PC-Compounds ::= { { id { id cid 658123 }, 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 }, element { n, n, n, n, n, 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, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 6, 7, 11, 13, 15, 18, 11, 17, 17, 19, 42, 21, 9, 25, 26, 10, 27, 28, 11, 12, 13, 10, 29, 30, 31, 32, 14, 16, 33, 34, 15, 35, 36, 37, 38, 17, 21, 39, 40, 41, 20, 43, 44, 22, 45, 46, 23, 47, 48, 24, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, single, single, single, single, triple, single, single, single, single, single, single, single, double, 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, single, 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 }, conformers { { x { { -13986, 10, -4 }, { -42469, 10, -4 }, { 3633, 10, -4 }, { 21668, 10, -4 }, { 8341, 10, -4 }, { -16271, 10, -4 }, { -16766, 10, -4 }, { -19246, 10, -4 }, { -23622, 10, -4 }, { -18093, 10, -4 }, { -9721, 10, -4 }, { -1465, 10, -3 }, { -33969, 10, -4 }, { -24475, 10, -4 }, { -38636, 10, -4 }, { -92, 10, -3 }, { 7687, 10, -4 }, { -56576, 10, -4 }, { 31255, 10, -4 }, { 45455, 10, -4 }, { 4208, 10, -4 }, { 56121, 10, -4 }, { 70202, 10, -4 }, { 80828, 10, -4 }, { -22252, 10, -4 }, { -6661, 10, -4 }, { -8659, 10, -4 }, { -26081, 10, -4 }, { -22005, 10, -4 }, { -34401, 10, -4 }, { -24534, 10, -4 }, { -8216, 10, -4 }, { -36367, 10, -4 }, { -3633, 10, -3 }, { -24688, 10, -4 }, { -21351, 10, -4 }, { -45485, 10, -4 }, { -39165, 10, -4 }, { -62941, 10, -4 }, { -59462, 10, -4 }, { -58826, 10, -4 }, { 24625, 10, -4 }, { 29785, 10, -4 }, { 30004, 10, -4 }, { 46607, 10, -4 }, { 47084, 10, -4 }, { 55006, 10, -4 }, { 5461, 10, -3 }, { 71282, 10, -4 }, { 71843, 10, -4 }, { 90813, 10, -4 }, { 79666, 10, -4 }, { 80226, 10, -4 } }, y { { -21012, 10, -4 }, { 10468, 10, -4 }, { -5806, 10, -4 }, { 9453, 10, -4 }, { 42131, 10, -4 }, { -28734, 10, -4 }, { -28899, 10, -4 }, { 2228, 10, -4 }, { -41188, 10, -4 }, { -43172, 10, -4 }, { -7907, 10, -4 }, { 15453, 10, -4 }, { -908, 10, -4 }, { 26863, 10, -4 }, { 22524, 10, -4 }, { 17935, 10, -4 }, { 7078, 10, -4 }, { 7281, 10, -4 }, { -11, 10, -2 }, { 448, 10, -3 }, { 31332, 10, -4 }, { -6515, 10, -4 }, { -564, 10, -4 }, { -11421, 10, -4 }, { -23267, 10, -4 }, { -31418, 10, -4 }, { -28183, 10, -4 }, { -25661, 10, -4 }, { -49833, 10, -4 }, { -39222, 10, -4 }, { -49373, 10, -4 }, { -47911, 10, -4 }, { -4097, 10, -4 }, { -9142, 10, -4 }, { 31145, 10, -4 }, { 3473, 10, -3 }, { 30792, 10, -4 }, { 20731, 10, -4 }, { 15504, 10, -4 }, { -1561, 10, -4 }, { 5385, 10, -4 }, { 18464, 10, -4 }, { -7718, 10, -4 }, { -7141, 10, -4 }, { 10854, 10, -4 }, { 10954, 10, -4 }, { -12909, 10, -4 }, { -12872, 10, -4 }, { 6021, 10, -4 }, { 5567, 10, -4 }, { -6944, 10, -4 }, { -17518, 10, -4 }, { -18017, 10, -4 } }, z { { 64, 10, -4 }, { -3366, 10, -4 }, { -274, 10, -4 }, { -488, 10, -4 }, { -271, 10, -4 }, { 12253, 10, -4 }, { -11916, 10, -4 }, { 5, 10, -4 }, { 7351, 10, -4 }, { -6654, 10, -4 }, { -113, 10, -4 }, { 242, 10, -4 }, { 592, 10, -4 }, { 136, 10, -4 }, { 4097, 10, -4 }, { -19, 10, -4 }, { -245, 10, -4 }, { -1194, 10, -4 }, { -731, 10, -4 }, { -315, 10, -4 }, { -158, 10, -4 }, { -78, 10, -4 }, { 22, 10, -3 }, { 865, 10, -4 }, { 19611, 10, -4 }, { 16782, 10, -4 }, { -19245, 10, -4 }, { -1666, 10, -3 }, { 13847, 10, -4 }, { 6859, 10, -4 }, { -12949, 10, -4 }, { -6129, 10, -4 }, { 10823, 10, -4 }, { -6206, 10, -4 }, { -9968, 10, -4 }, { 7102, 10, -4 }, { 1843, 10, -4 }, { 14923, 10, -4 }, { -4648, 10, -4 }, { -6985, 10, -4 }, { 9363, 10, -4 }, { -4096, 10, -4 }, { 7893, 10, -4 }, { -98, 10, -2 }, { 8547, 10, -4 }, { -9029, 10, -4 }, { -8918, 10, -4 }, { 873, 10, -3 }, { 8918, 10, -4 }, { -8716, 10, -4 }, { 1055, 10, -4 }, { 9882, 10, -4 }, { -785, 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 "000A0ACB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 758338, 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 { 45693, 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 { "10050765 1 18266460004521133316", "10119406 146 18338803299836663854", "10411042 1 18050287265019815115", "10906281 52 18200613435261251108", "1100329 8 18337953493095660281", "11524674 6 17489582338791530214", "11578080 2 17128732706890355017", "12035758 1 18269296645710005363", "12616971 3 17240488022758356030", "12643181 29 18410571774272455066", "12788726 201 18262513681374481568", "13140716 1 18195815299972495433", "13911987 19 18190726549574265549", "14790565 3 18338524023508746481", "14844126 61 18410292553652655594", "14866123 147 18409731798163843347", "15042514 8 18337393854604196195", "15131766 46 15649336457422350238", "15927050 60 18339641135859883959", "17492 89 18050285074696744306", "18681886 176 18410283719094727793", "19591789 44 18266740178027391999", "20028762 73 18201438117181440799", "21267235 1 18409453574218613841", "21478907 32 18051131694597978463", "23402539 116 18272081673807616348", "23558518 356 17900258916420431521", "23559900 14 18341324604663702720", "283562 15 18126003767424740049", "3178227 256 18336561456115327929", "335352 9 18410572894641611293", "3383291 50 18411139142987770435", "4073 2 18409448112243878066", "484989 97 18263358269877555511", "5104073 3 18270680982837122840", "5364581 5 18127674141200568256", "5486654 36 18189057654105561242", "559249 180 18408602569788922454", "59755656 215 18340209579882871118", "59755656 520 18336540538674997878", "6138700 20 18410855413015578821", "6669772 16 18199188390929975255", "70251023 43 17907009934668544882", "9709674 26 18196648725296411133" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 469, 10, 0 }, { 1298, 10, -2 }, { 508, 10, -2 }, { 78, 10, -2 }, { 339, 10, -1 }, { 302, 10, -2 }, { -2, 10, -2 }, { 149, 10, -2 }, { -22, 10, -2 }, { -55, 10, -1 }, { -5, 10, -2 }, { -34, 10, -2 }, { 54, 10, -2 }, { -4, 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 { 972057, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2644, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 14, 24, 10, 20, 7, 21, 17, 8, 18, 15, 28, 11, 5, 9, 27, 25, 6, 22, 2, 19, 3, 4, 26, 13, 16, 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 { "19", "1 -0.84", "11 0.41", "12 -0.14", "13 0.41", "14 0.14", "15 0.27", "16 0.07", "17 0.41", "18 0.27", "19 0.37", "2 -0.81", "21 0.48", "3 -0.62", "4 -0.87", "42 0.4", "5 -0.56", "6 0.37", "7 0.37", "8 -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 { 78, 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 2 cation", "1 24 hydrophobe", "1 4 cation", "1 4 donor", "1 5 acceptor", "3 1 3 11 cation", "5 1 6 7 9 10 rings", "6 2 8 12 13 14 15 rings", "6 3 8 11 12 16 17 rings" } } }, count { heavy-atom 24, 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 } } }