299674 -OEChem-05082402423D 57 61 0 1 0 0 0 0 0999 V2000 -1.2242 4.7018 0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 1.2849 -1.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 4.7739 1.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 -2.1177 1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 -3.3600 2.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 -2.5101 -0.8025 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 0.3605 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 -1.9792 -1.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 -0.7562 -2.8267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 2.4011 -0.0235 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0979 2.7775 0.5301 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2740 1.1659 -0.9355 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6380 1.8150 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6861 3.7204 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 -0.0878 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 4.1732 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 0.7413 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 -0.8142 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 -0.4509 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 -0.4962 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 0.9917 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 -1.9420 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -1.3530 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 -1.6031 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 -2.3084 1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 0.0827 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 -1.0899 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3459 0.2455 -2.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 -3.2339 1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4333 0.5058 -3.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 -3.7304 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -0.0970 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 -1.8111 -2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 2.2349 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 2.9050 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 1.0874 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 1.3678 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 2.3505 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 3.9111 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 3.8054 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 0.0542 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 1.9156 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -2.5128 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 -4.1553 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4994 -3.1087 2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 1.4204 -4.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 0.5874 -3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4846 -0.3281 -4.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -4.1293 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 -4.4530 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 -3.6217 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 -1.1875 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5995 0.3645 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9056 0.1949 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 -1.8921 -2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -2.6043 -2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 -0.8440 -2.6442 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 12 1 0 0 0 0 2 28 1 0 0 0 0 3 16 2 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 6 23 1 0 0 0 0 6 31 1 0 0 0 0 7 26 1 0 0 0 0 7 32 1 0 0 0 0 8 27 1 0 0 0 0 8 33 1 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 26 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 28 30 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 299674 > 0.8 > 1 4 8 11 2 10 6 3 5 7 9 > 33 1 -0.43 11 0.06 12 0.42 13 0.14 14 0.28 15 -0.14 16 0.66 17 -0.14 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.08 26 0.08 27 0.08 28 0.66 29 0.56 3 -0.57 30 0.06 31 0.28 32 0.28 33 0.28 4 -0.36 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.36 7 -0.36 8 -0.36 9 -0.57 > 6.4 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 10 11 14 16 rings 5 4 5 24 25 29 rings 6 15 18 20 22 24 25 rings 6 17 19 21 23 26 27 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0004929A00000001 > 135.6835 > 55.988 > 10165383 225 16887539038442508151 10764073 3 16981571557877722409 107951 10 17476382512056632845 10906281 52 18051094212065400489 11227688 84 18343013402652342382 12156800 1 17190725126548170133 12160290 23 17984127172211799184 12173636 292 17973448697960070117 12293681 160 18048565198056219637 12788726 201 18192717743783743219 13140716 1 18410579513186253640 133893 2 17555158517203747757 13540713 4 17986682476748831018 13911987 19 18339358686467812260 13965767 371 17111276971835990145 14363568 33 17979359986399739392 14400156 260 17550915150632006989 14713325 29 18337959995844763424 14863182 85 16386792314991363515 15131766 46 16773507880636127138 15219462 58 18195539090467973750 15324884 4 17976513303160195304 15420108 30 17044012161541534928 15775530 1 17756402105177488437 19319366 153 17688009930830205373 20600515 1 17751380570711063139 21049683 271 17610358399280839296 22182313 1 17902770179208640528 22907989 373 18265354853569169020 23419403 2 18046051924943955693 23558518 356 18194120707746140416 23559900 14 18262229999001202514 238 59 17837452557109716757 3380486 145 18052799632077316168 376196 1 16535876024568064605 394222 165 16541580913177427193 4409770 3 18187069663851657939 469060 322 16227767384096447465 57527358 35 14260508144791254962 57527452 28 13964643433541676454 57527585 103 18335704901421961704 57527585 21 18413670214612820892 6287921 2 17691138444884738707 70251023 43 17845074212752372886 9981440 41 18125980712556714474 > 626.3 7.66 5.42 2.64 8.28 4.77 -2.64 -5.18 -0.8 -3.04 3.05 -2.65 -0.5 3.67 > 1386.56 > 335.2 > 2 5 10 $$$$