PC-Compounds ::= { { id { id cid 69761274 }, 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 }, element { o, 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, 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, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 19, 19, 20, 52, 23, 24, 5, 6, 7, 29, 8, 30, 31, 12, 32, 33, 10, 11, 9, 34, 35, 17, 36, 37, 14, 38, 15, 39, 40, 41, 42, 14, 15, 16, 43, 44, 18, 45, 46, 47, 48, 49, 19, 50, 51, 21, 24, 22, 53, 23, 25, 26, 54, 27, 55, 28, 56, 28, 57, 58 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 29, parity any, 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 }, conformers { { x { { 2107, 10, -4 }, { 8651, 10, -4 }, { 33992, 10, -4 }, { -37645, 10, -4 }, { -25166, 10, -4 }, { -47783, 10, -4 }, { -34021, 10, -4 }, { -15091, 10, -4 }, { -2887, 10, -4 }, { -36943, 10, -4 }, { -27749, 10, -4 }, { -60854, 10, -4 }, { -27323, 10, -4 }, { -33594, 10, -4 }, { -24399, 10, -4 }, { -23738, 10, -4 }, { 7278, 10, -4 }, { -97, 10, -2 }, { 1084, 10, -4 }, { 19463, 10, -4 }, { 2614, 10, -3 }, { 36813, 10, -4 }, { 40456, 10, -4 }, { 23744, 10, -4 }, { 43778, 10, -4 }, { 51059, 10, -4 }, { 54343, 10, -4 }, { 57987, 10, -4 }, { -42429, 10, -4 }, { -28386, 10, -4 }, { -2016, 10, -3 }, { -50117, 10, -4 }, { -43447, 10, -4 }, { -19936, 10, -4 }, { -11702, 10, -4 }, { -6015, 10, -4 }, { 1889, 10, -4 }, { -41814, 10, -4 }, { -25393, 10, -4 }, { -65406, 10, -4 }, { -67965, 10, -4 }, { -59378, 10, -4 }, { -359, 10, -2 }, { -19592, 10, -4 }, { -31107, 10, -4 }, { -24596, 10, -4 }, { 10848, 10, -4 }, { 15922, 10, -4 }, { 2923, 10, -4 }, { -7811, 10, -4 }, { -9101, 10, -4 }, { 6357, 10, -4 }, { 23055, 10, -4 }, { 19345, 10, -4 }, { 41001, 10, -4 }, { 54109, 10, -4 }, { 59698, 10, -4 }, { 66219, 10, -4 } }, y { { 35541, 10, -4 }, { 21774, 10, -4 }, { 9728, 10, -4 }, { -20928, 10, -4 }, { -29757, 10, -4 }, { -22984, 10, -4 }, { -6276, 10, -4 }, { -29214, 10, -4 }, { -37968, 10, -4 }, { 158, 10, -4 }, { 722, 10, -4 }, { -15423, 10, -4 }, { 20586, 10, -4 }, { 13588, 10, -4 }, { 14152, 10, -4 }, { 34946, 10, -4 }, { -37245, 10, -4 }, { 37179, 10, -4 }, { 31559, 10, -4 }, { 14411, 10, -4 }, { 4873, 10, -4 }, { -2309, 10, -4 }, { 478, 10, -4 }, { 16437, 10, -4 }, { -12032, 10, -4 }, { -6657, 10, -4 }, { -19019, 10, -4 }, { -16323, 10, -4 }, { -24539, 10, -4 }, { -40166, 10, -4 }, { -26849, 10, -4 }, { -33676, 10, -4 }, { -20023, 10, -4 }, { -3255, 10, -3 }, { -18922, 10, -4 }, { -48382, 10, -4 }, { -34741, 10, -4 }, { -5163, 10, -4 }, { -4089, 10, -4 }, { -18017, 10, -4 }, { -18023, 10, -4 }, { -4588, 10, -4 }, { 18482, 10, -4 }, { 19474, 10, -4 }, { 39772, 10, -4 }, { 40165, 10, -4 }, { -26993, 10, -4 }, { -43561, 10, -4 }, { -40702, 10, -4 }, { 47921, 10, -4 }, { 32788, 10, -4 }, { 19475, 10, -4 }, { 2968, 10, -4 }, { 23574, 10, -4 }, { -14224, 10, -4 }, { -4734, 10, -4 }, { -26527, 10, -4 }, { -21727, 10, -4 } }, z { { 981, 10, -3 }, { -8081, 10, -4 }, { 16005, 10, -4 }, { 2086, 10, -4 }, { 4479, 10, -4 }, { 13575, 10, -4 }, { 229, 10, -4 }, { -7075, 10, -4 }, { -4188, 10, -4 }, { -11799, 10, -4 }, { 10537, 10, -4 }, { 11504, 10, -4 }, { -3205, 10, -4 }, { -13515, 10, -4 }, { 882, 10, -3 }, { -5049, 10, -4 }, { -15473, 10, -4 }, { -10892, 10, -4 }, { -1759, 10, -4 }, { -2696, 10, -4 }, { -10241, 10, -4 }, { -4679, 10, -4 }, { 866, 10, -3 }, { 10267, 10, -4 }, { -12057, 10, -4 }, { 14177, 10, -4 }, { -6286, 10, -4 }, { 6847, 10, -4 }, { -7127, 10, -4 }, { 5822, 10, -4 }, { 138, 10, -2 }, { 14384, 10, -4 }, { 23204, 10, -4 }, { -1633, 10, -3 }, { -8713, 10, -4 }, { -2806, 10, -4 }, { 5137, 10, -4 }, { -19925, 10, -4 }, { 19987, 10, -4 }, { 1893, 10, -4 }, { 19413, 10, -4 }, { 11836, 10, -4 }, { -22941, 10, -4 }, { 16981, 10, -4 }, { -116, 10, -2 }, { 4576, 10, -4 }, { -16887, 10, -4 }, { -132, 10, -2 }, { -24902, 10, -4 }, { -11986, 10, -4 }, { -20914, 10, -4 }, { -17722, 10, -4 }, { -20505, 10, -4 }, { 17085, 10, -4 }, { -22343, 10, -4 }, { 24448, 10, -4 }, { -12014, 10, -4 }, { 1143, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042878FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 671475, 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 { 45703, 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 { "10928967 22 18261119602976616019", "11135609 12 18335980964761335800", "12107183 9 18267042699050832993", "12422481 6 18267042681528338723", "12633257 1 18200042883500325111", "12712778 12 18263627512301688378", "12990986 174 18408039606839595672", "13122387 1 18410575088995138559", "13402501 40 18341613672456550126", "14117953 113 18411705383439762143", "14251757 5 18337403690369376830", "14279260 333 17895183360969220754", "14725015 67 18408881845763431435", "14866123 147 18337677413199552593", "15927050 60 17764861404303020525", "16067689 391 16838832885720906806", "17627616 140 17831576475008745930", "20531524 4 18124895472757350534", "20764821 26 18339094760078984023", "20775530 9 18264492964996238021", "238918 7 18200870657032616126", "3027735 51 18196081141289678933", "3383291 50 18410285883942191931", "373842 8 18119519947229209411", "44062 13 18114176428582270093", "508706 21 18266463109302272070", "56633871 153 18268433602239342579", "59755656 215 18265046938562722351", "602551 16 18338229346360996536", "613672 6 18191845994092403609" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5604, 10, -1 }, { 1204, 10, -2 }, { 533, 10, -2 }, { 148, 10, -2 }, { 709, 10, -2 }, { 51, 10, -2 }, { 8, 10, -2 }, { -792, 10, -2 }, { 343, 10, -2 }, { -324, 10, -2 }, { -124, 10, -2 }, { 2, 10, -1 }, { -18, 10, -2 }, { 187, 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 { 1182081, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3139, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 163, 56, 139, 211, 193, 67, 209, 11, 123, 75, 189, 51, 178, 157, 61, 18, 198, 35, 143, 196, 107, 37, 121, 12, 146, 74, 3, 197, 199, 165, 90, 177, 185, 124, 148, 88, 144, 145, 100, 183, 4, 168, 33, 30, 136, 182, 60, 93, 70, 192, 140, 214, 8, 208, 91, 173, 104, 154, 127, 206, 169, 15, 77, 45, 108, 7, 48, 181, 207, 59, 36, 112, 109, 40, 101, 125, 113, 99, 5, 188, 25, 142, 39, 79, 200, 103, 153, 151, 155, 156, 2, 205, 94, 80, 171, 87, 69, 89, 10, 117, 132, 194, 23, 92, 141, 179, 14, 126, 105, 147, 9, 28, 162, 66, 22, 129, 95, 58, 20, 201, 73, 170, 26, 159, 167, 110, 54, 31, 176, 164, 122, 180, 187, 152, 50, 174, 131, 55, 42, 186, 97, 120, 212, 47, 52, 150, 82, 49, 19, 203, 204, 106, 34, 44, 133, 114, 21, 24, 46, 172, 63, 175, 116, 65, 96, 62, 102, 71, 195, 57, 98, 138, 190, 43, 134, 135, 119, 85, 6, 41, 118, 166, 72, 38, 202, 115, 64, 17, 13, 81, 210, 16, 32, 68, 161, 158, 76, 83, 137, 29, 184, 130, 27, 84, 53, 111, 128, 191, 149, 160, 213, 78, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 -0.15", "11 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.14", "18 0.06", "19 0.57", "2 -0.55", "20 0.12", "21 -0.15", "23 0.31", "24 0.16", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.62", "38 0.15", "39 0.15", "4 0.14", "43 0.15", "44 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "7 -0.14" } }, { 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 { 1, 10, 1 } }, { 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 { "9", "1 1 acceptor", "1 12 hydrophobe", "1 17 hydrophobe", "1 2 donor", "1 3 acceptor", "5 4 5 6 8 9 hydrophobe", "6 22 23 25 26 27 28 rings", "6 3 20 21 22 23 24 rings", "6 7 10 11 13 14 15 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }