53383136 -OEChem-04192410163D 61 65 0 1 0 0 0 0 0999 V2000 -1.9386 -0.8312 1.8621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 0.6286 1.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -0.7007 -0.3471 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7169 -0.2347 0.4919 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -2.3254 -0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 4.2863 0.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 0.1358 -0.3075 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7843 -0.6049 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 1.5959 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 -0.3799 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.9020 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 -2.1003 1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6607 0.2089 2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1338 -0.3105 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 2.2841 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -0.3321 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 -2.6936 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 2.2522 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 -1.2267 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 3.6469 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 -2.3246 -1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 1.6483 -2.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 -3.8930 -1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 3.5860 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 -0.8501 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 -3.5202 -2.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 4.3300 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 -4.3058 -2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 2.3556 -2.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 3.6982 -2.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 0.3548 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 -1.7001 1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 0.7098 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 -1.3452 2.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6983 -0.1403 2.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 0.0964 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9697 0.1695 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5352 -2.4340 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6598 -2.6975 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7799 -2.3555 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5058 0.0043 3.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6614 1.2850 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7516 -0.0152 3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9698 -0.5792 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2446 -0.8729 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2289 0.7531 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 1.8041 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 -1.7718 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 0.6205 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -4.5128 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 4.1510 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 -3.8391 -3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 5.3826 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 -5.2367 -3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 1.8646 -3.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 4.2584 -3.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5289 1.0242 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 -2.6402 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 1.6475 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 -2.0067 3.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6231 0.1359 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 37 1 0 0 0 0 5 17 1 0 0 0 0 5 19 2 0 0 0 0 6 20 1 0 0 0 0 6 24 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 2 0 0 0 0 11 17 1 0 0 0 0 11 21 2 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 19 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 19 25 1 0 0 0 0 20 27 2 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 29 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 53383136 > 0.8 > 1 8 20 21 10 19 16 23 18 6 13 14 9 2 12 11 17 15 3 22 4 7 5 > 47 1 -0.57 10 0.57 11 0.12 16 0.63 17 0.18 18 -0.15 19 0.36 2 -0.57 20 0.31 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 37 0.37 4 -0.73 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 7 0.5 8 0.3 9 -0.14 > 6 > 11 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 4 8 12 13 14 hydrophobe 6 11 17 21 23 26 28 rings 6 15 20 22 27 29 30 rings 6 25 31 32 33 34 35 rings 6 3 5 11 16 17 19 rings 6 6 9 15 18 20 24 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FE000000001 > 131.0971 > 55.884 > 10165383 225 17775003483950673658 10305334 12 17482546791313683504 11115154 58 16123828535994994167 11297750 10 17620207433753861951 11445158 3 18189893304691658735 11578080 2 17415012257451931769 11582403 64 16964029876401459150 12058002 1 18051450376638777803 12160290 23 17613389486508805040 12422481 6 18339361855436466107 133893 2 17247773561937660108 13583140 156 17682094605585846546 14028597 1 17043168836101866167 140371 6 18266479641332728185 14400156 260 17193772195983063663 14400156 266 18056191607889562655 14840074 17 18411701023551681440 14856354 85 17532097103706281954 14955137 171 18266192779860386310 15219462 58 17537712201260635015 15324884 4 18051707546733234919 15420108 30 18127137595782733897 15775530 1 17764595317565798871 17980427 23 18408326558216347249 18365409 1 17559945688691100911 19319366 153 17394751895625510509 1979834 28 18200330844062373243 20600515 1 17677616350270066557 20642791 13 18266458703356922737 20739085 24 18270415905513148567 23419403 2 16589134120857963246 25019877 29 17632855356341540334 255183 313 18059841892252761930 3187 122 18189054196535386416 3380486 145 17975098180445822756 3380486 77 17676784088602823275 376196 1 16895914014643772900 394222 165 17902544753744650313 469060 322 18128508562307348071 474144 1 18118418451510515645 5171179 24 17553772763676413335 57527293 21 17971201339432849536 7399639 24 18127969719826335899 9925002 15 18054499476943003910 9981440 41 17408200752631210746 > 688.62 8.85 5.8 3.14 0.13 2.56 0.96 -3.7 -11.32 -0.11 5.54 -0.67 -0.68 -1.76 > 1533.418 > 362.3 > 2 5 10 $$$$