PC-Compounds ::= { { id { id cid 11756830 }, 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, 76 }, element { s, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 34, 34, 35, 35 }, aid2 { 34, 75, 35, 76, 21, 22, 23, 32, 33, 13, 22, 46, 15, 21, 47, 16, 32, 48, 23, 28, 69, 31, 33, 70, 14, 21, 36, 18, 37, 38, 17, 23, 39, 19, 22, 40, 20, 41, 42, 24, 25, 43, 26, 27, 44, 29, 30, 45, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 33, 34, 61, 62, 63, 64, 65, 66, 67, 32, 35, 68, 71, 72, 73, 74 }, order { single, single, single, single, double, double, double, double, 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, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 8, top 21, bottom 14, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 17, bottom 23, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 19, bottom 22, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 11, top 33, bottom 34, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 12, top 32, bottom 35, below 68, parity clockwise, type tetrahedral } }, 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, 76 }, conformers { { x { { -50196, 10, -4 }, { -54057, 10, -4 }, { 11194, 10, -4 }, { 12981, 10, -4 }, { -9546, 10, -4 }, { -10369, 10, -4 }, { -32218, 10, -4 }, { 23141, 10, -4 }, { 1181, 10, -3 }, { -3657, 10, -4 }, { -23145, 10, -4 }, { -3001, 10, -3 }, { 27963, 10, -4 }, { 40171, 10, -4 }, { -532, 10, -4 }, { 10651, 10, -4 }, { 27, 10, -3 }, { 52192, 10, -4 }, { 17777, 10, -4 }, { 10418, 10, -4 }, { 16282, 10, -4 }, { 15622, 10, -4 }, { -11322, 10, -4 }, { 57266, 10, -4 }, { 488, 10, -2 }, { 15506, 10, -4 }, { 13135, 10, -4 }, { -34547, 10, -4 }, { 24589, 10, -4 }, { 7504, 10, -4 }, { -27251, 10, -4 }, { -1305, 10, -3 }, { -32379, 10, -4 }, { -47619, 10, -4 }, { -37372, 10, -4 }, { 30151, 10, -4 }, { 43113, 10, -4 }, { 37637, 10, -4 }, { -2757, 10, -4 }, { 12201, 10, -4 }, { 2699, 10, -4 }, { -9636, 10, -4 }, { 60182, 10, -4 }, { 28567, 10, -4 }, { 979, 10, -3 }, { 235, 10, -2 }, { 16267, 10, -4 }, { -6898, 10, -4 }, { 59298, 10, -4 }, { 66632, 10, -4 }, { 50176, 10, -4 }, { 58186, 10, -4 }, { 43385, 10, -4 }, { 43605, 10, -4 }, { 5003, 10, -4 }, { 20005, 10, -4 }, { 20534, 10, -4 }, { 2548, 10, -4 }, { 18887, 10, -4 }, { 14601, 10, -4 }, { -34472, 10, -4 }, { 27202, 10, -4 }, { 31775, 10, -4 }, { 26353, 10, -4 }, { 1395, 10, -3 }, { -2885, 10, -4 }, { 9337, 10, -4 }, { -27576, 10, -4 }, { -2363, 10, -3 }, { -30089, 10, -4 }, { -56059, 10, -4 }, { -47706, 10, -4 }, { -34903, 10, -4 }, { -37451, 10, -4 }, { -61972, 10, -4 }, { -51563, 10, -4 } }, y { { -33625, 10, -4 }, { 30675, 10, -4 }, { -11873, 10, -4 }, { 11377, 10, -4 }, { -13288, 10, -4 }, { 21836, 10, -4 }, { 115, 10, -3 }, { 9546, 10, -4 }, { -21215, 10, -4 }, { 29704, 10, -4 }, { -20204, 10, -4 }, { 12025, 10, -4 }, { -409, 10, -3 }, { -6765, 10, -4 }, { -2883, 10, -3 }, { 29653, 10, -4 }, { -41924, 10, -4 }, { 2264, 10, -4 }, { 40658, 10, -4 }, { -51891, 10, -4 }, { -12814, 10, -4 }, { 16002, 10, -4 }, { -19873, 10, -4 }, { -786, 10, -4 }, { 1713, 10, -3 }, { 39122, 10, -4 }, { 54458, 10, -4 }, { -11782, 10, -4 }, { -46254, 10, -4 }, { -5523, 10, -3 }, { 25615, 10, -4 }, { 25703, 10, -4 }, { 1061, 10, -4 }, { -18422, 10, -4 }, { 30887, 10, -4 }, { -5777, 10, -4 }, { -17297, 10, -4 }, { -5347, 10, -4 }, { -30477, 10, -4 }, { 30926, 10, -4 }, { -40046, 10, -4 }, { -46667, 10, -4 }, { -74, 10, -4 }, { 39938, 10, -4 }, { -61121, 10, -4 }, { 13568, 10, -4 }, { -2079, 10, -3 }, { 31526, 10, -4 }, { -11477, 10, -4 }, { 4585, 10, -4 }, { 2272, 10, -4 }, { 228, 10, -2 }, { 19421, 10, -4 }, { 21143, 10, -4 }, { 39004, 10, -4 }, { 47686, 10, -4 }, { 30352, 10, -4 }, { 56185, 10, -4 }, { 62342, 10, -4 }, { 55602, 10, -4 }, { -9686, 10, -4 }, { -3919, 10, -3 }, { -5449, 10, -3 }, { -41723, 10, -4 }, { -63436, 10, -4 }, { -58447, 10, -4 }, { -46767, 10, -4 }, { 31939, 10, -4 }, { -25753, 10, -4 }, { 10659, 10, -4 }, { -11682, 10, -4 }, { -20987, 10, -4 }, { 41207, 10, -4 }, { 2512, 10, -3 }, { -36898, 10, -4 }, { 39066, 10, -4 } }, z { { 9222, 10, -4 }, { -3571, 10, -4 }, { -1841, 10, -3 }, { 16277, 10, -4 }, { 17948, 10, -4 }, { -17431, 10, -4 }, { -16459, 10, -4 }, { -4529, 10, -4 }, { 2851, 10, -4 }, { 3345, 10, -4 }, { 462, 10, -4 }, { 4012, 10, -4 }, { -2871, 10, -4 }, { -11516, 10, -4 }, { 1761, 10, -4 }, { 665, 10, -4 }, { 9429, 10, -4 }, { -8196, 10, -4 }, { 8362, 10, -4 }, { 3557, 10, -4 }, { -725, 10, -3 }, { 5188, 10, -4 }, { 771, 10, -3 }, { 5917, 10, -4 }, { -9369, 10, -4 }, { 23412, 10, -4 }, { 3675, 10, -4 }, { 3753, 10, -4 }, { 4852, 10, -4 }, { -11081, 10, -4 }, { -552, 10, -4 }, { -6069, 10, -4 }, { -4164, 10, -4 }, { -291, 10, -4 }, { -10639, 10, -4 }, { 7717, 10, -4 }, { -10542, 10, -4 }, { -22112, 10, -4 }, { -8827, 10, -4 }, { -1011, 10, -3 }, { 19976, 10, -4 }, { 9457, 10, -4 }, { -15344, 10, -4 }, { 6494, 10, -4 }, { 9455, 10, -4 }, { -13847, 10, -4 }, { 11969, 10, -4 }, { 12778, 10, -4 }, { 7136, 10, -4 }, { 7791, 10, -4 }, { 13672, 10, -4 }, { -9904, 10, -4 }, { -18596, 10, -4 }, { -639, 10, -4 }, { 26406, 10, -4 }, { 286, 10, -2 }, { 27558, 10, -4 }, { 5883, 10, -4 }, { 8651, 10, -4 }, { -7117, 10, -4 }, { 14515, 10, -4 }, { -3066, 10, -4 }, { 3888, 10, -4 }, { 1466, 10, -3 }, { -1442, 10, -3 }, { -12346, 10, -4 }, { -17774, 10, -4 }, { 8416, 10, -4 }, { -8035, 10, -4 }, { 14075, 10, -4 }, { 152, 10, -3 }, { -10944, 10, -4 }, { -13366, 10, -4 }, { -19931, 10, -4 }, { 3705, 10, -4 }, { 659, 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 "00B3651E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 919957, 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 { 65977, 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 { "12608794 3 18196958744577922488", "12788726 201 18335996328797921546", "13402501 40 18265618856202155213", "1361 2 17906452487343540283", "14114211 68 17900854589455388108", "14117953 113 16250822338886903710", "14466204 15 18410288116966762826", "14725015 67 18338232786223527859", "15927050 60 18338794516981458125", "16728300 4 17824235203700943050", "19319366 153 18267018367127443980", "20764821 26 18338524023666177280", "20775438 99 17905562763699007535", "23559900 14 18340196484116862725", "3493558 16 17620738498176014050", "4409770 3 18335712693041269342", "463206 1 18193832639931235827", "469060 322 18189920706556470683", "5265222 85 18261692440356417300", "9981440 41 18334017172480032378" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67373, 10, -2 }, { 946, 10, -2 }, { 855, 10, -2 }, { 144, 10, -2 }, { 154, 10, -2 }, { 368, 10, -2 }, { 16, 10, -2 }, { -162, 10, -2 }, { -149, 10, -2 }, { -12, 10, -2 }, { 162, 10, -2 }, { -31, 10, -2 }, { -49, 10, -2 }, { 209, 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 { 1324226, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 407, 10, 0 } } } } }, 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, 11, 12, 10, 4, 6, 5, 7, 9, 13, 8, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.41", "10 -0.73", "11 -0.73", "12 -0.73", "13 0.36", "15 0.36", "16 0.36", "2 -0.41", "21 0.57", "22 0.57", "23 0.57", "28 0.36", "3 -0.57", "31 0.36", "32 0.57", "33 0.57", "34 0.23", "35 0.23", "4 -0.57", "46 0.37", "47 0.37", "48 0.37", "5 -0.57", "6 -0.57", "69 0.37", "7 -0.57", "70 0.37", "75 0.18", "76 0.18", "8 -0.73", "9 -0.73" } }, { 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 { 9, 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 10 donor", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 18 24 25 hydrophobe", "3 19 26 27 hydrophobe", "3 20 29 30 hydrophobe" } } }, count { heavy-atom 35, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 32 } } }