61336849 -OEChem-03192404353D 35 37 0 1 0 0 0 0 0999 V2000 2.2206 2.2576 -0.5284 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5858 1.0938 0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9035 -1.2875 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 0.0490 1.9914 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -0.0307 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3226 -1.0148 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 0.2526 0.5389 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4420 0.6996 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 -0.7860 -1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7322 -1.4451 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 0.6855 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 0.1410 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 1.9459 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 0.9948 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 0.4248 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5905 -0.9350 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 -1.2483 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 -1.7998 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5284 0.0027 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 -1.8459 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 1.0627 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 -0.5832 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6963 -1.6740 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9723 0.0577 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 -1.8017 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 -2.2723 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4462 -0.6197 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 0.9019 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 -0.0990 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 2.6876 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 2.0699 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 -1.9185 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 -2.8703 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2202 0.1619 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0997 0.0040 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 61336849 > 0.6 > 1 49 63 21 58 33 41 31 59 7 34 56 52 38 22 55 40 39 3 57 25 44 60 16 9 37 53 11 51 50 30 62 5 14 26 54 15 29 19 43 20 8 35 45 65 61 48 18 46 24 4 6 27 42 64 2 23 32 17 10 12 28 66 13 47 36 > 22 1 -0.08 11 0.17 12 0.05 13 -0.11 14 -0.15 15 0.08 16 0.08 17 -0.15 18 -0.15 19 0.56 2 -0.36 28 0.36 29 0.36 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.99 5 -0.57 7 0.45 8 0.2 > 3.6 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 6 9 10 hydrophobe 5 1 5 8 11 13 rings 5 2 3 15 16 19 rings 6 12 14 15 16 17 18 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03A7ED1100000001 > 35.6993 > 45.826 > 11128504 68 16877952641684177798 11543360 7 14634873071613704144 12236239 1 17603307025232608878 12507560 40 17917987283061655584 12553582 1 18114167623772576418 12555020 224 18409439311344348215 128620 24 9079118855880226889 13167823 11 18335701693197286627 13288520 33 18409731751055521415 13402501 40 18200600194473430214 13533116 47 17060625473257846022 13583140 156 16127798790176483806 13675066 3 18059852891478786257 13862211 1 18410854365412947175 14251752 14 17386279887992228854 14366163 111 13334734635175281996 14386348 63 18273498949155061862 14420673 8 18338239258565799714 14528608 73 8502652601623437987 14866123 147 17122565155217598682 15099037 51 18409169900561103887 15196674 1 18410293648356904701 15531645 54 18411418380454765973 15536298 74 18338516451364741932 15788980 27 17703788128435153917 15885798 251 18408321077553123932 17349148 13 18131355223802731269 17492 89 18193277626872428715 17804303 29 18411983567811926317 17834072 8 18335135380469102133 17844677 252 18411142428400257857 1813 80 17676205762782578916 18186145 218 17676479600943290453 18222031 100 18334572443205578952 19141452 34 18272929440248639318 193927 3 18339374027505683882 20374829 77 18409449159445556926 20645477 70 18261392307909305764 21033648 29 17345737612689232816 21150785 3 11314311698428746075 21267235 1 18335709355672312715 21859007 373 18043223809360638773 2215653 11 18130791118181341295 2255824 54 17749952288395996596 22950370 63 18259705575620834470 23016692 55 18410302389322273238 23402539 116 17989200443922427709 23559900 14 18201440315571621720 26918003 58 17632294566745774346 29717793 49 18341609348030904333 3004659 81 18114468881896407118 335352 9 18409449163919892165 3411729 13 18266453403578717696 351380 3 18040149596207467186 42 15 18202283602050200272 4214541 1 18411138026485748401 4325135 7 18261114089414682556 4340502 62 14117803526780580501 465052 167 18335990826037726862 5104073 3 18339647853530672113 5281201 14 13840253759341725122 542803 24 14201394976202750237 559249 180 18336543820193567963 5924683 9 17274245284024901191 59755656 215 18340206268093463477 6138700 20 18336830775696709126 633830 44 17676484012133231217 7364860 26 18268431420364262156 8863177 126 17532671215646371699 960060 61 17385729101586610830 9709674 26 18192153913071901555 9841814 1 17968083262191089040 9971528 1 18411133662809655096 9981440 41 17182779312222926857 > 373.16 12.25 1.9 1.01 0.98 0.45 -0.06 -4.73 -0.82 -0.5 0.34 -1.5 -0.06 -0.03 > 794.783 > 213.3 > 2 5 10 $$$$