PC-Compounds ::= { { id { id cid 57398407 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { br, o, n, n, n, n, c, c, c, c, c, c, c, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29 }, aid2 { 28, 23, 24, 7, 13, 41, 13, 15, 20, 17, 18, 19, 14, 15, 8, 9, 30, 10, 31, 32, 11, 33, 34, 12, 35, 36, 12, 37, 38, 39, 40, 14, 16, 27, 21, 22, 23, 42, 43, 24, 44, 45, 25, 26, 28, 46, 25, 51, 26, 52, 47, 48, 49, 50, 53, 54, 29, 55, 29, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -72453, 10, -4 }, { 7328, 10, -3 }, { -17871, 10, -4 }, { -3155, 10, -3 }, { 45695, 10, -4 }, { -16339, 10, -4 }, { -6833, 10, -4 }, { -5129, 10, -4 }, { -9124, 10, -4 }, { -16373, 10, -4 }, { -2036, 10, -3 }, { -18207, 10, -4 }, { -19275, 10, -4 }, { -10129, 10, 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-4 }, { 34823, 10, -4 }, { 46402, 10, -4 }, { -2116, 10, -4 }, { -11874, 10, -4 }, { -21216, 10, -4 }, { -10216, 10, -4 }, { -13707, 10, -4 }, { 7923, 10, -4 }, { -6998, 10, -4 }, { -2741, 10, -4 }, { -5986, 10, -4 }, { -12838, 10, -4 }, { -13815, 10, -4 }, { 6656, 10, -4 }, { -4377, 10, -4 }, { -11228, 10, -4 }, { -29462, 10, -4 }, { -10553, 10, -4 }, { -24395, 10, -4 }, { 14173, 10, -4 }, { 36203, 10, -4 }, { 27452, 10, -4 }, { 16163, 10, -4 }, { 29102, 10, -4 }, { 37227, 10, -4 }, { 50012, 10, -4 }, { 3868, 10, -3 }, { 30025, 10, -4 }, { 52111, 10, -4 }, { 53257, 10, -4 }, { 16074, 10, -4 }, { -9557, 10, -4 }, { -24033, 10, -4 }, { 13055, 10, -4 }, { 14038, 10, -4 }, { 7619, 10, -4 }, { -19027, 10, -4 }, { -19037, 10, -4 }, { 16597, 10, -4 }, { 1568, 10, -4 }, { -3969, 10, -4 }, { -16113, 10, -4 }, { -1208, 10, -4 }, { -13224, 10, -4 }, { -39767, 10, -4 }, { -30708, 10, -4 } }, z { { -3717, 10, -4 }, { -1764, 10, -4 }, { -6511, 10, -4 }, { -129, 10, -3 }, { 47, 10, -3 }, { 3814, 10, -4 }, { -2339, 10, -4 }, { -12139, 10, -4 }, { 1197, 10, -3 }, { -11097, 10, -4 }, { 12921, 10, -4 }, { 3227, 10, -4 }, { -2649, 10, -4 }, { 539, 10, -4 }, { 2664, 10, -4 }, { 522, 10, -4 }, { -8296, 10, -4 }, { 3475, 10, -4 }, { 483, 10, -4 }, { -328, 10, -3 }, { 1209, 10, -3 }, { -11065, 10, -4 }, { -3187, 10, -4 }, { 7963, 10, -4 }, { 12072, 10, -4 }, { -11085, 10, -4 }, { 4719, 10, -4 }, { -133, 10, -3 }, { 282, 10, -3 }, { -2827, 10, -4 }, { -10074, 10, -4 }, { -2244, 10, -3 }, { 18737, 10, -4 }, { 15617, 10, -4 }, { -14761, 10, -4 }, { -176, 10, -2 }, { 23165, 10, -4 }, { 10823, 10, -4 }, { 6283, 10, -4 }, { 3712, 10, -4 }, { -9851, 10, -4 }, { -18449, 10, -4 }, { -8649, 10, -4 }, { 11314, 10, -4 }, { -5617, 10, -4 }, { -6342, 10, -4 }, { 6432, 10, -4 }, { -10315, 10, -4 }, { 9078, 10, -4 }, { 17649, 10, -4 }, { 21228, 10, -4 }, { -20173, 10, -4 }, { 21224, 10, -4 }, { -20321, 10, -4 }, { 7804, 10, -4 }, { 4396, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BD48700000001" }, { 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 { 817444, 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 { 55938, 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 { "10050765 1 18123190104690326630", "10411042 1 18337956821948671547", "10930396 42 18196064820571859586", "10940486 97 17914614110216013855", "11101153 10 18336274543662891844", "11578080 2 13684647567112808979", "11646440 116 18335993042594188795", "12107698 1 18408321099491826756", "12166972 35 17458345286175657590", "12236239 1 17312819398527166306", "12516196 113 18410855507805890407", "12741549 16 17418091014072912187", "12788726 201 18261387811057604339", "13383665 225 18266765535730846172", "13782708 43 17917996057886005222", "140371 6 18336841839500321671", "14068700 675 18187082888277365732", "14068700 686 18342746169976835854", "14118638 360 18336265657607346298", "14347332 77 18336821992736443818", "14713325 29 18270966726415076696", "14955137 171 18268431424521644179", "15131766 46 15695718264460449776", "15198563 99 18337107869864911485", "15276724 80 18340769247494444512", "15419008 47 18201716276158536592", "15775530 1 17697889064037776231", "15849732 13 18060135479611981223", "16087824 20 18337108948840575413", "16090146 7 17023482884304082010", "16994733 274 14851871535789547693", "17980427 23 17560255699408614729", "18336668 15 18186806889985642869", "18681886 176 18269264824688017539", "20238998 120 18341049700791886393", "20600515 1 18339658835683075615", "20642791 13 18271252616839882637", 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software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57696, 10, -2 }, { 157, 10, -1 }, { 447, 10, -2 }, { 111, 10, -2 }, { 1534, 10, -2 }, { 676, 10, -2 }, { 4, 10, -2 }, { -935, 10, -2 }, { -62, 10, -2 }, { -544, 10, -2 }, { 4, 10, -2 }, { 25, 10, -2 }, { 47, 10, -2 }, { 83, 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 { 1239404, 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 { 326, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 29, 39, 18, 30, 13, 34, 16, 27, 2, 10, 38, 17, 15, 14, 35, 36, 23, 24, 31, 32, 21, 22, 20, 9, 19, 25, 11, 12, 7, 4, 26, 28, 37, 5, 3, 6, 33 } } } } }, 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 { "32", "1 -0.11", "13 -0.07", "14 0.17", "15 0.14", "16 0.05", "17 0.37", "18 0.37", "19 0.1", "2 -0.56", "20 -0.18", "21 -0.15", "22 -0.15", "23 0.28", "24 0.28", "25 -0.15", "26 -0.15", "27 -0.11", "28 0.11", "29 -0.15", "3 -0.85", "4 0.33", "41 0.4", "46 0.15", "5 -0.84", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 0.37" } }, { 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 { 64, 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 { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 5 cation", "3 4 6 15 cation", "5 4 6 13 14 15 rings", "6 16 19 21 22 25 26 rings", "6 2 5 17 18 23 24 rings", "6 4 15 20 27 28 29 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 29, 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 } } }