54705803 -OEChem-03292419073D 39 41 0 0 0 0 0 0 0999 V2000 3.2865 2.7430 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -1.9171 -0.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 -0.3774 -0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 0.9781 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 0.3574 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 -0.7530 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 1.6292 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 1.9452 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3337 -0.0891 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -1.4489 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 1.4194 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -0.6260 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -1.5670 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -2.3658 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 2.2597 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 0.9951 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 -2.6019 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 -3.4007 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 2.6759 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 1.4112 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 -3.5188 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 2.2515 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 2.9939 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 -0.8469 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 0.7503 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 0.1276 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9276 -0.9009 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 -1.5173 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -0.8698 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -2.2816 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 2.5953 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 0.3595 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 -2.6954 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6158 -4.1133 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 3.3286 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0756 1.0849 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 3.5485 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 -4.3246 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9580 2.5759 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 37 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 54705803 > 0.6 > 1 3 2 > 33 1 -0.53 10 0.12 11 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.15 29 0.15 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.15 39 0.15 4 0.08 5 -0.12 6 0.62 7 0.08 8 -0.15 9 0.14 > 3 > 6 1 1 donor 1 12 hydrophobe 1 2 acceptor 6 10 13 14 17 18 21 rings 6 11 15 16 19 20 22 rings 6 3 4 5 6 7 8 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342BE8B00000001 > 83.6289 > 30.446 > 104564 63 18120662593239035789 10688039 33 17825390949604095251 10967382 1 18194684757073961438 1100329 8 18410568475088543512 11578080 2 17344333704013008099 11680986 33 18268437845534928254 12422481 6 18120970332616190555 12553582 1 17691126363041183110 12643181 29 18267594503654389422 12788726 201 18119521295969460794 13004483 165 18196370553228848019 13052359 8 18408881824119601211 13140716 1 18409726288211023144 13583140 156 17312825956973564416 138480 1 17114104365896891327 13965767 371 17694834852669239155 14178342 30 18338219540945216626 14790565 3 18051144588116402292 16728300 4 16738871906824703866 16945 1 18337398132476064428 17138139 8 17912606290799147173 17357779 13 17906441487546647455 19591789 44 17834680396518080174 20775438 99 16257236791340295111 21041028 32 18192716875910406643 21197605 99 18338816576128617675 21524375 3 18262237703375394045 21641784 216 17609507368359074500 22182313 1 18129402444050112086 22907989 373 18193295184777551501 2334 1 18193559089433300724 23558518 356 18115871974080225232 23559900 14 18342458111384303196 23598288 3 18341048635565832454 238 59 17538526991263883653 25147074 1 18114744945166825900 2748010 2 18196676024071712326 283562 15 17904202877604096456 3091708 16 8982984173618642907 3380486 145 17906736161121687419 350125 39 18193566777356351116 352729 6 18342183262540102660 404807 14 14901168998657263390 4340502 62 18192446169266091857 474 4 18196655099028027849 5104073 3 18336251436997023464 6138700 20 17691973661579399126 6443956 14 17546165668025365559 7164475 11 18193275415227378948 81228 2 17971751327100994625 8272917 22 17907019474518707949 9709674 26 18342740723773038470 9981440 41 17053540383405872880 > 436.03 6.91 4.37 1.09 6.16 2.58 -0.09 -3.11 -0.4 -3.88 -0.2 -0.59 0.25 -0.05 > 952.648 > 234.9 > 2 5 10 $$$$