PC-Compounds ::= { { id { id cid 68828155 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 11, 13, 9, 10, 11, 12, 15, 18, 23, 25, 7, 8, 26, 27, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 13, 13, 14, 16, 17, 16, 19, 36, 22, 23, 20, 37, 21, 38, 21, 39, 40, 24, 41, 42, 25, 43, 44 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 18627, 10, -4 }, { -7511, 10, -4 }, { 162, 10, -2 }, { -24019, 10, -4 }, { 21668, 10, -4 }, { 24862, 10, -4 }, { 10045, 10, -4 }, { 33505, 10, -4 }, { 743, 10, -3 }, { 30503, 10, -4 }, { 11872, 10, -4 }, { -1085, 10, -3 }, { -2773, 10, -4 }, { -6867, 10, -4 }, { -28412, 10, -4 }, { -17934, 10, -4 }, { 6334, 10, -4 }, { -32174, 10, -4 }, { -4191, 10, -3 }, { -44885, 10, -4 }, { -49806, 10, -4 }, { 16382, 10, -4 }, { 9461, 10, -4 }, { 29071, 10, -4 }, { 3118, 10, -3 }, { 27781, 10, -4 }, { 2659, 10, -3 }, { 6847, 10, -4 }, { 4077, 10, -4 }, { 44106, 10, -4 }, { 31604, 10, -4 }, { -313, 10, -3 }, { 9599, 10, -4 }, { 33443, 10, -4 }, { 36263, 10, -4 }, { -18264, 10, -4 }, { -2815, 10, -3 }, { -45713, 10, -4 }, { -51573, 10, -4 }, { -60106, 10, -4 }, { 14456, 10, -4 }, { 2071, 10, -4 }, { 37054, 10, -4 }, { 409, 10, -2 } }, y { { -2983, 10, -4 }, { 9613, 10, -4 }, { 17324, 10, -4 }, { 384, 10, -4 }, { -3492, 10, -3 }, { 33323, 10, -4 }, { 30673, 10, -4 }, { 22004, 10, -4 }, { 27976, 10, -4 }, { 19482, 10, -4 }, { 6031, 10, -4 }, { -25, 10, -2 }, { 4639, 10, -4 }, { -12903, 10, -4 }, { -8273, 10, -4 }, { -16553, 10, -4 }, { -18553, 10, -4 }, { 1013, 10, -3 }, { -6947, 10, -4 }, { 11339, 10, -4 }, { 2451, 10, -4 }, { -13558, 10, -4 }, { -29149, 10, -4 }, { -19232, 10, -4 }, { -29797, 10, -4 }, { 42797, 10, -4 }, { 3439, 10, -3 }, { 21984, 10, -4 }, { 39231, 10, -4 }, { 24462, 10, -4 }, { 12893, 10, -4 }, { 25646, 10, -4 }, { 36945, 10, -4 }, { 28137, 10, -4 }, { 10873, 10, -4 }, { -24362, 10, -4 }, { 1666, 10, -3 }, { -13511, 10, -4 }, { 18792, 10, -4 }, { 3631, 10, -4 }, { -5295, 10, -4 }, { -33506, 10, -4 }, { -15499, 10, -4 }, { -34568, 10, -4 } }, z { { -17861, 10, -4 }, { -24885, 10, -4 }, { -6274, 10, -4 }, { -189, 10, -3 }, { -5759, 10, -4 }, { 16151, 10, -4 }, { 13512, 10, -4 }, { 10608, 10, -4 }, { -1287, 10, -4 }, { -414, 10, -3 }, { -13069, 10, -4 }, { -4672, 10, -4 }, { -1478, 10, -3 }, { 3447, 10, -4 }, { 8078, 10, -4 }, { 11495, 10, -4 }, { 3266, 10, -4 }, { -7648, 10, -4 }, { 12456, 10, -4 }, { -3487, 10, -4 }, { 6911, 10, -4 }, { 11477, 10, -4 }, { -5096, 10, -4 }, { 11079, 10, -4 }, { 2368, 10, -4 }, { 11457, 10, -4 }, { 26917, 10, -4 }, { 194, 10, -2 }, { 16852, 10, -4 }, { 11871, 10, -4 }, { 16387, 10, -4 }, { -2756, 10, -4 }, { -7213, 10, -4 }, { -10192, 10, -4 }, { -7689, 10, -4 }, { 18977, 10, -4 }, { -15266, 10, -4 }, { 20209, 10, -4 }, { -7615, 10, -4 }, { 10097, 10, -4 }, { 18272, 10, -4 }, { -1176, 10, -3 }, { 1739, 10, -3 }, { 1678, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041A3BFB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 570403, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40699, 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 { "10006869 2 16609410889692004609", "10165383 225 18192163795807603820", "11578080 2 17968088660564066861", "11582403 64 17201626986053456040", "12156800 1 16698389035731179968", "12422481 6 18042941286532694760", "12633257 1 18115564033372398226", "12788726 201 17907876002360426366", "13134695 92 18197210360942237399", "13294875 104 18339652247102821716", "13583140 156 18342174531361966397", "14178342 30 17898577737361559603", "14223421 5 18188782750676622747", "14955137 171 18341335496421235714", "15420108 30 18268700774647689042", "16945 1 17606134015509153727", "17349148 13 17316473209479833859", "17980427 26 18200306740141613781", "1813 80 17629772171129093366", "20510252 161 17612023781244891822", "20600515 1 17392185231991249918", "20691752 17 16153714206561035963", "20905425 154 18187379721888626967", "21041028 32 18124872365811594072", "21120745 212 17622465848180627982", "21475661 188 18128540547082438449", "21731228 192 18052253196104492536", "21927370 108 17611492743505388330", "22182313 1 17603856789916156135", "23175994 123 18196088833438780451", "23419403 2 18043227081734516076", "23559900 14 18259990366317754701", "2748010 2 17749108864256541999", "35225 105 17400946565658255616", "469060 322 13813498685836775400", "495365 180 18410285913595597477", "5104073 3 18188507804656532953", "5265222 85 17828786254707020956", "56638632 10 17984673831565250552", "57527452 28 13563660459618402656", "5895379 119 16913995586325876529", "7364860 26 18410017628041745283", "81228 2 17471302751209432450", "84936 31 18343012290075950806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48781, 10, -2 }, { 695, 10, -2 }, { 415, 10, -2 }, { 165, 10, -2 }, { 789, 10, -2 }, { 2, 10, -1 }, { -43, 10, -2 }, { -133, 10, -2 }, { 209, 10, -2 }, { -539, 10, -2 }, { 108, 10, -2 }, { -25, 10, -2 }, { -55, 10, -2 }, { 115, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1076164, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2585, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 32, 27, 21, 48, 13, 20, 38, 19, 8, 36, 55, 12, 45, 49, 22, 31, 47, 7, 37, 3, 16, 23, 6, 56, 11, 2, 54, 43, 30, 25, 4, 26, 15, 24, 17, 34, 46, 40, 33, 51, 29, 41, 42, 52, 39, 14, 44, 10, 5, 53, 50, 35, 28, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.57", "10 0.3", "11 0.63", "12 -0.24", "13 0.65", "14 -0.05", "15 -0.2", "16 -0.15", "17 0.05", "18 -0.18", "19 -0.11", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "24 -0.15", "25 0.16", "3 -0.66", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.62", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 5 acceptor", "5 4 12 14 15 16 rings", "6 3 6 7 8 9 10 rings", "6 4 15 18 19 20 21 rings", "6 5 17 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 } } }