PC-Compounds ::= { { id { id cid 18777429 }, 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 }, element { br, f, o, o, o, n, n, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 16, 9, 10, 11, 9, 11, 14, 10, 11, 15, 9, 10, 12, 13, 21, 16, 17, 22, 23, 24, 25, 26, 27, 18, 19, 28, 20, 29, 20, 30 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -59377, 10, -4 }, { -1703, 10, -3 }, { 21968, 10, -4 }, { -2966, 10, -4 }, { 43579, 10, -4 }, { 3294, 10, -3 }, { 20308, 10, -4 }, { 8796, 10, -4 }, { 21651, 10, -4 }, { 7883, 10, -4 }, { 33042, 10, -4 }, { -2601, 10, -4 }, { -16177, 10, -4 }, { 46057, 10, -4 }, { 20074, 10, -4 }, { -22857, 10, -4 }, { -22372, 10, -4 }, { -35735, 10, -4 }, { -3525, 10, -3 }, { -41931, 10, -4 }, { -2481, 10, -4 }, { 51545, 10, -4 }, { 45384, 10, -4 }, { 51609, 10, -4 }, { 23031, 10, -4 }, { 10199, 10, -4 }, { 27328, 10, -4 }, { -17292, 10, -4 }, { -40799, 10, -4 }, { -39937, 10, -4 } }, y { { 10189, 10, -4 }, { -8899, 10, -4 }, { -26029, 10, -4 }, { 14145, 10, -4 }, { 15097, 10, -4 }, { -5492, 10, -4 }, { 14792, 10, -4 }, { -6397, 10, -4 }, { -13762, 10, -4 }, { 8347, 10, -4 }, { 8647, 10, -4 }, { -13436, 10, -4 }, { -7793, 10, -4 }, { -11919, 10, -4 }, { 29323, 10, -4 }, { -5757, 10, -4 }, { -4471, 10, -4 }, { -399, 10, -4 }, { 889, 10, -4 }, { 2926, 10, -4 }, { -24283, 10, -4 }, { -9169, 10, -4 }, { -22805, 10, -4 }, { -8161, 10, -4 }, { 33765, 10, -4 }, { 33068, 10, -4 }, { 32361, 10, -4 }, { -5999, 10, -4 }, { 1125, 10, -4 }, { 3428, 10, -4 } }, z { { 2001, 10, -4 }, { -21633, 10, -4 }, { 2457, 10, -4 }, { 371, 10, -4 }, { -57, 10, -3 }, { 875, 10, -4 }, { -542, 10, -4 }, { 1409, 10, -4 }, { 164, 10, -3 }, { 358, 10, -4 }, { -149, 10, -4 }, { 2191, 10, -4 }, { 2102, 10, -4 }, { 1178, 10, -4 }, { -2036, 10, -4 }, { -9972, 10, -4 }, { 1415, 10, -3 }, { -9999, 10, -4 }, { 14121, 10, -4 }, { 2048, 10, -4 }, { 2989, 10, -4 }, { -7888, 10, -4 }, { 18, 10, -2 }, { 9833, 10, -4 }, { 7521, 10, -4 }, { -4843, 10, -4 }, { -9649, 10, -4 }, { 23641, 10, -4 }, { -19494, 10, -4 }, { 23595, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "011E855500000001" }, { 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 { 517951, 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 { 30447, 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 { "10411042 1 17905044751287387586", "11471102 20 18408885144155408952", "11640471 11 17917438669545368953", "12236239 1 17989486312455308339", "13140716 1 18264204888928931266", "13583140 156 18339651147997304587", "14790565 3 17974581491828344076", "15196674 1 18409450318627693530", "15219456 202 18040435516079586115", "15342168 16 18116439317722049525", "15653759 3 16950280732340264955", "16945 1 18408882958180715530", "1813 80 17913502233472422470", "18186145 218 18113892775661514362", "18785283 64 17823993418041935565", "19049666 15 17532079502033100531", "19784866 34 18338233890125042488", "19862831 5 17346600802589741793", "200 152 18201434761804036891", "20645476 183 17989201586304607527", "20645477 70 18411136909504296150", "21033648 29 17458051661000548221", "21267235 1 18339086982214989602", "23175994 123 18188496769862370079", "23402539 116 15626213590572468529", "23402655 69 18343300383570611613", "23557571 272 16298669382602193287", "23559900 14 18335421270366270514", "25 1 18335135427244250162", "2748010 2 18122055412963706558", "2838139 119 18267296548671918389", "335352 9 18409450267631625950", "34934 24 18272367607102583824", "4409770 3 15175339816418813079", "474 4 18339079401259991768", "5104073 3 18335699485304665410", "77492 1 17918273147436894275", "8272917 22 18340772537824872543", "84936 182 17842552117878328120", "9971528 1 18273494555524525346", "9981440 41 17193454423429892864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38269, 10, -2 }, { 989, 10, -2 }, { 212, 10, -2 }, { 11, 10, -1 }, { 543, 10, -2 }, { 83, 10, -2 }, { 23, 10, -2 }, { 198, 10, -2 }, { -64, 10, -2 }, { -253, 10, -2 }, { 3, 10, -2 }, { 119, 10, -2 }, { -25, 10, -2 }, { -31, 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 { 810952, 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 { 2193, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "24", "1 -0.11", "10 0.62", "11 0.69", "12 -0.18", "13 0.03", "14 0.3", "15 0.3", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.11", "21 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.42", "8 0.03", "9 0.62" } }, { 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 { 14, 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 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 13 16 17 18 19 20 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 20, 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 } } }