3086674 -OEChem-04192408283D 46 48 0 1 0 0 0 0 0999 V2000 6.7787 -0.9044 -0.3499 I 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 -1.1863 -1.0174 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 -1.5705 -0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 -1.8754 1.8317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 0.3992 -0.3568 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6194 0.6991 1.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5458 1.5113 -1.1484 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1123 0.3338 1.0693 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7224 1.0895 -0.0019 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8367 2.2109 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 1.1950 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 2.7509 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 0.3080 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 0.6140 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 -1.1612 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 -0.8826 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 1.0517 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -0.2571 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5705 -1.0138 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4183 0.6158 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 -0.6929 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8079 -0.2565 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 -2.9784 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 0.1549 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 1.6095 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 0.6054 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 2.1294 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 2.6869 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 2.4201 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 1.9823 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 0.2775 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 3.2275 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 3.5057 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 1.2226 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 0.1567 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8131 -0.8058 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 -1.8029 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 1.7297 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 -0.6359 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0767 -0.1201 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9212 -1.8828 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1293 0.9679 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -1.3757 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 -3.1699 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9683 -3.5220 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -3.3138 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M ISO 1 1 123 M END > 3086674 > 0.8 > 1 4 8 11 12 9 7 6 10 3 2 5 > 23 1 -0.08 13 0.27 14 -0.14 15 0.66 17 -0.15 18 -0.15 19 0.34 2 -0.34 20 -0.15 21 -0.15 22 0.08 23 0.28 3 -0.43 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 5 -0.81 6 0.27 7 0.27 8 0.06 9 0.14 > 7.2 > 5 1 1 hydrophobe 1 4 acceptor 1 5 cation 6 14 17 18 20 21 22 rings 8 5 6 7 8 9 10 11 12 rings > 23 > 4 > 0 > 0 > 0 > 1 > 1 > 1 > 002F195200000001 > 59.1031 > 25.371 > 10162869 55 10303817589153716391 10863032 1 18056765321083728893 11963148 33 17604146034289233427 12011746 2 17458345247167575378 12236239 1 16660645142338298460 12403259 415 18272082782494767024 12403260 363 18335423443978755860 12403814 3 15913608346044787353 12715332 25 18200876274432802215 13288520 33 18412266129468142869 13533116 47 18272370910449457728 13862211 1 18410291445429390303 14787075 74 18269832189260930249 14955137 171 18268156538351917403 15042514 8 18337675342075886323 15048467 5 11386365945938037622 15209289 33 18343306954696501169 16752209 62 17822009800528872136 16945 1 18339935882131648968 17349148 13 17603871087139571584 17980427 23 15141250866847710863 18186145 218 18200032820597802184 19141452 34 17988644159520938159 200 152 18040997345379053841 20028762 73 18131067177468809039 20691752 17 16879364298449762250 21267235 1 18260554450411463331 21637258 2 17632289095147272015 23402539 116 18343017791891900085 23419403 2 16752915307178761796 23559900 14 18339922748723375984 25147074 1 17678448676145489345 283562 15 18411702050165215265 3286 77 18344149185257346300 3380486 145 17983866862880824410 350125 39 18339643339240559386 4340502 62 14979967998958034039 5104073 3 17632014122993673490 59755656 215 18408039589422674550 69090 78 18343301483229977794 7495541 125 15841264965088490939 81228 2 18190182484728661794 > 461.27 11.68 2.35 1.31 7.23 0.3 -0.1 4.67 1.58 -1.79 -0.01 0.03 -0.03 0.25 > 954.072 > 270.3 > 2 5 10 $$$$