60158646 -OEChem-04262410133D 52 55 0 1 0 0 0 0 0999 V2000 1.7808 -0.5879 -1.2386 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -3.0938 2.6714 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 -1.6957 -1.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 0.3993 -1.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 0.1692 -0.2142 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.7630 1.8199 1.4072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 3.0910 1.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 3.0928 1.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -0.0537 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 1.5307 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 -1.2941 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 1.7904 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 0.9475 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2074 0.7886 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.5409 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 0.3723 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -0.4967 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 -2.6772 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 -1.1344 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1771 1.5911 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -3.2827 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 -2.5128 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8666 1.0462 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4309 1.4234 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9415 0.1677 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0702 0.9220 -2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5807 -0.3335 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1451 0.0434 -1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 -0.4919 -3.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 1.6939 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 2.2883 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2715 0.5557 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 0.5609 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 1.8683 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 -1.6837 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1065 -1.9763 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 -2.1494 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 0.3488 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2764 1.3970 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -0.2657 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 -3.3062 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 -0.6156 2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 2.5636 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 0.9991 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 -4.3548 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 2.1235 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 -0.1327 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 1.2253 -3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 -1.0187 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 -1.4170 -3.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8847 -0.7018 -2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7972 0.2309 -3.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 22 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 60158646 > 0.8 > 1 7 12 19 15 16 6 4 10 18 13 17 9 11 2 14 8 5 3 > 33 1 1.45 10 0.54 11 -0.01 12 0.05 13 -0.2 17 0.05 18 -0.15 19 -0.15 2 -0.19 20 0.4 21 -0.15 22 0.19 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 0.14 3 -0.65 4 -0.65 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.85 6 0.31 7 -0.23 8 -0.42 9 0.36 > 3.4 > 7 1 3 acceptor 1 4 acceptor 4 9 14 15 16 hydrophobe 5 6 7 8 12 13 rings 6 11 17 18 19 21 22 rings 6 23 24 25 26 27 28 rings 7 1 5 10 11 12 13 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0395F2B600000001 > 92.3097 > 35.587 > 10165383 225 17968105201046936897 10906281 52 18128559174445109640 10930396 42 18051374558383136896 11370993 70 17894629223480983855 11578080 2 17898294059246188828 12035758 1 18267880530045408635 121448 382 18335140860567816393 13149001 5 18265331883688723121 13583140 156 16661512712594247544 13911987 19 18336000725958294068 14251764 3 18113330907992275261 14787075 74 18343016692501630708 15163728 17 16951401023420921341 15324884 4 17826495954701018161 1601671 61 8142081009363777822 17349148 13 18339088086237505244 17357779 13 18059027158531156720 17492 54 18201991149037010732 19319366 153 16534028427830150714 20197701 30 17895183381625988954 20691752 17 18410568457555454513 20775438 99 17340088511030178687 22182313 1 18123755519564300520 22393880 68 18195215963441173829 22907989 373 18121814774467864492 23402539 116 18272091543990414000 23419403 2 18051426350528166185 23559900 14 18337685174289300080 238 59 18192967470646687349 2838139 119 15864339238593696629 3380486 145 17765724902623186355 3472631 163 15213842828469768325 34934 24 17985836917335819393 404807 78 17459737315801379959 4409770 3 18264220256206345746 44802255 64 17095538287908727494 469060 322 17388004042927226187 6669772 16 18194940049945964400 7237137 82 17972905797309385166 > 561.72 8.84 3.15 2.48 2.36 1.04 0.83 -0.61 6.23 -0.02 -2.23 -2.13 0.57 0.71 > 1212.715 > 312.6 > 2 5 10 $$$$