PC-Compounds ::= { { id { id cid 10366136 }, 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 }, element { 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 30, 30, 31, 32, 33 }, aid2 { 9, 10, 11, 21, 16, 17, 18, 12, 52, 53, 19, 23, 23, 25, 33, 28, 33, 9, 10, 11, 13, 34, 35, 36, 37, 38, 39, 14, 15, 40, 45, 46, 47, 16, 41, 42, 17, 43, 44, 48, 49, 50, 51, 19, 20, 22, 24, 54, 26, 29, 27, 30, 32, 27, 55, 28, 31, 28, 56, 57, 31, 58, 32, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -81719, 10, -4 }, { -4185, 10, -3 }, { 30567, 10, -4 }, { -1499, 10, -4 }, { 23574, 10, -4 }, { 6915, 10, -4 }, { -109, 10, -2 }, { -62383, 10, -4 }, { -69116, 10, -4 }, { -76168, 10, -4 }, { -52103, 10, -4 }, { 11845, 10, -4 }, { -57055, 10, -4 }, { 1388, 10, -3 }, { 14645, 10, -4 }, { 27847, 10, -4 }, { 28598, 10, -4 }, { 40121, 10, -4 }, { 36507, 10, -4 }, { 53676, 10, -4 }, { -29359, 10, -4 }, { 46502, 10, -4 }, { 20261, 10, -4 }, { 63469, 10, -4 }, { -4036, 10, -4 }, { -27947, 10, -4 }, { 59905, 10, -4 }, { -14988, 10, -4 }, { -18173, 10, -4 }, { 42637, 10, -4 }, { -5202, 10, -4 }, { 29318, 10, -4 }, { 2231, 10, -4 }, { -65504, 10, -4 }, { -70094, 10, -4 }, { -81169, 10, -4 }, { -77104, 10, -4 }, { -48215, 10, -4 }, { -56637, 10, -4 }, { 18928, 10, -4 }, { 1238, 10, -3 }, { 6425, 10, -4 }, { 7198, 10, -4 }, { 13724, 10, -4 }, { -48245, 10, -4 }, { -54181, 10, -4 }, { -64511, 10, -4 }, { 35413, 10, -4 }, { 28478, 10, -4 }, { 29699, 10, -4 }, { 36216, 10, -4 }, { -2875, 10, -4 }, { -8386, 10, -4 }, { 56628, 10, -4 }, { 73838, 10, -4 }, { -364, 10, -2 }, { 67648, 10, -4 }, { -19502, 10, -4 }, { 49987, 10, -4 }, { 3326, 10, -4 }, { 26567, 10, -4 }, { 8645, 10, -4 } }, y { { -3131, 10, -4 }, { 1872, 10, -4 }, { -19455, 10, -4 }, { -46482, 10, -4 }, { 7544, 10, -4 }, { 23904, 10, -4 }, { 3566, 10, -3 }, { -566, 10, -3 }, { -836, 10, -3 }, { -115, 10, -3 }, { 5481, 10, -4 }, { -41071, 10, -4 }, { -17897, 10, -4 }, { -3015, 10, -3 }, { -3548, 10, -3 }, { -24045, 10, -4 }, { -29311, 10, -4 }, { -935, 10, -3 }, { 4271, 10, -4 }, { -12861, 10, -4 }, { 6781, 10, -4 }, { 14082, 10, -4 }, { 20658, 10, -4 }, { -3144, 10, -4 }, { 16467, 10, -4 }, { 19123, 10, -4 }, { 10309, 10, -4 }, { 24006, 10, -4 }, { -555, 10, -4 }, { 2755, 10, -3 }, { 4154, 10, -4 }, { 30954, 10, -4 }, { 35285, 10, -4 }, { -2627, 10, -4 }, { -18869, 10, -4 }, { -755, 10, -3 }, { 9282, 10, -4 }, { 7089, 10, -4 }, { 1484, 10, -3 }, { -49204, 10, -4 }, { -34204, 10, -4 }, { -22198, 10, -4 }, { -27807, 10, -4 }, { -4338, 10, -3 }, { -21931, 10, -4 }, { -15646, 10, -4 }, { -25924, 10, -4 }, { -31419, 10, -4 }, { -15692, 10, -4 }, { -24555, 10, -4 }, { -37168, 10, -4 }, { -53489, 10, -4 }, { -39184, 10, -4 }, { -23332, 10, -4 }, { -602, 10, -3 }, { 25213, 10, -4 }, { 17837, 10, -4 }, { -10112, 10, -4 }, { 3546, 10, -3 }, { -1632, 10, -4 }, { 41443, 10, -4 }, { 42938, 10, -4 } }, z { { -6756, 10, -4 }, { -7803, 10, -4 }, { 565, 10, -4 }, { 5503, 10, -4 }, { 993, 10, -4 }, { 3062, 10, -4 }, { 9505, 10, -4 }, { 1841, 10, -4 }, { -11538, 10, -4 }, { 6447, 10, -4 }, { 1422, 10, -4 }, { 4707, 10, -4 }, { 8827, 10, -4 }, { 152, 10, -2 }, { -9237, 10, -4 }, { 14258, 10, -4 }, { -10123, 10, -4 }, { -1067, 10, -4 }, { -834, 10, -4 }, { -2978, 10, -4 }, { -5401, 10, -4 }, { -2519, 10, -4 }, { 1194, 10, -4 }, { -4631, 10, -4 }, { -685, 10, -4 }, { 1065, 10, -4 }, { -4404, 10, -4 }, { 344, 10, -3 }, { -9422, 10, -4 }, { -2246, 10, -4 }, { -714, 10, -3 }, { -364, 10, -4 }, { 9114, 10, -4 }, { -20133, 10, -4 }, { -14449, 10, -4 }, { 13791, 10, -4 }, { 9629, 10, -4 }, { 11568, 10, -4 }, { -2084, 10, -4 }, { 6726, 10, -4 }, { 25281, 10, -4 }, { 13821, 10, -4 }, { -11748, 10, -4 }, { -16791, 10, -4 }, { 3715, 10, -4 }, { 19158, 10, -4 }, { 922, 10, -3 }, { 17214, 10, -4 }, { 21343, 10, -4 }, { -19946, 10, -4 }, { -9377, 10, -4 }, { -1771, 10, -4 }, { 3705, 10, -4 }, { -3119, 10, -4 }, { -6075, 10, -4 }, { 4067, 10, -4 }, { -5703, 10, -4 }, { -14446, 10, -4 }, { -3551, 10, -4 }, { -10466, 10, -4 }, { -424, 10, -4 }, { 1329, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009E2CB800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1096313, 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 { 66159, 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 { "10316853 100 18409449215375116298", "10864689 126 18337118882034489751", "1100329 8 18339074999567249302", "11014199 57 17617655458617966866", "11204353 107 18334860567093384011", "11421498 54 17560807567871821242", "11578080 2 17389094551744270532", "117089 54 17983868782700499134", "13402501 40 18334017219703397923", "1361 2 18410575097711732315", "13692114 37 18342167925918893922", "14725015 67 18408878517469394474", "15347590 135 17988630935201064344", "15439362 3 18052253196131990032", "15483637 11 17905327677630468363", "15721738 202 18272371940597953146", "15890870 6 18334860536817018478", "15927050 60 17765995386852595116", "17492 89 18125441908471483518", "17852330 134 18265875992918388893", "19315092 285 17315058975042808274", "19319366 153 18336539499651790366", "20028762 73 18343585127270895558", "21133410 62 18189036669064269039", "21133410 90 17346317172082976362", "21197605 99 18265902525823485634", "21267235 1 18343869905288687380", "21344244 181 18202014209592623134", "21585483 110 18335419106235951259", "21792965 20 17559084663875809121", "23516275 137 17273725176143644942", "23522609 53 17984452804111926353", "23559900 14 18188206637038972089", "25222932 49 18343579629417072309", "3882209 13 17324607043977757739", "394071 54 18342469123274813835", "4073 2 18189057654727702633", "437795 51 18334013917189967287", "439807 62 18334012778838913509", "4461854 278 17989485208618001118", "46194498 28 17749103439312590220", "463206 1 18341607182739717470", "484989 97 18261967352649297642", "5309563 4 18340486673154085049", "59755656 215 18187362142887709721" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64248, 10, -2 }, { 1687, 10, -2 }, { 52, 10, -1 }, { 105, 10, -2 }, { 2945, 10, -2 }, { 304, 10, -2 }, { 11, 10, -2 }, { 224, 10, -2 }, { -252, 10, -2 }, { -428, 10, -2 }, { 135, 10, -2 }, { 3, 10, -1 }, { 51, 10, -2 }, { -25, 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 { 1424772, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3455, 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 { 1, 72, 58, 37, 11, 22, 38, 62, 56, 14, 79, 57, 2, 61, 27, 70, 13, 45, 51, 68, 18, 67, 40, 50, 35, 73, 41, 49, 64, 52, 10, 28, 65, 55, 36, 59, 76, 63, 17, 69, 80, 44, 47, 30, 42, 5, 16, 32, 78, 39, 25, 26, 19, 43, 81, 9, 23, 77, 60, 53, 29, 71, 6, 21, 31, 7, 46, 82, 74, 33, 8, 4, 15, 48, 75, 20, 34, 66, 3, 24, 54, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.52", "10 0.26", "11 0.28", "12 0.27", "16 0.37", "17 0.37", "18 0.1", "19 0.31", "2 -0.36", "20 -0.15", "21 0.08", "23 0.29", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.23", "29 -0.15", "3 -0.84", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.04", "4 -0.99", "5 -0.62", "52 0.36", "53 0.36", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.33", "60 0.15", "61 0.15", "62 0.15", "7 -0.57", "9 0.26" } }, { 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 { 7, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "3 5 6 23 cation", "3 6 7 33 cation", "4 1 8 9 10 rings", "5 6 7 25 28 33 rings", "6 18 19 20 22 24 27 rings", "6 21 25 26 28 29 31 rings", "6 3 12 14 15 16 17 rings", "6 5 19 22 23 30 32 rings" } } }, count { heavy-atom 33, 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 } } }