60451502 -OEChem-04232406383D 43 45 0 0 0 0 0 0 0999 V2000 1.4550 2.7912 -0.8881 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7491 0.9184 0.9300 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -1.8680 -0.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 -1.1254 0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5814 -1.7435 -0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 1.0866 -0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 0.3772 -0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8147 0.4622 0.1803 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 0.2293 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 0.9539 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 -1.1565 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 0.0802 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4575 0.9301 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 1.2538 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 0.3345 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 2.2565 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -0.0559 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2319 1.3341 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 -1.0464 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5555 -1.8414 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6209 1.4611 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8408 -0.9193 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6509 0.2452 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6999 -1.1406 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7771 -0.5445 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 -3.2796 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1791 0.0068 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4578 2.0068 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 2.9155 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 2.2310 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0145 -2.0308 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6734 -2.9150 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 1.9035 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0634 2.4431 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3972 -1.8356 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6299 -1.6723 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1629 1.4091 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 -3.6824 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -3.7476 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 -3.5401 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9023 -0.7989 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3506 0.4566 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3202 0.7622 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 23 1 0 0 0 0 3 11 1 0 0 0 0 3 26 1 0 0 0 0 4 17 2 0 0 0 0 5 25 2 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 16 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 23 2 0 0 0 0 13 28 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 29 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 24 2 0 0 0 0 20 32 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 24 36 1 0 0 0 0 25 27 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 60451502 > 0.8 > 8 16 28 43 27 12 20 30 21 36 37 17 24 22 41 10 23 11 42 25 31 15 29 14 13 6 34 35 38 33 3 18 39 4 44 1 32 19 26 9 5 40 7 2 > 37 1 -0.08 10 0.17 11 0.08 12 0.09 13 -0.15 14 0.44 15 0.12 16 -0.11 17 0.54 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 0.57 26 0.28 27 0.06 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.57 5 -0.57 6 -0.49 7 -0.57 8 -0.55 9 0.05 > 7 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 1 7 10 14 16 rings 6 12 15 18 19 21 22 rings 6 9 11 13 20 23 24 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 25 > 039A6AAE00000008 > 83.0031 > 40.597 > 10 15 16702301277800472952 10162869 55 18341323488003458287 10165383 225 18200869678676618112 106641 1 18131064957492345256 10670039 82 14851874838571931983 10906281 52 18115889481015828484 11456790 92 18271821129367193225 11578080 2 13109864643097817755 11638347 137 15913334567854719164 11719270 70 18343022190007320886 12166972 35 18412828001548920657 12236239 1 18412547626600223905 12516196 113 18341892978986550440 12596602 18 17489872613992407362 13073987 5 18201441320409242321 13402501 40 18334576824499540810 13533116 47 18341615936173379145 1361 2 18411139108491115530 13685833 64 18408041801309265121 13835254 42 18058454210126869344 13885169 127 18335981987702023805 14170010 4 18410012143647927280 14251764 18 18412829092343356801 14251764 46 15791449331211884265 15183329 4 18335993007817627837 15419008 47 17168136845946483413 16120349 18 18340201994485667200 1768 124 18343301461581432230 17857418 61 18412545413800302101 21130935 74 18272091535142218042 21197605 99 18413671292939859238 21267235 1 18335143076575982940 21315759 40 14562529574488069369 22224240 67 18272925051836106320 23559900 14 18338513157156656673 23569943 247 17974289820124480770 249057 25 18271258183376656369 249057 3 18260548952710912471 3004659 81 18186802491174136416 3103668 31 17604420779115449245 335352 9 18260832621898823566 34797466 226 16917353640986986048 4073 2 17968382375949235290 4340502 62 15267062532311765764 5283156 175 18343023285977932825 59755656 215 17458341927616746195 59755656 520 17386000724468066115 6004065 56 18410012160859503648 6441014 3 17116640939144479022 99344 41 18412826872383594887 9962374 69 18336541737545587263 > 519.67 24.24 2.5 0.76 29.83 0.41 -0.03 6.47 3.61 -2.96 -0.73 -0.52 -0.09 0 > 1114.997 > 290.8 > 2 5 10 $$$$