46861512 -OEChem-04232418533D 55 57 0 0 0 0 0 0 0999 V2000 6.5716 0.5368 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 0.4007 0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8331 3.9888 -0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 -2.0926 -0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -4.3250 0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8046 -1.7531 -0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 -0.7558 -0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 -3.1361 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -0.8620 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3104 2.1830 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8162 2.4292 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6326 0.4720 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.9427 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9835 0.6965 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 -0.6448 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 -1.9827 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4206 -3.2490 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8408 -0.8340 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 -1.9337 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 1.4024 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6080 0.7234 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 -0.7763 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1375 3.9149 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 -2.0272 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 0.3880 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9573 -1.9984 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 0.4168 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1361 2.5842 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3474 1.9053 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 -0.7460 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 2.8356 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8141 4.1817 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8316 2.6697 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8645 2.6426 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2570 1.9540 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2830 1.9726 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3961 0.2335 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4128 0.2064 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -2.8873 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 1.2172 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 0.0111 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3089 -4.0137 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2211 4.0682 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7132 4.3943 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7366 4.4169 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 0.0511 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -3.0073 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 1.3250 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 -2.9386 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 1.3900 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9491 3.3045 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0878 2.0376 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6006 3.4210 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3568 4.2418 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2920 5.1482 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 30 1 0 0 0 0 2 15 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 30 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 42 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 23 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 39 1 0 0 0 0 20 28 1 0 0 0 0 20 40 1 0 0 0 0 21 29 2 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 31 2 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 46861512 > 1 > 1 22 17 21 18 11 25 6 7 16 15 4 14 9 24 12 19 8 10 13 23 20 2 5 3 > 40 1 -0.43 12 0.12 13 0.03 14 0.28 15 0.62 16 0.69 17 0.62 18 0.1 19 -0.05 2 -0.57 20 -0.15 21 -0.15 22 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.63 31 0.08 32 0.28 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.24 8 -0.49 9 -0.6 > 9.4 > 12 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 1 9 donor 6 12 20 21 28 29 31 rings 6 18 22 24 25 26 27 rings 6 7 8 13 15 16 17 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 17 > 02CB0CC800000001 > 115.3078 > 60.897 > 10 15 18114469938442199905 10165383 225 18268148666088515257 10190206 1 18341597223850392287 10369192 42 18337674101700022741 10411042 1 17977666743405681187 10625338 131 18410002261740959280 10835480 77 18412541020739763868 11315181 36 18261953063003115579 11408170 132 18410582769715293924 11578821 258 18341331206371925616 12013929 29 18198624328685460088 12133447 93 18339372959230349156 13248334 5 17619068327461316103 13726171 33 18409450250430567379 14394314 77 18408041805984735828 15347591 1 18410573968415791482 15400415 2 18411135836163872834 15604295 49 18269552918241116200 1577012 14 18408601453350405778 16126227 98 18410013196157774221 16989713 51 17488171798016504879 16994733 274 18261107513682647992 19315958 150 18341055103443337812 2026 5 9223229646142700076 20721686 146 18343304765202645452 20982279 24 14202218468491528344 21033648 29 18339351990387145777 21130935 74 18260265240283958522 21585482 111 18410294718859588836 23522609 53 17677067823117499414 23523788 1 12829493580446418681 23528521 120 17606668126256356925 23559900 14 18202275918496347490 23569914 2 16374640027624393221 24771293 8 18187082906290879732 406291 66 9223227447424938344 4073 2 18261395594166754554 4169191 19 18341894104336566704 4366758 26 18118409669221164140 44280117 145 18269835479327296039 44802255 64 17561083643626670655 4516262 110 18040705927875014263 4625314 4 18412828006797896710 5265222 85 18341333378696644030 58083652 198 15719391793451721790 5937810 71 18202292411382079040 6201320 82 18341910575605335888 6204607 403 17985554347939741897 6327066 14 18264766559530678965 6328613 192 18412263930761249088 636775 72 18409729599182434744 > 608.39 29.67 5.21 0.75 58.21 2.06 -0.04 39.6 1.13 -5.58 0.09 -0.89 0.34 -0.38 > 1298.584 > 334.3 > 2 5 10 $$$$