51753219 -OEChem-04242416293D 57 58 0 1 0 0 0 0 0999 V2000 2.0487 -0.1667 -1.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 0.2063 -1.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2847 3.7128 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 1.4033 -0.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 -0.8044 0.4064 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 0.1803 0.2671 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1475 -1.2758 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 -0.8909 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 -0.2850 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 1.2096 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -0.9546 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 -1.7791 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 -2.4180 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 -0.1238 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 2.6688 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4636 -1.8244 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 -1.9517 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2198 1.3056 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 2.7063 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 -2.8853 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 -2.8217 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 0.0337 2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 2.3027 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 4.1163 1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -3.9520 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 1.7828 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 0.5050 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 0.3938 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 -0.8690 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 2.0447 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 0.3237 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 -0.9813 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 -2.5981 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -2.1461 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 -2.0949 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 -3.2111 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 -2.8673 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 0.2152 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 0.7436 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 -0.4273 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -1.8201 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 -2.0068 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 2.1009 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 2.3015 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 -3.5437 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 -0.1548 3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 1.0632 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 -0.0377 3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 3.2829 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 4.7552 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 4.0995 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 4.5750 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 -4.8089 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3487 -3.5817 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 -4.2936 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0200 2.2771 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9485 -0.2787 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 10 18 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 16 21 2 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 50 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 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 51753219 > 1 > 1 88 29 78 81 36 61 34 53 64 19 83 25 11 79 18 46 65 45 55 50 39 15 17 44 60 63 3 67 43 85 54 66 84 48 87 26 51 80 21 20 68 52 4 27 47 72 75 13 23 12 77 7 22 10 49 2 62 82 74 32 70 6 86 42 59 31 56 8 9 41 24 38 33 28 57 35 30 16 58 5 73 14 76 40 71 37 69 > 30 1 -0.57 10 0.48 11 -0.14 15 0.57 16 -0.15 17 -0.15 18 -0.04 19 0.06 2 -0.28 20 -0.14 21 -0.15 22 0.14 23 -0.15 25 0.14 26 -0.15 27 -0.01 29 0.37 3 -0.57 4 -0.66 41 0.15 42 0.15 45 0.15 49 0.15 5 -0.73 56 0.15 57 0.15 6 0.5 7 0.3 8 -0.14 9 0.57 > 9 > 8 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 5 donor 4 7 12 13 14 hydrophobe 5 2 18 23 26 27 rings 6 8 11 16 17 20 21 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315B10300000001 > 69.776 > 40.596 > 10675989 125 16603209656928061661 10863032 1 18197214965569113177 10906281 52 18200044932194677876 1100329 8 18410571769360042889 11578080 2 18200313371718746937 11680986 33 18338228400845926621 12035758 1 18411420579256339601 12058002 1 17344937155734915669 12293681 4 18342181016251328881 12422481 6 18193298471202999579 12633257 1 18128280993860867195 12715332 25 18260832544847985247 12788726 201 18123469372106016624 13140716 1 18410004476788256601 13149001 5 18410283709860987565 13965767 371 17621928491742236019 14223421 5 18122906696471248666 14787075 74 18189052006044010949 14790565 3 18122067507070282124 15042514 8 18335420114946734134 15209289 33 18339077078078420845 15439362 3 18339066164303830093 16945 1 18408598163384163079 17492 54 18114733829543225927 17980427 23 17203058416985420664 20600515 1 17987534644924586984 22182313 1 18046332300466989543 23402539 116 18198329676521608764 23419403 2 17845638378229096131 23559900 14 18340196509321378160 283562 15 17907856198071201296 3178227 256 18262812765949331057 3380486 145 18337411364932706682 3383291 50 17759795949554261154 350125 39 18196100064582820833 59755656 215 17904759230192079284 70251023 43 18117844523758375507 7226269 152 18191015708468546376 > 528.08 7.9 4.76 1.51 5.9 1.51 0.51 -3.44 -0.3 -0.88 0.74 0.06 0.09 1.32 > 1105.19 > 300.8 > 2 5 10 $$$$