60158113 -OEChem-05092411523D 55 57 0 1 0 0 0 0 0999 V2000 -6.3828 -0.7529 -0.2264 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 -2.0699 -1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 2.6989 0.2812 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 -1.0432 -1.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 1.3875 1.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 1.4685 0.3866 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6126 0.7191 -0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -0.7264 0.3844 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0671 0.2958 0.6421 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1268 -1.8556 1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 0.1369 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 1.6516 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 -2.9859 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 0.0999 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -1.2814 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 -2.5697 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 -0.2793 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 -1.6980 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 2.5805 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 0.7951 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9121 -0.0743 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7727 1.3699 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 2.8779 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7878 -1.2747 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 0.3439 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 -2.6640 -2.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 2.8498 -1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 0.2834 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -2.3130 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 -1.4242 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 -3.4666 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 -3.7571 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 0.4721 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 -0.9468 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 -3.4834 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 -2.0709 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5403 0.4425 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 -2.1513 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2903 -1.6720 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 3.4626 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 2.4006 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 0.5841 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0003 -0.4323 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4493 2.0291 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2457 2.0071 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 3.1477 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9906 -1.8589 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 -1.9316 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2787 -0.2747 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6076 0.8518 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 -3.2601 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6353 -3.3220 -2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -1.8868 -3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 3.0830 -2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3615 2.5950 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 12 2 0 0 0 0 4 15 2 0 0 0 0 5 20 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 14 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 10 30 1 0 0 0 0 11 17 2 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 60158113 > 1 > 1 25 32 22 10 27 23 34 28 18 13 35 29 20 4 31 16 24 11 26 14 21 7 12 30 6 5 17 3 19 2 33 15 9 8 > 28 1 -0.46 11 -0.03 12 0.57 14 0.06 15 0.66 17 -0.29 18 0.14 19 0.44 2 -0.43 20 0.57 21 0.3 22 0.3 23 -0.29 24 0.23 25 0.23 26 0.28 27 -0.3 3 -0.57 37 0.15 4 -0.57 46 0.15 5 -0.57 54 0.15 55 0.15 6 -0.47 7 -0.66 8 0.2 9 0.06 > 9.4 > 7 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 6 8 9 11 12 rings 6 1 7 21 22 24 25 rings 7 8 10 11 13 16 17 18 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0395F0A100000001 > 61.4105 > 35.55 > 10759866 29 18337104691256295655 107951 10 17972903607224256492 11763715 3 17539423024737801874 12236239 1 18202561761613014657 12422481 6 17272550743064314638 12597179 24 17750238178219215192 12616971 3 18342737404058782489 12633257 1 18341608188580027871 12730499 353 18115035211197786697 12788726 201 17917440813235437665 13009979 54 17987235534390075122 13083527 12 18335975359897300528 13224815 77 17989200435300623643 13583140 156 18113904883068924475 13782708 43 16805600305078076307 14863182 85 17275103890609756422 14955137 171 18130785599654923618 16945 1 18261678065337571992 17349148 13 18202276979485112099 17844677 252 18261394408649824141 1813 80 18195813955579146774 18681886 176 17988918977076404114 19319366 153 18335415828996166426 20645477 70 18413111649773190881 21033648 29 16443056197711299477 21421861 104 18269002985868663649 22149856 69 16806474473938608425 23419403 2 16516504652541406692 23558518 356 17476632552289529700 23559900 14 18336533950437661779 25222932 49 18262800804286479331 3680242 22 18342177718238769499 38570 142 18263092174656207116 465052 167 18340204094223326794 474 4 18260829353571525656 5104073 3 18272649052673640971 6669772 16 18262527008705298012 9999458 23 18113901563575896194 > 526.06 11.09 3.52 1.72 17.43 0.35 0.76 1.44 -0.2 -5.14 0.34 -0.4 -0.81 -2.7 > 1085.332 > 302.9 > 2 5 10 $$$$