3543320 -OEChem-05191315513D 39 40 0 0 0 0 0 0 0999 V2000 7.5442 -0.3675 0.0276 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9173 -1.5221 0.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -3.6725 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 2.1681 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 2.2568 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 0.9959 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 3.4837 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 1.9717 1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 0.9167 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 -0.3123 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 -0.2449 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 0.9434 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 -1.4817 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 0.0262 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 -0.0703 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 -1.5023 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 -2.6879 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 0.5282 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -0.7589 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 0.4356 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1022 -0.8514 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8271 -0.2543 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6677 2.9340 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 2.7039 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6008 1.2259 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 0.9437 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 3.6702 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 3.4588 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9269 4.3380 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 2.8208 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6532 1.8927 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 1.0690 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -1.1760 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 1.7317 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1121 -0.7091 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 1.0576 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 -1.2285 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 0.9023 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6085 -1.3917 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 16 3 0 0 0 0 3 17 3 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 M END > 3543320 > 0.6 > 1 6 4 5 2 3 > 26 1 -0.18 10 -0.14 11 -0.15 12 -0.15 13 0.13 14 -0.18 15 0.03 16 0.49 17 0.49 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 0.18 3 -0.56 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 5 0.14 6 0.14 9 -0.14 > 2.6 > 5 1 2 acceptor 1 3 acceptor 3 4 7 8 hydrophobe 6 15 18 19 20 21 22 rings 6 4 5 6 9 10 11 rings > 22 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0036111800000001 > 58.5431 > 25.371 > 10319926 262 18270663300393260264 10366900 7 17989477524440550218 10411042 1 18267020755862586975 10595046 47 18333733520724697724 10616163 171 18409166619248813790 10912923 1 18113336384766719360 11056379 131 18412269410680732452 11315181 36 18334012796166547340 11524674 6 17275385425821972398 11545043 162 17989485204517205008 12107183 9 17758107104077420586 12236239 1 18040435486468463380 12523318 42 18340755001341118880 12553582 1 18338223985825287679 12616971 3 17676497116569263540 12760667 363 18340766039708113359 12788726 201 18409164416009368379 13140716 1 18196089082668384711 13167823 11 18259983760863664434 13288520 33 18409166627758984133 13583140 156 17703497814653170348 13631057 29 18410852196195993362 13911987 19 14851900149004422582 14251757 5 18335420231011130011 14341114 176 18341893043273825568 14844126 61 18409731789679046651 15250474 111 18260817177877662906 17844677 252 18342179986081579000 19377110 9 18114175355183396344 19489759 90 18130783430379986388 200 152 17603583028268152948 20511986 3 17822557361767303196 20645477 70 14924488781398987712 21033648 29 16558455406044214504 21065198 48 18260544481734243082 21236236 1 18412545396678468128 21267235 1 18334580173883071607 2297311 6 18272377485379483380 23081809 10 17894353255538355396 23557571 272 18130517370193804228 23559900 14 18267575995458369785 25147074 1 18261408765960850965 283562 15 18341331107481136683 3004659 81 17968088780712114318 335352 9 18408880776938859279 34797466 226 17846227704558052236 4214541 1 18410291393895025100 497634 4 18259702302592167452 5104073 3 18343011174075258784 559249 180 18187359904882811423 602551 16 18413387636029558682 90127 26 16773509998018392008 > 444.66 14.87 3.12 1.01 23.2 0.38 -0.29 3.85 -0.63 -6.52 -0.22 0.4 -0.29 -1.03 > 934.052 > 248.2 > 2 5 10 $$$$