42427882 -OEChem-04202410233D 65 69 0 1 0 0 0 0 0999 V2000 0.9516 -4.1341 3.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 2.7057 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -2.5733 -0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 3.2458 0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 -0.4206 -3.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 1.7633 2.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -2.1938 1.2232 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5256 -0.8303 0.5978 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2994 -2.1811 2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 -2.8083 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8152 -0.3492 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 -3.6042 3.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 -4.1988 1.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -0.7196 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 0.9949 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 -1.2669 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 1.3702 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -0.8747 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 2.1769 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 0.4752 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 0.0670 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -1.4058 -1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 3.1829 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 -1.7860 -1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 0.1678 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 -1.3051 -2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6514 0.8955 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 2.3483 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 -0.5183 -2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 4.6198 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1323 -1.3674 -1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5194 -0.0331 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 3.5016 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6828 0.4001 -3.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 4.6558 2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 -2.8293 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -0.2198 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 -1.7876 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -1.5287 3.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -2.1563 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -2.9060 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 -4.2581 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 -3.6142 4.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -4.8660 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -4.6435 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 0.5737 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 -2.0379 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 -2.8345 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 0.7890 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 -1.8442 -3.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 1.9315 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 -3.1619 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 5.1820 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 5.0062 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 4.8143 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8126 -2.0857 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4990 0.2821 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.6166 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 3.7661 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3486 0.3644 -3.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2485 0.0100 -2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 1.4474 -2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 5.5402 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 4.4089 2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 4.9104 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 52 1 0 0 0 0 4 28 1 0 0 0 0 4 33 1 0 0 0 0 5 29 1 0 0 0 0 5 34 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 23 2 0 0 0 0 19 28 1 0 0 0 0 20 27 2 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 32 1 0 0 0 0 27 51 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M CHG 1 7 1 M END > 42427882 > 1 > 1 7 8 3 2 6 5 4 > 41 1 -0.56 10 0.5 11 -0.14 12 0.28 13 0.28 14 -0.14 16 0.08 17 0.14 19 -0.09 2 -0.28 21 -0.15 22 -0.15 23 -0.04 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.81 29 0.08 3 -0.53 30 0.18 31 -0.15 32 -0.15 33 0.28 34 0.28 36 0.45 4 -0.43 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.45 56 0.15 57 0.15 6 -0.57 7 -0.96 8 0.79 9 0.5 > 8.2 > 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 5 2 15 17 19 23 rings 6 1 7 9 10 12 13 rings 6 11 15 16 17 18 20 rings 6 14 21 22 25 26 29 rings 6 18 20 24 27 31 32 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 028765EA00000001 > 111.5099 > 61.036 > 10032420 55 18409166580662595972 10305334 12 17833793400056558706 107951 10 17831276652057840816 10906281 52 17906729555256693409 10940486 97 17188411564773018087 11297750 10 17397289577126335122 11763715 3 17979059497112108115 12160290 23 16521934139501740242 12293681 160 18334582368632322631 12788726 201 18269837502493664893 13009979 54 17687452473770710251 133893 2 17056712466309665044 14068700 675 17901932064260738754 14114211 68 17967823721401180559 14400156 260 18197779891635363081 15324884 4 17191230146173159368 15420108 30 16392693836716676742 15475509 8 17775293708297862757 15484559 13 17331360648390872869 15775530 1 17616268312655259566 15842332 3 17902513688372558519 15876981 60 17762875703118889010 17909252 39 17703515492549020740 19319366 153 17828509992918221921 20028762 73 16763083621146315063 20642791 35 18272367556143556477 20691752 17 18261667160126028545 20775438 99 17557964410916992375 20905425 154 18056168380785585745 21033650 10 17836406729058882836 21133665 82 18053640746126799512 229495 10 17318179316102176477 23419403 2 17764907913843985714 23559900 14 17917706898906535037 376196 1 17624387059502583561 4409770 3 17679890346438294682 46194498 28 17916576678552269117 469060 322 17318215814501720513 484985 159 15192784912237747182 57527585 103 17902247928443749210 59755656 520 17608130569869686782 6669772 16 18121195813613424824 6823239 73 17632287926509940093 70251023 43 17988933279270066039 > 680.09 8.28 5.79 3.39 3.25 3.36 0.03 0.51 10.18 -2.25 -6.76 -3.81 -2.92 0.29 > 1496.731 > 368.1 > 2 5 10 $$$$