PC-Compounds ::= { { id { id cid 71378498 }, 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 { f, o, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 7, 11, 4, 5, 9, 6, 8, 7, 11, 7, 20, 10, 21, 12, 22, 12, 14, 13, 23, 15, 16, 24, 25, 26, 17, 27, 18, 28, 19, 29, 19, 30, 31 }, order { single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 { { 7615, 10, -4 }, { 9202, 10, -4 }, { -14078, 10, -4 }, { -22529, 10, -4 }, { -1751, 10, -4 }, { -15427, 10, -4 }, { -2324, 10, -4 }, { -35902, 10, -4 }, { -18115, 10, -4 }, { -39952, 10, -4 }, { 9607, 10, -4 }, { -30718, 10, -4 }, { 22639, 10, -4 }, { -53852, 10, -4 }, { 33292, 10, -4 }, { 24051, 10, -4 }, { 45359, 10, -4 }, { 36115, 10, -4 }, { 46769, 10, -4 }, { -19244, 10, -4 }, { -42678, 10, -4 }, { -10928, 10, -4 }, { -34161, 10, -4 }, { -53663, 10, -4 }, { -60082, 10, -4 }, { -58729, 10, -4 }, { 32474, 10, -4 }, { 15994, 10, -4 }, { 53655, 10, -4 }, { 37203, 10, -4 }, { 56159, 10, -4 } }, y { { -26303, 10, -4 }, { 11311, 10, -4 }, { 1033, 10, -4 }, { -9556, 10, -4 }, { -4066, 10, -4 }, { -21281, 10, -4 }, { -17804, 10, -4 }, { -6425, 10, -4 }, { 1436, 10, -3 }, { 6456, 10, -4 }, { 3789, 10, -4 }, { 17286, 10, -4 }, { 3614, 10, -4 }, { 10436, 10, -4 }, { 1153, 10, -3 }, { -4455, 10, -4 }, { 11376, 10, -4 }, { -4609, 10, -4 }, { 3306, 10, -4 }, { -31256, 10, -4 }, { -14537, 10, -4 }, { 22058, 10, -4 }, { 27555, 10, -4 }, { 16848, 10, -4 }, { 1734, 10, -4 }, { 15911, 10, -4 }, { 17913, 10, -4 }, { -10599, 10, -4 }, { 17541, 10, -4 }, { -1085, 10, -3 }, { 3195, 10, -4 } }, z { { -7249, 10, -4 }, { -19496, 10, -4 }, { -2301, 10, -4 }, { 801, 10, -4 }, { -5691, 10, -4 }, { -665, 10, -4 }, { -4758, 10, -4 }, { 4611, 10, -4 }, { -183, 10, -3 }, { 5108, 10, -4 }, { -9509, 10, -4 }, { 1761, 10, -4 }, { -1967, 10, -4 }, { 9027, 10, -4 }, { -6257, 10, -4 }, { 9322, 10, -4 }, { 741, 10, -4 }, { 16321, 10, -4 }, { 1203, 10, -3 }, { 1025, 10, -4 }, { 7077, 10, -4 }, { -4353, 10, -4 }, { 2241, 10, -4 }, { 17906, 10, -4 }, { 11361, 10, -4 }, { 89, 10, -3 }, { -15012, 10, -4 }, { 13183, 10, -4 }, { -2595, 10, -4 }, { 25144, 10, -4 }, { 17487, 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 "0441264200000001" }, { 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 { 525723, 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 { 25472, 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 { "11132069 177 18411989048601509717", "11543360 7 14333124170065707549", "11725454 13 17131823261865851436", "12236239 1 18113900493939213392", "12251169 10 18259701203133156564", "12403259 415 18268718212262292733", "12403814 3 18040991848000289157", "12596602 18 17967254234022166945", "12633257 1 18343013415373285008", "12670546 177 11384115249693674912", "12670546 56 18335692897025292488", "12788726 201 17758407644013914522", "12839892 36 18409449215386153147", "12892183 10 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59 18113897143664139220", "23382010 3 12895058639746988526", "23402539 116 18271517685004456645", "23402655 69 12319743587492520704", "23557571 272 17560529515984097127", "23559900 14 18131083627630629388", "23622692 88 18040716969576088196", "2748010 2 18046916970149070231", "2838139 119 16702294624901504433", "350125 39 18053676780146998541", "4072396 5 18334012762102013025", "474 4 14261345890688629728", "495365 180 17275103895353187990", "5104073 3 18189607406062033592", "58807428 26 18334297539618846651", "633830 44 17775844618677263700", "7097593 13 18114451297809673978", "7364860 26 18056770827485283119", "77492 1 18041277785273648278", "7808743 9 18198621228103876200", "90316 7 17894347748557332717", "9862522 239 18263067860587894373" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37289, 10, -2 }, { 938, 10, -2 }, { 196, 10, -2 }, { 122, 10, -2 }, { 27, 10, -2 }, { 9, 10, -1 }, { 0, 10, 0 }, { -412, 10, -2 }, { 434, 10, -2 }, { 84, 10, -2 }, { -35, 10, -2 }, { -89, 10, -2 }, { -11, 10, -2 }, { -65, 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 { 827486, 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 { 2016, 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, 3, 2, 4 } } } } }, 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 { "28", "1 -0.14", "10 -0.14", "11 0.57", "12 -0.15", "13 0.09", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "4 -0.2", "5 -0.24", "6 -0.15", "7 0.14", "8 -0.11", "9 -0.18" } }, { 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 cation", "5 3 4 5 6 7 rings", "6 13 15 16 17 18 19 rings", "6 3 4 8 9 10 12 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 } } }