PC-Compound ::= { id { id cid 20801202 }, 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 }, element { cl, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 31, 31, 32, 33, 34, 34, 35, 35, 35, 36, 36 }, aid2 { 37, 33, 37, 19, 10, 32, 30, 35, 30, 14, 15, 16, 11, 19, 48, 20, 21, 24, 27, 12, 13, 38, 14, 39, 40, 15, 41, 42, 43, 44, 45, 46, 17, 18, 47, 49, 50, 51, 52, 53, 54, 20, 22, 23, 26, 23, 55, 25, 27, 56, 57, 28, 30, 29, 58, 31, 29, 59, 60, 32, 61, 33, 34, 36, 62, 63, 64, 65, 37, 66 }, order { single, single, single, double, single, single, single, single, double, 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, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -65298, 10, -4 }, { -46543, 10, -4 }, { 10856, 10, -4 }, { -25648, 10, -4 }, { 56485, 10, -4 }, { 55767, 10, -4 }, { -25256, 10, -4 }, { 4715, 10, -4 }, { 16945, 10, -4 }, { -15157, 10, -4 }, { -3465, 10, -4 }, { -3336, 10, -4 }, { -17848, 10, -4 }, { -11483, 10, -4 }, { -25508, 10, -4 }, { -33044, 10, -4 }, { -47409, 10, -4 }, { -32575, 10, -4 }, { 11483, 10, -4 }, { 19121, 10, -4 }, { 25768, 10, -4 }, { 295, 10, -2 }, { 33808, 10, -4 }, { 683, 10, -3 }, { 43804, 10, -4 }, { 27232, 10, -4 }, { -6022, 10, -4 }, { 45385, 10, -4 }, { 37216, 10, -4 }, { 52436, 10, -4 }, { -10155, 10, -4 }, { -22552, 10, -4 }, { -31342, 10, -4 }, { -29223, 10, -4 }, { 65071, 10, -4 }, { -40225, 10, -4 }, { -50334, 10, -4 }, { 814, 10, -4 }, { 6967, 10, -4 }, { -7537, 10, -4 }, { -18001, 10, -4 }, { -2307, 10, -3 }, { -6541, 10, -4 }, { -11175, 10, -4 }, { -35675, 10, -4 }, { -2136, 10, -3 }, { -28926, 10, -4 }, { 5084, 10, -4 }, { -51544, 10, -4 }, { -48394, 10, -4 }, { -53883, 10, -4 }, { -34777, 10, -4 }, { -22944, 10, -4 }, { -40057, 10, -4 }, { 33494, 10, -4 }, { 10572, 10, -4 }, { 544, 10, -3 }, { 20969, 10, -4 }, { 53079, 10, -4 }, { 38638, 10, -4 }, { -4823, 10, -4 }, { -20283, 10, -4 }, { 60003, 10, -4 }, { 74397, 10, -4 }, { 67392, 10, -4 }, { -4064, 10, -3 } }, y { { -43104, 10, -4 }, { -25279, 10, -4 }, { 21505, 10, -4 }, { -9165, 10, -4 }, { -9603, 10, -4 }, { 878, 10, -3 }, { 41298, 10, -4 }, { 26844, 10, -4 }, { -5349, 10, -4 }, { -3216, 10, -4 }, { 3815, 10, -3 }, { 48932, 10, -4 }, { 33822, 10, -4 }, { 44824, 10, -4 }, { 30216, 10, -4 }, { 37904, 10, -4 }, { 34758, 10, -4 }, { 4936, 10, -3 }, { 19111, 10, -4 }, { 7759, 10, -4 }, { -13474, 10, -4 }, { 8189, 10, -4 }, { -518, 10, -3 }, { -9999, 10, -4 }, { -11038, 10, -4 }, { -27389, 10, -4 }, { -12867, 10, -4 }, { -24944, 10, -4 }, { -32974, 10, -4 }, { -2858, 10, -4 }, { -24999, 10, -4 }, { -22134, 10, -4 }, { -30836, 10, -4 }, { -44089, 10, -4 }, { -2575, 10, -4 }, { -49757, 10, -4 }, { -40621, 10, -4 }, { 42435, 10, -4 }, { 51177, 10, -4 }, { 58204, 10, -4 }, { 25317, 10, -4 }, { 42059, 10, -4 }, { 36557, 10, -4 }, { 53549, 10, -4 }, { 27945, 10, -4 }, { 21058, 10, -4 }, { 2899, 10, -3 }, { 24118, 10, -4 }, { 42389, 10, -4 }, { 24949, 10, -4 }, { 34407, 10, -4 }, { 5902, 10, -3 }, { 50024, 10, -4 }, { 47834, 10, -4 }, { 17194, 10, -4 }, { -18993, 10, -4 }, { -2549, 10, -4 }, { -33761, 10, -4 }, { -29801, 10, -4 }, { -43752, 10, -4 }, { -34389, 10, -4 }, { -49634, 10, -4 }, { 6315, 10, -4 }, { 169, 10, -4 }, { -9229, 10, -4 }, { -6003, 10, -3 } }, z { { -19788, 10, -4 }, { -5221, 10, -4 }, { 301, 10, -2 }, { 9853, 10, -4 }, { -26215, 10, -4 }, { -12379, 10, -4 }, { -7077, 10, -4 }, { 8618, 10, -4 }, { 1596, 10, -3 }, { 16756, 10, -4 }, { 12395, 10, -4 }, { 1534, 10, -4 }, { 1533, 10, -3 }, { -10772, 10, -4 }, { 2562, 10, -4 }, { -18985, 10, -4 }, { -1493, 10, -3 }, { -29056, 10, -4 }, { 18027, 10, -4 }, { 12662, 10, -4 }, { 9201, 10, -4 }, { 3639, 10, -4 }, { 1353, 10, -4 }, { 25227, 10, -4 }, { -6665, 10, -4 }, { 9433, 10, -4 }, { 18146, 10, -4 }, { -6532, 10, -4 }, { 1402, 10, -4 }, { -15015, 10, -4 }, { 12377, 10, -4 }, { 7302, 10, -4 }, { 367, 10, -4 }, { -2735, 10, -4 }, { -35262, 10, -4 }, { -9793, 10, -4 }, { -11816, 10, -4 }, { 21541, 10, -4 }, { -1487, 10, -4 }, { 5653, 10, -4 }, { 22244, 10, -4 }, { 20379, 10, -4 }, { -1603, 10, -3 }, { -17371, 10, -4 }, { 5903, 10, -4 }, { -1843, 10, -4 }, { -23917, 10, -4 }, { -1162, 10, -4 }, { -8236, 10, -4 }, { -10172, 10, -4 }, { -23774, 10, -4 }, { -24368, 10, -4 }, { -34219, 10, -4 }, { -36925, 10, -4 }, { -827, 10, -4 }, { 30241, 10, -4 }, { 33116, 10, -4 }, { 15576, 10, -4 }, { -12489, 10, -4 }, { 1381, 10, -4 }, { 12044, 10, -4 }, { -158, 10, -4 }, { -39131, 10, -4 }, { -30242, 10, -4 }, { -43619, 10, -4 }, { -13188, 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 "013D66B20000000C" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 602404, 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 { 60989, 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 { "10581848 197 11022458353247182028", "11093857 51 17472677149476421129", "11170278 133 17971173860717711365", "12422481 6 8429728631426415328", "13690498 29 18340787982469539078", "14114206 34 18114189673749955539", "14114211 80 18053953844720538505", "15264996 19 18334294224309951773", "15264996 74 18261408723760018124", "15484559 13 17328003881776494795", "15664445 248 17903901598475428451", "15705408 1 17907012134034341871", "15775530 1 18272080587766551104", "15803439 3 17832152623432870716", "16988056 13 17978787140461138503", "16991981 162 18337677399454365991", "18603816 31 14761265017472120838", "20775438 99 17767076009377675261", "21344244 181 17910955734239500323", "21716022 299 17411641472364999475", "21857420 4 17973138893774720909", "21860390 5 17543333308770694713", "23559900 14 17838331135894905163", "24893989 43 17049576524451077005", "3388396 114 17684120206557079748", "4017518 198 16900743018200679802", "4066623 53 18191012611433460652", "4173938 77 18051413174054682447", "4353968 344 18339377322979957734", "437795 70 18410571825526777847", "46194498 28 17761760064047366595", "563151 97 17896909628784493998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72376, 10, -2 }, { 1244, 10, -2 }, { 908, 10, -2 }, { 283, 10, -2 }, { 394, 10, -2 }, { 734, 10, -2 }, { -114, 10, -2 }, { -1414, 10, -2 }, { -1363, 10, -2 }, { -1559, 10, -2 }, { -387, 10, -2 }, { 224, 10, -2 }, { 131, 10, -2 }, { 101, 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 { 1547527, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4072, 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 "2012.02.08" }, value ivec { 12, 140, 32, 69, 111, 92, 152, 57, 142, 77, 30, 125, 161, 44, 101, 22, 72, 8, 116, 120, 66, 100, 151, 17, 21, 156, 118, 64, 164, 105, 94, 137, 75, 48, 119, 126, 159, 162, 133, 114, 83, 16, 158, 74, 49, 23, 96, 80, 163, 45, 149, 102, 15, 51, 10, 155, 123, 88, 67, 59, 63, 76, 90, 46, 113, 28, 70, 136, 36, 58, 42, 1, 14, 157, 73, 145, 20, 40, 143, 110, 87, 65, 128, 131, 85, 2, 121, 124, 127, 150, 154, 112, 115, 37, 148, 24, 84, 41, 109, 117, 18, 55, 122, 31, 138, 50, 160, 38, 139, 135, 11, 26, 104, 129, 146, 98, 134, 86, 13, 25, 108, 153, 47, 147, 93, 82, 9, 19, 81, 130, 89, 43, 99, 106, 91, 62, 95, 54, 39, 78, 29, 52, 53, 132, 35, 7, 68, 141, 144, 34, 103, 5, 6, 27, 61, 56, 107, 60, 33, 79, 71, 4, 3, 97 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.12", "10 -0.41", "11 0.3", "14 0.27", "15 0.27", "16 0.27", "19 0.71", "2 -0.08", "20 -0.24", "21 -0.15", "22 -0.15", "24 0.44", "25 0.09", "26 -0.15", "27 0.11", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.63", "31 -0.15", "32 0.14", "33 0.04", "34 -0.15", "35 0.28", "36 -0.15", "37 0.16", "4 -0.02", "48 0.37", "5 -0.43", "55 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "7 -0.81", "8 -0.73", "9 0.05" } }, { 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 { 102, 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 { "12", "1 10 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "1 9 cation", "3 16 17 18 hydrophobe", "5 2 33 34 36 37 rings", "5 4 10 27 31 32 rings", "5 9 20 21 22 23 rings", "6 21 23 25 26 28 29 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 37, 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 } }