PC-Compounds ::= { { id { id cid 56604871 }, 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 }, element { f, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 18, 18, 18 }, aid2 { 17, 7, 13, 16, 19, 6, 7, 16, 20, 9, 10, 8, 12, 21, 14, 22, 15, 23, 12, 13, 18, 24, 19, 17, 25, 17, 26, 27, 28, 29 }, order { single, double, single, triple, triple, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 16, below 20, 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 }, conformers { { x { { -47877, 10, -4 }, { 12184, 10, -4 }, { -4535, 10, -4 }, { 30411, 10, -4 }, { -5168, 10, -4 }, { -16501, 10, -4 }, { 8405, 10, -4 }, { 15994, 10, -4 }, { -21852, 10, -4 }, { -2175, 10, -3 }, { 32482, 10, -4 }, { 2825, 10, -3 }, { 24157, 10, -4 }, { -32452, 10, -4 }, { -32351, 10, -4 }, { -4926, 10, -4 }, { -37702, 10, -4 }, { 45624, 10, -4 }, { 27606, 10, -4 }, { -6886, 10, -4 }, { 1264, 10, -3 }, { -17857, 10, -4 }, { -17714, 10, -4 }, { 34376, 10, -4 }, { -36619, 10, -4 }, { -36413, 10, -4 }, { 5224, 10, -3 }, { 44254, 10, -4 }, { 50753, 10, -4 } }, y { { 20837, 10, -4 }, { 388, 10, -4 }, { -31289, 10, -4 }, { 23979, 10, -4 }, { -15687, 10, -4 }, { -5997, 10, -4 }, { -8946, 10, -4 }, { -12629, 10, -4 }, { -1814, 10, -4 }, { -1114, 10, -4 }, { 3326, 10, -4 }, { -6328, 10, -4 }, { 6296, 10, -4 }, { 7248, 10, -4 }, { 7948, 10, -4 }, { -24471, 10, -4 }, { 12128, 10, -4 }, { 10073, 10, -4 }, { 16051, 10, -4 }, { -22652, 10, -4 }, { -20168, 10, -4 }, { -5525, 10, -4 }, { -3982, 10, -4 }, { -9053, 10, -4 }, { 1051, 10, -3 }, { 11789, 10, -4 }, { 8216, 10, -4 }, { 20868, 10, -4 }, { 64, 10, -2 } }, z { { 2589, 10, -4 }, { -4937, 10, -4 }, { -19728, 10, -4 }, { -20647, 10, -4 }, { 1718, 10, -4 }, { 1948, 10, -4 }, { 4084, 10, -4 }, { 15075, 10, -4 }, { 14131, 10, -4 }, { -10019, 10, -4 }, { 786, 10, -3 }, { 16928, 10, -4 }, { -2808, 10, -4 }, { 1435, 10, -3 }, { -98, 10, -2 }, { -10343, 10, -4 }, { 2384, 10, -4 }, { 9865, 10, -4 }, { -12649, 10, -4 }, { 1007, 10, -3 }, { 22114, 10, -4 }, { 23534, 10, -4 }, { -19686, 10, -4 }, { 25479, 10, -4 }, { 23834, 10, -4 }, { -19111, 10, -4 }, { 1339, 10, -4 }, { 111, 10, -2 }, { 18822, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "035FB8C700000001" }, { 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 { 42544, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25373, 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 { "10366900 7 16515692138606445545", "10498660 4 17703505519793156625", "11640471 11 18337942484888511978", "12251169 10 17458061551629410857", "12363563 72 11242254082098238737", "12403259 118 18186518817485510737", "12500047 106 17917421077718267490", "12633257 1 16732982028744978496", "12788726 201 17977947113636358503", "13583140 156 17240195530589124659", "14004458 79 17485062426229769647", "14251764 38 17750788836525582781", "15238133 3 17168706311085522020", "15534591 1 17973179588484127502", "16752209 62 18057591252133039639", "16945 1 18040712520058839986", "1813 80 17480589247940522726", "18186145 218 17131845264914867131", "19433438 38 14692571035245309896", "20361792 2 11386374742094597411", "20626108 58 12894512053524156212", "20715895 44 17682951103811959293", "21475661 188 17096631120529880453", "21524375 3 18410853274259132347", "21665062 11 17822006463455399056", "21756936 100 17608109855448218164", "21864079 5 18042979842000605188", "23557571 272 17130701875906437378", "238 59 14620506874328941428", "3472631 163 17703779328153289897", "4280585 95 12964921531910971844", "474 4 18335985251481146705", "6049 1 14491015186839621854", "621550 5 15286478705173045426", "633830 44 17895758530024509070", "7097593 13 17385714760327105426", "7615 1 17973149910449977270", "81228 2 17556294300036391583", "88987 49 18058730363522249718" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36879, 10, -2 }, { 769, 10, -2 }, { 244, 10, -2 }, { 183, 10, -2 }, { 74, 10, -2 }, { 78, 10, -2 }, { -33, 10, -2 }, { -611, 10, -2 }, { 179, 10, -2 }, { 18, 10, -2 }, { -157, 10, -2 }, { -55, 10, -2 }, { 23, 10, -2 }, { -158, 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 { 794608, 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 { 2015, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 16, 12, 5, 4, 8, 14, 10, 6, 17, 15, 3, 18, 11, 13, 9, 7, 2 } } } } }, 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 { "25", "1 -0.19", "10 -0.15", "11 -0.14", "12 -0.15", "13 0.38", "14 -0.15", "15 -0.15", "16 0.36", "17 0.19", "18 0.14", "19 0.48", "2 -0.62", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.56", "4 -0.56", "5 0.49", "6 -0.14", "7 0.17", "8 -0.15", "9 -0.15" } }, { 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 { 2, 10, 0 } }, { 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 2 7 8 11 12 13 rings", "6 6 9 10 14 15 17 rings" } } }, count { heavy-atom 19, 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 2 } } }