", "22 0.09", "23 0.69", "25 -0.01", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.36", "32 0.2", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.57", "5 -0.65", "54 0.37", "55 0.15", "56 0.15", "57 0.4", "58 0.4", "59 0.15", "6 -0.65", "60 0.15", "69 0.15", "7 -0.47", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "8 -0.47", "9 -0.49" } }, { 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 { 12, 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 { "13", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "3 13 19 20 hydrophobe", "6 22 25 26 27 28 29 rings", "6 32 34 35 36 37 38 rings", "6 8 9 14 15 21 23 rings" } } }, count { heavy-atom 38, 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 8 } } }