PC-Compounds ::= { { id { id cid 66865189 }, 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 }, element { cl, cl, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 7, 8, 6, 6, 7, 8, 9, 11, 12, 10, 13, 14, 10, 19, 20, 16, 21, 17, 22, 15, 23, 15, 24, 25, 18, 26, 18, 27, 28 }, order { single, single, double, single, double, single, single, double, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 5, lbottom 19, right 10, rtop 6, rbottom 20, parity any, type planar } }, 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 }, conformers { { x { { 20103, 10, -4 }, { 21773, 10, -4 }, { 9607, 10, -4 }, { 21971, 10, -4 }, { -28379, 10, -4 }, { 9292, 10, -4 }, { 27566, 10, -4 }, { 28295, 10, -4 }, { -15336, 10, -4 }, { -3457, 10, -4 }, { -29627, 10, -4 }, { -3964, 10, -3 }, { 39487, 10, -4 }, { 40215, 10, -4 }, { 45812, 10, -4 }, { -42136, 10, -4 }, { -52149, 10, -4 }, { -53398, 10, -4 }, { -15503, 10, -4 }, { -2582, 10, -4 }, { -2118, 10, -3 }, { -38864, 10, -4 }, { 43981, 10, -4 }, { 45275, 10, -4 }, { 55094, 10, -4 }, { -43122, 10, -4 }, { -6092, 10, -3 }, { -6314, 10, -3 } }, y { { -27299, 10, -4 }, { 25795, 10, -4 }, { -4889, 10, -4 }, { -638, 10, -4 }, { -289, 10, -4 }, { -2041, 10, -4 }, { -11723, 10, -4 }, { 1177, 10, -3 }, { -1664, 10, -4 }, { -196, 10, -4 }, { 6667, 10, -4 }, { -5924, 10, -4 }, { -10402, 10, -4 }, { 13092, 10, -4 }, { 2006, 10, -4 }, { 7988, 10, -4 }, { -4605, 10, -4 }, { 2352, 10, -4 }, { -4226, 10, -4 }, { 2095, 10, -4 }, { 11389, 10, -4 }, { -11393, 10, -4 }, { -18938, 10, -4 }, { 22689, 10, -4 }, { 3036, 10, -4 }, { 13443, 10, -4 }, { -8993, 10, -4 }, { 3389, 10, -4 } }, z { { -3294, 10, -4 }, { 9367, 10, -4 }, { 21907, 10, -4 }, { 2425, 10, -4 }, { 2512, 10, -4 }, { 9987, 10, -4 }, { -3928, 10, -4 }, { 1656, 10, -4 }, { 8798, 10, -4 }, { 2508, 10, -4 }, { -9513, 10, -4 }, { 851, 10, -3 }, { -1105, 10, -3 }, { -5465, 10, -4 }, { -11817, 10, -4 }, { -15542, 10, -4 }, { 2483, 10, -4 }, { -9544, 10, -4 }, { 1937, 10, -3 }, { -805, 10, -3 }, { -14443, 10, -4 }, { 17876, 10, -4 }, { -16062, 10, -4 }, { -6163, 10, -4 }, { -17362, 10, -4 }, { -24882, 10, -4 }, { 7151, 10, -4 }, { -14231, 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 "03FC482500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 552228, 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 { 15223, 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 { "10498660 4 17313098627483544229", "10670039 82 16226048834358016702", "12236239 1 16917358029952802872", "12553582 1 16486969566611151931", "12670546 177 18408601487515023967", "12730499 353 18335710463315095299", "128620 24 17675925404481397471", "13836976 161 18131354111443359046", "15188451 53 11887657465307757965", "15210252 30 17313107432156484668", "15961568 22 17095530646628977220", "16752209 62 16414918539583533515", "17844677 252 18272093794922685193", "1813 80 16917077641582108816", "18186145 218 18334014995136880257", "18915474 69 17060334162631778861", "200 152 17918279731268116921", "20645477 70 18343027661758752038", "21637258 2 16056606387873653716", "221357 26 18411980243739737693", "22289505 5 18335415738422409220", "2255824 54 16701727358463343049", "22646028 1 16128654150393836853", "22646028 28 15195563502838490765", "23402655 69 18409732854492922780", "235170 7 18333731291183029839", "23557571 272 17749398087380433163", "23559900 14 17531240621721125162", "23590187 302 18342458136231116208", "23596394 208 18409446955779232895", "2838139 119 16735259234192021012", "3004659 81 16128662959113616444", "3060560 45 18342459261918658366", "3268164 11 17240475944972975783", "341906 21 16370716037516608869", "3472631 163 16515693272430501591", "34797466 226 18040725787724254351", "351380 3 16630528427599576511", "4028521 119 17894912923356125197", "42 15 11455891364755174123", "465052 167 15626223554638145813", "4990 188 18259987063086905618", "5104073 3 16226321505221859233", "5281201 14 18411139108474687381", "5924683 9 9439101158302649973", "59682541 52 18197478668229519357", "7471813 234 17275109422891871024", "7808743 9 16878797143733933836", "960060 61 17846493729824800637", "9841814 1 15554436397258160026" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3683, 10, -1 }, { 1139, 10, -2 }, { 19, 10, -1 }, { 143, 10, -2 }, { 1049, 10, -2 }, { 11, 10, -2 }, { 14, 10, -2 }, { -42, 10, -2 }, { -446, 10, -2 }, { -264, 10, -2 }, { 11, 10, -2 }, { 33, 10, -2 }, { -9, 10, -2 }, { 94, 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 { 773381, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2085, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 6, 3, 2, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 0.09", "5 0.03", "6 0.47", "7 0.18", "8 0.18", "9 -0.18" } }, { 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 { 3, 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 { "3", "1 3 acceptor", "6 4 7 8 13 14 15 rings", "6 5 11 12 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }