16193591 -OEChem-04252401463D 40 42 0 0 0 0 0 0 0999 V2000 3.0848 2.8422 -0.1661 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 1.8160 1.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 -1.0710 0.0945 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 0.5103 -0.4338 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4643 -0.3404 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9910 -0.1174 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2631 0.9726 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -1.1149 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 -0.6660 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 0.6405 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 0.3010 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 0.2834 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 -0.4568 -1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 0.8497 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 1.3050 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 1.2386 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 0.7690 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 -2.0968 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 -1.5796 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 2.1432 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -3.2779 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -2.9508 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7604 -0.9552 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0938 1.6266 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3372 0.7648 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9813 1.5269 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -0.5439 1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -2.0630 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9701 -1.3434 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7102 -1.2589 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9329 1.0766 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -0.8906 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 1.4469 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 0.0861 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 0.1590 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -1.9224 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 -0.9664 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 2.7703 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 -4.2663 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -3.6396 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 2 0 0 0 0 10 31 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 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 22 40 1 0 0 0 0 M END > 16193591 > 0.8 > 1 5 6 8 3 2 4 7 > 31 1 -0.08 10 -0.15 11 0.12 12 -0.08 13 -0.15 14 -0.15 15 -0.05 16 0.71 17 -0.15 18 -0.3 19 -0.3 2 -0.57 20 -0.11 21 -0.15 22 -0.15 3 0.38 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 5 0.14 6 -0.14 9 -0.15 > 5 > 7 1 2 acceptor 1 3 cation 1 4 donor 3 5 7 8 hydrophobe 5 1 12 15 17 20 rings 5 3 18 19 21 22 rings 6 6 9 10 11 13 14 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00F7183700000001 > 58.9867 > 35.52 > 10693767 8 18201166447520258198 12107183 9 17837499548753396169 12236239 1 18131635603483867837 12403259 327 14476379505694608270 12553582 1 18130775763699624860 12730499 353 18261961841973654530 12788726 201 17561092380032865665 13009979 54 17630049252649438314 13167823 11 18341894078561065911 13533116 47 18341892983397302507 13583140 156 18340771554714828337 13785724 45 17696201309304729239 13836976 161 18261114119025805340 13911882 115 17969235584525558443 13955234 65 18411133658482643528 14863182 85 18271798022126472594 15183329 4 17846215532662984813 15250474 111 18200578302866847535 15375462 189 18201433670913959664 15537594 2 18130790096358958631 15664445 248 16877949329900539028 17492 89 18340488837780808819 17818456 19 17700419078826811657 17844677 252 18336270050899876365 1813 80 18126572215220701726 18681886 176 16486971864239710020 19319366 153 18270960262526213004 19427546 62 18191307289461515828 20291156 8 18126280848876168778 20645477 70 18334573525410600634 21133410 230 14381303266361891875 21197605 99 18046918344228258515 21315759 148 17895203216486062545 21421861 104 18200888261564770618 21623969 137 18261118512376539619 2255824 54 18411416250319948124 235170 7 17676196970836759423 23557571 272 16588017992085900813 23559900 14 18333730230505403385 23596394 208 18040707031206459559 239999 70 18410859837111871422 25222932 49 18128817637097759871 3004659 81 18340486664637925486 3060560 45 18334576893366873300 312423 11 18270973340422301297 33824 294 18335138704784396954 345986 75 17987794090692335379 34797466 226 17095530625670669253 4073 2 18114468946130785267 42630746 31 18409446990529146954 4340502 62 18334577987918563858 46194498 28 17749391494062627484 474 4 18336829805144558252 5104073 3 18271246019701525401 6025842 7 18409448102756865244 621550 34 18040708190874256924 7399639 24 18041265660491853444 7970288 3 18050285860433965402 8272917 22 18410011039772669732 9981440 41 16048412058150872368 > 440.77 12.71 3.04 1.09 16.9 1.57 -0.01 -0.77 -0.73 -5.43 0.32 0.56 0.1 -0.2 > 941.867 > 247.4 > 2 5 10 $$$$