60193989 -OEChem-05092411593D 63 68 0 1 0 0 0 0 0999 V2000 4.8485 -3.2497 -0.0388 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 -1.9086 -1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 1.0704 2.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 5.7883 -0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -1.3939 -0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 -1.5326 0.7249 N 0 0 2 0 0 0 0 0 0 0 0 0 1.8236 2.1875 0.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 -1.4179 -1.8505 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 -0.8832 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -1.0601 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8151 -1.4027 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 -1.8061 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 0.5879 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -0.1433 1.0141 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6283 0.8450 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3581 -1.6304 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 1.7986 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4548 -1.5181 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 2.7940 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 -1.9105 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7326 -2.8849 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7618 -1.0817 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -0.0150 2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2164 -3.1553 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5500 -2.3709 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 2.1752 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 4.1410 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 -2.0923 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 3.5191 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 4.4859 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 -2.8271 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 -1.8403 -1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 6.7314 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -0.1638 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -1.8924 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 -2.4081 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 -0.7277 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -1.6901 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 -2.8621 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 0.0990 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1931 -0.7777 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 2.6677 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 -1.1803 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 -2.8697 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 -2.8839 2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1330 -3.6790 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6361 -0.5403 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3108 -0.4203 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -0.9109 2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 0.1515 3.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7980 -2.7733 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4323 -4.2225 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2059 -2.9103 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6236 -2.1891 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 1.4419 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 4.8449 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9542 3.8030 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1978 1.1354 3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2092 -3.3034 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6582 -1.3907 -2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 6.7961 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6076 6.5280 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 7.7144 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 58 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 42 1 0 0 0 0 8 28 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 40 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 60193989 > 1 > 1 4 31 20 10 13 22 11 21 27 18 23 5 6 16 19 9 30 17 32 25 26 24 28 7 3 15 14 29 8 2 12 > 35 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 16 0.57 18 0.06 19 -0.15 2 -0.57 20 0.45 23 0.28 26 -0.15 27 -0.15 28 0.2 29 -0.15 3 -0.68 30 0.08 31 -0.11 32 0.08 33 0.28 4 -0.36 42 0.27 5 -0.51 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.81 60 0.15 7 0.03 8 -0.57 9 0.16 > 8.2 > 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 28 31 32 rings 5 18 21 22 24 25 rings 5 7 13 15 17 19 rings 6 17 19 26 27 29 30 rings 6 6 9 12 13 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CC500000001 > 80.2554 > 71.228 > 10169797 241 17319025214312113011 10258939 38 18412536597129872978 10411042 1 18410296908517163895 10815517 723 18199479757944121761 11297750 10 18272365339997882618 11331351 85 18130787889046598281 11386260 185 18339065104410824117 11991303 11 17756992203154658941 12422481 6 17846777403956901959 12788726 201 18188773821107571547 12988421 55 16266811196981568042 13009979 54 18059871575235591955 13540713 4 18057585609014822832 13590594 115 18337405867859741057 13617811 41 18337677541868957132 13673619 4 17917720080456824830 13690498 29 18271530784750155334 13785724 45 18411142467692844595 14068700 675 18261401026877832406 14114206 34 17676777478637650769 14556957 393 18117870774956568342 14918310 93 17774459264470521364 15081414 286 18266455584825387597 15198563 99 18338806597938381557 15420108 30 17333632277741827824 15444296 8 18342179921308729039 15664445 248 18194971970275283436 15775530 1 18057862694360915992 15876981 60 18189351095024364655 16087824 20 18121504558324824377 16090146 7 16758601444948296330 1813 80 18413388756399195258 18365409 1 18047478816101452053 19301676 85 16181029047049593190 19319366 153 16683435517957359108 1979834 28 18127402578105822147 20739085 24 18122331639021390177 21049683 271 18272380810475707882 21365058 113 18338529632993894279 21639891 77 17985824835893229866 22182313 1 18129642124836825386 23559900 14 18265336290985000091 24180151 214 17241058660265523946 24180151 248 18342182185252644564 24771750 20 17395588645275096340 255183 451 18342182223680815535 3103668 31 18263079908488449197 3388396 114 17973761161938608620 4144715 1 18189057676461430899 4394409 98 17395036665391193476 5969126 39 18340770347555166598 6058803 2 17754184085656327162 6700243 42 17769690557913127814 70251023 43 18410018740680939802 9658208 31 17908690740413447952 > 645.44 12.46 7.51 1.6 2.76 17.05 -0.53 -21.44 3.15 3.64 2.2 -1.94 -0.48 2.38 > 1403.221 > 358.6 > 2 5 10 $$$$