15020 -OEChem-05092421443D 54 57 0 1 0 0 0 0 0999 V2000 -5.3012 1.1494 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5793 -0.1897 0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 0.3843 0.1509 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7816 -0.8782 -0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5572 0.2735 -0.3875 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1738 -0.7017 0.4242 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9083 0.5431 -0.1110 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1665 -1.0613 0.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6490 1.6974 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 1.7830 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 -2.1596 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 -1.8165 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 0.3875 0.6415 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4667 1.4741 0.0905 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3258 -2.2928 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 -1.1209 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 0.2786 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -1.2753 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 0.5429 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 1.2817 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 -0.0694 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 1.7698 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 0.4002 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 -0.9712 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 -0.5764 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 -1.0000 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 1.8068 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 2.5646 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 1.8835 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 2.6946 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -3.0381 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 -2.1719 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -2.6387 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 -2.2355 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1297 0.6779 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 2.3880 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -3.1903 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 -2.4558 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2781 -1.3509 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9785 -1.4722 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 0.0776 -2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 -0.4712 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 1.2526 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 -1.4751 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 -2.1409 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 0.4904 -2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 -0.2967 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6651 1.4610 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 2.0604 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 1.3666 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 2.6107 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 2.0595 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 0.9169 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 0.9238 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 54 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > 15020 > 0.6 > 1 > 7 1 -0.68 13 0.28 18 0.06 2 -0.57 20 0.06 21 0.45 54 0.4 > 2 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 6 7 12 13 16 rings 6 3 4 5 8 11 15 rings 6 3 4 6 7 9 10 rings 6 5 8 14 18 20 21 rings > 22 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 00003AAC00000001 > 79.7942 > 35.611 > 10366900 7 18342168973109945505 10646746 165 18410576180122488460 10967382 1 18410295783029640234 11089746 13 17846774096948213025 11132069 177 18260270767684301871 11595378 159 16009019545571103325 12011746 2 18412267220827452254 12236239 1 12901554529085483351 12403259 226 18411133653950675712 12403259 415 18409725188050568108 12403260 363 18339076094113879764 12403814 3 17603587439653058509 12507557 5 18202281424486067856 12633257 1 18341886403270002512 13134695 92 17632290151893934048 13140716 1 18339078319134052522 13224815 77 18334857229549184423 13675066 3 18186808001812089691 14178342 30 18335991887074010017 14223421 5 18337955584454297311 14341114 176 18411143511016385354 14787075 74 18337110184498283626 14790565 3 17615135816149032524 14866123 147 16759738348408213818 15196674 1 18409451413875989451 15209289 33 18412546521949415282 15295992 7 18059010717364764552 15536298 74 18413112740352044646 15788980 27 17240482515766334813 16945 1 18191865617560322894 17349148 13 18040152941601758126 1813 80 16950281793814411414 18186145 218 18410009935686421767 19591789 44 18339080509361917802 19784866 9 18409450262898769826 200 152 18060414716535806973 21033648 29 18261938700484804260 21267235 1 18336838549333950042 21279426 13 18267023843537761214 21421861 104 17969501494113293266 22854114 111 18408608066998525007 23402539 116 18343297084893167245 23493267 7 17676196966351926793 23557571 272 18342183309995875879 23559900 14 18410856572973311732 26918003 58 18410011031098442857 2748010 2 18409451426871849567 296302 2 15985385590292133246 335352 9 18410294683444088366 34934 24 18410571748159448043 350125 39 18409732867911022756 351380 180 18343581849909823928 3545911 37 18408043992122257791 4214541 1 18408605863949295033 5104073 3 18409450318643473112 59755656 215 18336268946449891606 633830 44 18131066073466592764 69090 78 18341893017124219974 7364860 26 18270403767687591670 9709674 26 18410582772734296687 > 441.01 9.55 2.17 1.12 0.6 0.46 -0.32 -0.67 1.29 -0.02 0.29 -0.11 -0.31 0.51 > 935.957 > 244.2 > 2 5 10 $$$$