PC-Compounds ::= { { id { id cid 68723970 }, 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 }, element { f, f, f, o, 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, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 10, 10, 31, 22, 29, 23, 30, 13, 14, 15, 15, 16, 15, 17, 16, 21, 40, 11, 12, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 18, 18, 20, 19, 22, 41, 23, 42, 24, 43, 44, 23, 25, 26, 27, 45, 28, 46, 31, 47, 31, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -58392, 10, -4 }, { -62767, 10, -4 }, { 72107, 10, -4 }, { 22425, 10, -4 }, { -3168, 10, -4 }, { -31087, 10, -4 }, { -7853, 10, -4 }, { -21986, 10, -4 }, { 15576, 10, -4 }, { -5418, 10, -3 }, { -40174, 10, -4 }, { -54677, 10, -4 }, { -30022, 10, -4 }, { -44432, 10, -4 }, { -19753, 10, -4 }, { 2786, 10, -4 }, { -11144, 10, -4 }, { 1849, 10, -4 }, { 13113, 10, -4 }, { -12485, 10, -4 }, { 17352, 10, -4 }, { 11481, 10, -4 }, { -1333, 10, -4 }, { 31968, 10, -4 }, { 38253, 10, -4 }, { 39243, 10, -4 }, { 51811, 10, -4 }, { 52802, 10, -4 }, { 27832, 10, -4 }, { -4231, 10, -4 }, { 59086, 10, -4 }, { -37411, 10, -4 }, { -39984, 10, -4 }, { -64719, 10, -4 }, { -52808, 10, -4 }, { -20119, 10, -4 }, { -31705, 10, -4 }, { -47317, 10, -4 }, { -44611, 10, -4 }, { 2298, 10, -3 }, { 2326, 10, -3 }, { -22444, 10, -4 }, { 12909, 10, -4 }, { 12226, 10, -4 }, { 32698, 10, -4 }, { 34466, 10, -4 }, { 56709, 10, -4 }, { 58472, 10, -4 }, { 36457, 10, -4 }, { 20425, 10, -4 }, { 31165, 10, -4 }, { -56, 10, -2 }, { 4902, 10, -4 }, { -12886, 10, -4 } }, y { { -25523, 10, -4 }, { -35158, 10, -4 }, { -32673, 10, -4 }, { 44837, 10, -4 }, { 55643, 10, -4 }, { -9607, 10, -4 }, { -761, 10, -3 }, { 11907, 10, -4 }, { -547, 10, -3 }, { -26676, 10, -4 }, { -32505, 10, -4 }, { -13102, 10, -4 }, { -2282, 10, -3 }, { -3485, 10, -4 }, { -1391, 10, -4 }, { 636, 10, -4 }, { 19854, 10, -4 }, { 14524, 10, -4 }, { 22931, 10, -4 }, { 33716, 10, -4 }, { -19623, 10, -4 }, { 36747, 10, -4 }, { 42143, 10, -4 }, { -23107, 10, -4 }, { -24909, 10, -4 }, { -24538, 10, -4 }, { -28142, 10, -4 }, { -27772, 10, -4 }, { 48837, 10, -4 }, { 61912, 10, -4 }, { -29575, 10, -4 }, { -34873, 10, -4 }, { -4194, 10, -3 }, { -8829, 10, -4 }, { -14328, 10, -4 }, { -27328, 10, -4 }, { -21777, 10, -4 }, { -721, 10, -4 }, { 563, 10, -3 }, { -73, 10, -4 }, { 19067, 10, -4 }, { 38119, 10, -4 }, { -24003, 10, -4 }, { -24268, 10, -4 }, { -23802, 10, -4 }, { -2314, 10, -3 }, { -2954, 10, -3 }, { -28881, 10, -4 }, { 55291, 10, -4 }, { 54475, 10, -4 }, { 401, 10, -2 }, { 72648, 10, -4 }, { 6036, 10, -3 }, { 58036, 10, -4 } }, z { { 12286, 10, -4 }, { -672, 10, -3 }, { 1526, 10, -4 }, { 305, 10, -4 }, { 48, 10, -4 }, { -117, 10, -3 }, { -773, 10, -4 }, { -755, 10, -4 }, { -388, 10, -4 }, { -559, 10, -4 }, { -821, 10, -4 }, { -7313, 10, -4 }, { 5203, 10, -4 }, { -1318, 10, -4 }, { -88, 10, -3 }, { -513, 10, -4 }, { -496, 10, -4 }, { -362, 10, -4 }, { -91, 10, -4 }, { -35, 10, -3 }, { -53, 10, -3 }, { 5, 10, -3 }, { -8, 10, -3 }, { 21, 10, -4 }, { 12343, 10, -4 }, { -11794, 10, -4 }, { 1285, 10, -3 }, { -11288, 10, -4 }, { -12278, 10, -4 }, { 12815, 10, -4 }, { 1034, 10, -4 }, { -1117, 10, -3 }, { 4748, 10, -4 }, { -6322, 10, -4 }, { -18054, 10, -4 }, { 3879, 10, -4 }, { 15995, 10, -4 }, { 8898, 10, -4 }, { -7414, 10, -4 }, { -4744, 10, -4 }, { 159, 10, -4 }, { -458, 10, -4 }, { -9561, 10, -4 }, { 7994, 10, -4 }, { 21618, 10, -4 }, { -21455, 10, -4 }, { 22441, 10, -4 }, { -20484, 10, -4 }, { -10403, 10, -4 }, { -18037, 10, -4 }, { -17967, 10, -4 }, { 11255, 10, -4 }, { 18644, 10, -4 }, { 18281, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0418A50200000001" }, { 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 { 1210496, 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 { 40633, 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 18266177413528158983", "10074138 170 17761472717269497152", "10319688 45 18339642222649068411", "10411042 1 18410855451649588167", "10622 236 17628056104562930239", "1100329 8 18337955559339225281", "11014199 57 18338800001380316784", "11056379 131 18123193394439973270", "11062273 19 18411417353646586789", "11488393 25 18191310579047366081", "11763715 3 18191609483486861998", "12107183 9 18341908364139426675", "12342043 65 17487904406849590838", "12788726 201 18116994373320158027", "13540713 4 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18338507655936449003", "23929065 36 18194103137172362282", "249057 25 17823429189465159414", "249999 5 18194963178123319834", "255183 313 17766013696329885473", "255183 451 18343023319420267583", "3418910 222 18408606938645953076", "3504750 166 17466776084162626242", "3627633 1 18339640023478470477", "4280585 95 18337947900689681059", "4409770 3 18045778980099511565", "469060 322 18268723714004941434", "5385378 56 18050577532199827489", "6058803 2 17842002375946250095", "6669772 16 17908715273424775124", "6673363 416 18340498799107285046", "6697151 62 18266433539270311343", "6700243 42 17842868558832363310", "77188 2 18411417336556283853", "7808743 9 17761491388478522634" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58448, 10, -2 }, { 1303, 10, -2 }, { 919, 10, -2 }, { 98, 10, -2 }, { 562, 10, -2 }, { 1667, 10, -2 }, { 7, 10, -2 }, { -266, 10, -1 }, { -17, 10, -2 }, { -14, 10, -2 }, { 7, 10, -1 }, { 67, 10, -2 }, { -6, 10, -2 }, { -101, 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 { 1270382, 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 { 3203, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 2, 13, 11, 15, 26, 12, 16, 18, 4, 23, 6, 7, 19, 17, 8, 22, 9, 24, 5, 20, 3, 21, 14, 27, 25 } } } } }, 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 { "35", "1 -0.34", "10 0.68", "13 0.37", "14 0.37", "15 0.72", "16 0.41", "17 0.31", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.51", "22 0.08", "23 0.08", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.19", "30 0.28", "31 0.19", "4 -0.36", "40 0.4", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "6 -0.84", "7 -0.62", "8 -0.62", "9 -0.87" } }, { 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 { 72, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 9 donor", "4 6 7 8 15 cation", "6 17 18 19 20 22 23 rings", "6 24 25 26 27 28 31 rings", "6 6 10 11 12 13 14 rings", "6 7 8 15 16 17 18 rings" } } }, count { heavy-atom 31, 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 3 } } }