PC-Compounds ::= { { id { id cid 70972152 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17 }, aid2 { 8, 8, 10, 22, 4, 13, 6, 7, 7, 8, 9, 11, 12, 18, 13, 21, 16, 19, 20, 14, 23, 15, 24, 25, 17, 26, 17, 27, 28, 29, 30, 31 }, order { double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 37386, 10, -4 }, { 28681, 10, -4 }, { -9632, 10, -4 }, { -8727, 10, -4 }, { 1496, 10, -3 }, { -21358, 10, -4 }, { 3202, 10, -4 }, { 27758, 10, -4 }, { 14437, 10, -4 }, { 40764, 10, -4 }, { -23628, 10, -4 }, { -31262, 10, -4 }, { 2005, 10, -4 }, { -35804, 10, -4 }, { -43437, 10, -4 }, { 50361, 10, -4 }, { -45708, 10, -4 }, { 3103, 10, -4 }, { 37859, 10, -4 }, { 45518, 10, -4 }, { 23367, 10, -4 }, { 20819, 10, -4 }, { -1606, 10, -3 }, { -29664, 10, -4 }, { 1053, 10, -4 }, { -37578, 10, -4 }, { -51148, 10, -4 }, { 53459, 10, -4 }, { 45709, 10, -4 }, { 59335, 10, -4 }, { -55189, 10, -4 } }, y { { 8457, 10, -4 }, { -1229, 10, -3 }, { 19766, 10, -4 }, { 6825, 10, -4 }, { 7772, 10, -4 }, { -179, 10, -4 }, { 421, 10, -4 }, { 1559, 10, -4 }, { 21113, 10, -4 }, { -19868, 10, -4 }, { -11464, 10, -4 }, { 4352, 10, -4 }, { 26591, 10, -4 }, { -1822, 10, -3 }, { -2402, 10, -4 }, { -18743, 10, -4 }, { -13689, 10, -4 }, { -9904, 10, -4 }, { -30302, 10, -4 }, { -1618, 10, -3 }, { 27196, 10, -4 }, { -17455, 10, -4 }, { -15131, 10, -4 }, { 13108, 10, -4 }, { 36952, 10, -4 }, { -27, 10, -1 }, { 1119, 10, -4 }, { -837, 10, -3 }, { -22313, 10, -4 }, { -24726, 10, -4 }, { -18947, 10, -4 } }, z { { -7516, 10, -4 }, { -1906, 10, -4 }, { 5023, 10, -4 }, { 1216, 10, -4 }, { -701, 10, -4 }, { 346, 10, -4 }, { -1728, 10, -4 }, { -3715, 10, -4 }, { 3183, 10, -4 }, { -4247, 10, -4 }, { 8225, 10, -4 }, { -8366, 10, -4 }, { 5909, 10, -4 }, { 7389, 10, -4 }, { -9203, 10, -4 }, { 7418, 10, -4 }, { -1325, 10, -4 }, { -5069, 10, -4 }, { -5814, 10, -4 }, { -13396, 10, -4 }, { 4143, 10, -4 }, { 1888, 10, -4 }, { 15121, 10, -4 }, { -14614, 10, -4 }, { 8985, 10, -4 }, { 1353, 10, -3 }, { -15992, 10, -4 }, { 905, 10, -3 }, { 16668, 10, -4 }, { 5565, 10, -4 }, { -1976, 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 "043AF2F800000001" }, { 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 { 450604, 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 { 25372, 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 { "11543360 7 17096096899169102956", "11796584 16 17821718451153407531", "12032990 46 18411420635175342317", "122479 349 10015576207934536236", "12363563 72 18341621394955389230", "12403259 118 10591764229640681414", "12553582 1 18270981084327535142", "12892183 10 13254800139730517317", "13134695 92 18201151156740416349", "13140716 1 18200880560963359104", "13296908 3 18338796840104856993", "13544592 145 18259977193916632831", "13544653 18 18410859866901770676", "13955234 65 17910396413713319009", "14252887 29 17632026316189561652", "14866123 147 17980767039133670009", "15352361 1 18411418380328535602", "18186145 218 17967522502617721133", "18222031 100 17703792534944953884", "193927 3 18341342093559411958", "200 152 18410571764869805958", "20281475 54 18410300219715195209", "20374829 77 18334289842715445079", "20645477 70 18339075012098781855", "20671657 53 18412549829259089737", "20832881 197 18411138035318114153", "21250096 35 18412261727079243618", "21501925 9 18340483383783869858", "221490 88 18263650738957557603", "23114952 82 18041842955530665285", "23402539 116 18270112409800787158", "23403322 49 18408603647662060023", "23526113 38 18041564748928601648", "23559900 14 18334850636837902920", "27216 239 10591753286422564319", "3004659 81 18186519887032496614", "3421961 26 18341893043041554648", "4921388 177 16226058820320516475", "5104073 3 18343303656161677080", "633830 44 13767932312145444198", "76465 3 18271517689178448823", "9709674 26 18116995687970306435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33402, 10, -2 }, { 949, 10, -2 }, { 254, 10, -2 }, { 9, 10, -1 }, { 234, 10, -2 }, { 68, 10, -2 }, { 0, 10, 0 }, { -772, 10, -2 }, { -91, 10, -2 }, { 145, 10, -2 }, { 62, 10, -2 }, { -24, 10, -2 }, { -7, 10, -2 }, { 19, 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 { 713599, 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 { 185, 10, 0 } } } } }, 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, 10, 11, 16, 3, 8, 17, 5, 2, 4, 15, 6, 13, 12, 9, 7, 14 } } } } }, 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 { "24", "1 -0.57", "10 0.3", "11 -0.15", "12 -0.15", "13 0.16", "14 -0.15", "15 -0.15", "17 -0.15", "18 0.15", "2 -0.73", "21 0.15", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.62", "31 0.15", "4 0.31", "5 0.09", "7 -0.15", "8 0.54", "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 { 4, 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 1 acceptor", "1 2 donor", "1 3 acceptor", "6 3 4 5 7 9 13 rings", "6 6 11 12 14 15 17 rings" } } }, count { heavy-atom 17, 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 } } }