PC-Compounds ::= { { id { id cid 51111338 }, 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 }, element { cl, s, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 18, 10, 13, 8, 9, 11, 10, 12, 6, 7, 10, 20, 8, 21, 22, 9, 23, 24, 25, 26, 27, 28, 14, 29, 30, 13, 15, 16, 17, 31, 18, 32, 19, 33, 35, 36, 19, 34 }, order { 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, double, single, single, double, single, double, 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 }, conformers { { x { { 60193, 10, -4 }, { 14911, 10, -4 }, { -37346, 10, -4 }, { 11112, 10, -4 }, { -10054, 10, -4 }, { -15724, 10, -4 }, { -17426, 10, -4 }, { -30945, 10, -4 }, { -32586, 10, -4 }, { 4981, 10, -4 }, { -51903, 10, -4 }, { 24808, 10, -4 }, { 28845, 10, -4 }, { -58768, 10, -4 }, { 34682, 10, -4 }, { 42375, 10, -4 }, { -67269, 10, -4 }, { 48169, 10, -4 }, { 51943, 10, -4 }, { -12333, 10, -4 }, { -13087, 10, -4 }, { -11217, 10, -4 }, { -14132, 10, -4 }, { -14914, 10, -4 }, { -33568, 10, -4 }, { -34456, 10, -4 }, { -37218, 10, -4 }, { -35236, 10, -4 }, { -55114, 10, -4 }, { -55336, 10, -4 }, { -56733, 10, -4 }, { 31689, 10, -4 }, { 45394, 10, -4 }, { 6244, 10, -3 }, { -71954, 10, -4 }, { -69677, 10, -4 } }, y { { -21831, 10, -4 }, { 19913, 10, -4 }, { -1226, 10, -4 }, { -4731, 10, -4 }, { 8517, 10, -4 }, { 6004, 10, -4 }, { -252, 10, -4 }, { 7636, 10, -4 }, { 16, 10, -2 }, { 6608, 10, -4 }, { 42, 10, -4 }, { -3011, 10, -4 }, { 9883, 10, -4 }, { -11812, 10, -4 }, { -12932, 10, -4 }, { 13187, 10, -4 }, { -11071, 10, -4 }, { -9711, 10, -4 }, { 3186, 10, -4 }, { 18977, 10, -4 }, { -4105, 10, -4 }, { 12974, 10, -4 }, { 2261, 10, -4 }, { -10828, 10, -4 }, { 18126, 10, -4 }, { 5182, 10, -4 }, { -5231, 10, -4 }, { 11814, 10, -4 }, { 278, 10, -4 }, { 9476, 10, -4 }, { -21567, 10, -4 }, { -23, 10, -1 }, { 23235, 10, -4 }, { 5687, 10, -4 }, { -20035, 10, -4 }, { -1596, 10, -4 } }, z { { 2983, 10, -4 }, { -4589, 10, -4 }, { 4501, 10, -4 }, { 2006, 10, -4 }, { 8, 10, -3 }, { 14139, 10, -4 }, { -10161, 10, -4 }, { 14319, 10, -4 }, { -9111, 10, -4 }, { -479, 10, -4 }, { 5195, 10, -4 }, { 61, 10, -3 }, { -2985, 10, -4 }, { -864, 10, -4 }, { 2472, 10, -4 }, { -4778, 10, -4 }, { -11169, 10, -4 }, { 704, 10, -4 }, { -2874, 10, -4 }, { -2453, 10, -4 }, { 17528, 10, -4 }, { 21313, 10, -4 }, { -2032, 10, -3 }, { -8589, 10, -4 }, { 12413, 10, -4 }, { 24417, 10, -4 }, { -16325, 10, -4 }, { -12155, 10, -4 }, { 15696, 10, -4 }, { 749, 10, -4 }, { 3486, 10, -4 }, { 5267, 10, -4 }, { -7571, 10, -4 }, { -4248, 10, -4 }, { -15081, 10, -4 }, { -1586, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030BE5AA00000002" }, { 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 { 266703, 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 { 30518, 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 { "10 15 14979948177626349586", "10366900 7 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18333449833449348600", "19784866 240 18410295800467907487", "200 152 18410856564357010017", "20028762 73 18342737390984938022", "20281389 69 10087645896985712211", "20526848 3 7853575729636071287", "20621476 66 12035715497944009319", "20645477 70 18187645778454776146", "21065198 48 18271814509751554680", "21267235 1 18410860924149716118", "21637258 2 18272643554772824143", "221357 26 17894907430008804821", "2215653 11 17385723595064088243", "2297311 6 16056613057214494304", "23081809 10 18341621420883526529", "23402539 116 18411700941689171273", "23522609 53 18124345824117664825", "23536379 177 18408604756280444177", "23557571 272 16370720413924675556", "23559900 14 16805611411979378629", "2871803 45 17603586309744441088", "29717793 49 18408042905205472789", "3004659 81 18113334198206294586", "34797466 226 15864367851829476006", "351380 3 18272366468888894655", "439807 62 18196370541241102303", "465052 167 18413111683758461150", "5104073 3 17274828021177199627", "559249 180 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"RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 28, 18, 35, 6, 3, 40, 38, 14, 41, 33, 5, 43, 11, 23, 29, 12, 8, 25, 13, 22, 47, 44, 15, 7, 31, 4, 19, 16, 27, 24, 1, 34, 39, 46, 42, 20, 21, 17, 32, 37, 30, 48, 45, 26, 9, 36, 10 } } } } }, 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 { "23", "1 -0.18", "10 0.2", "11 0.41", "12 0.23", "13 0.04", "14 -0.29", "15 -0.15", "16 -0.15", "17 -0.3", "18 0.18", "19 -0.15", "2 -0.08", "3 -0.81", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 0.18", "8 0.27", "9 0.27" } }, { 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 { 42, 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 { "6", "1 17 hydrophobe", "1 3 cation", "1 4 acceptor", "5 2 4 10 12 13 rings", "6 12 13 15 16 18 19 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 19, 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 } } }