46496200 -OEChem-04172420063D 45 47 0 0 0 0 0 0 0999 V2000 -5.2371 1.8568 0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 -1.1293 0.9298 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 0.1154 0.0922 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 0.6852 0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0988 -1.0157 0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 0.0513 0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 0.8056 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 0.7729 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 0.0927 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 2.1987 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 2.1662 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 -0.3199 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 2.8791 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 0.6468 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 0.0301 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2205 0.0529 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8782 -1.6209 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2503 -0.8752 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9079 -2.5490 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 0.2416 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0940 -2.1761 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3596 -1.5034 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9712 1.0300 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4605 -0.7968 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2541 0.4935 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 0.7586 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5442 -2.8912 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 -0.9935 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 2.8198 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 -0.8905 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 2.7326 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 3.9637 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3615 1.0596 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9913 -1.9481 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1737 -0.5853 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7906 -3.5597 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8966 -2.8983 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 1.6167 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8014 2.0359 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4566 -1.2262 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0913 1.0798 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4162 1.7874 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9563 -3.5370 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5903 -3.3202 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 -2.8904 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 38 1 0 0 0 0 5 20 1 0 0 0 0 5 22 2 0 0 0 0 6 26 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 46496200 > 0.8 > 2 23 62 21 48 22 47 56 50 27 13 44 41 60 3 38 55 37 33 30 29 15 46 59 39 4 20 58 64 14 1 54 31 61 36 63 17 57 51 10 6 18 40 52 28 5 49 43 26 25 53 12 8 34 7 11 32 42 9 19 35 45 24 16 > 42 1 -0.57 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 0.54 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.4 21 -0.15 22 0.17 23 -0.15 24 -0.15 25 -0.15 26 0.3 27 0.14 28 0.15 29 0.15 3 -0.55 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.37 40 0.15 41 0.15 42 0.06 5 -0.62 6 -0.51 7 0.12 8 0.09 9 -0.15 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 6 12 16 17 18 19 21 rings 6 5 20 22 23 24 25 rings 6 7 8 9 10 11 13 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 02C579C800000002 > 82.3885 > 45.683 > 10 15 10447931676646565879 10050765 1 18051132497429224046 10066227 49 18335701594693399722 10076449 9 17846784030758974528 10162869 55 18187366546089239356 10299344 5 18412265029740029339 10411042 1 18341894134670779113 11135609 127 17969228997027174820 11315181 36 18334860528843814001 11386260 185 16877951568316985580 11497681 19 18334292046044113750 11524674 6 16200430277601891117 11672396 167 18190174595502421922 11963148 33 18341324543843700823 12082328 90 18411134714944696405 125118 31 9223228551315734582 1361 4 18341614750794502350 13631057 29 18412544293289066081 13673619 4 17632576063039430241 14178184 131 17988077928323948519 14202775 3 18201726099292626694 14931854 50 17968086539377457107 15198563 99 15936969627077376582 15461852 350 18410019814791931692 155225 1 11747206962820613319 15979999 66 18186800313732031845 16991971 28 18412543240837215049 1754908 1 15051728698802328638 1754911 235 17530962483965600231 1818759 1 18131075943269725694 18603816 31 17203038691118729639 18681886 176 18336542806481228569 19427546 20 18336265631379249797 20554085 129 12973878256309006212 21130935 74 18128537064633698346 21150785 3 17894348895080985044 21267235 1 18341332279859560993 21315763 28 18411419509809956516 21362857 166 18270974453758101758 232437 2 18411982482177009711 23389318 12 18336271223499840372 23522609 53 18124910960605267440 23559900 14 18334576884481838448 23576562 1 16298958700537294183 246663 6 17418378008003417421 249057 25 18261690202757752596 249057 3 16298391296396590943 2835820 83 18197777916230508023 3004659 81 18114738330727266481 306946 40 14562815512863897964 3633792 109 17312823766903960636 4169191 19 8718836375138826379 44802255 64 15068615012221370875 5219985 9 18060139851313896337 54039377 194 18337394946254058403 5470011 282 18113337544027828342 5758199 1 12247680473941881428 58083652 198 15482376604460513289 59682541 35 17703785934202659794 636775 72 8574449625478428159 636775 8 18342183283977996710 67123 10 18411138056919706796 9953998 17 12967130523863744789 9962374 69 17202752817572975589 > 523.98 30.98 2.64 0.82 16.26 0.3 0.06 20.95 7.86 -1.27 -0.49 0.1 0.04 -1.39 > 1133.096 > 284.7 > 2 5 10 $$$$