70817467 -OEChem-05102419173D 38 40 0 0 0 0 0 0 0999 V2000 0.0276 2.6333 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3570 -0.0861 0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -1.2198 0.2372 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 -0.2637 -0.4854 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 2.1441 -0.8251 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 -0.5404 -0.8518 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 -1.5335 -1.3349 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 -2.6011 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1327 -0.1720 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 0.9843 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 0.6030 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 -0.7600 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -3.4947 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 -3.1215 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 1.4373 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 2.1704 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 0.9472 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 0.9450 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 1.4863 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 -0.0550 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 1.0130 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 0.0078 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3555 -0.5240 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 -2.6504 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 -1.4386 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -3.1236 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 -4.5179 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 -3.5380 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 -4.1354 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -2.4822 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 -3.1534 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 3.1376 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 0.9579 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 2.2709 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 -0.5036 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6708 1.4330 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6765 -1.9009 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3834 -1.9350 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 23 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 18 1 0 0 0 0 5 16 1 0 0 0 0 5 18 2 0 0 0 0 6 20 1 0 0 0 0 6 22 2 0 0 0 0 7 23 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 M END > 70817467 > 0.8 > 1 35 23 12 24 20 2 11 17 4 8 26 30 10 14 19 9 36 25 15 5 37 7 31 34 21 3 16 29 28 32 13 6 27 22 33 18 > 28 1 -0.57 11 -0.09 12 -0.3 15 0.57 16 0.16 17 0.09 18 0.47 19 -0.15 2 -0.57 20 0.16 21 -0.15 22 0.4 23 0.54 25 0.15 3 0.05 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.37 4 -0.57 5 -0.62 6 -0.62 7 -0.8 8 0.26 9 0.11 > 4 > 10 1 1 acceptor 1 2 acceptor 1 6 acceptor 1 7 donor 3 3 4 9 cation 3 4 5 18 cation 3 8 13 14 hydrophobe 5 3 9 10 11 12 rings 6 4 5 9 10 16 18 rings 6 6 17 19 20 21 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 043896BB00000001 > 56.1552 > 51.023 > 10090160 65 18333454265824098756 10366900 7 18334019405804756944 10616163 171 18343023315362670279 10693767 8 18270408179400025942 11069576 57 18340194207282698767 11545043 162 14620802595912522539 12107183 9 17692539914319960161 12236239 1 18272938223551730885 12553582 1 18059560391569005335 12730499 353 18114188557052962547 12788726 201 17918001542632452225 13009979 54 17842557349459445122 13083527 12 17897148153692385106 13140716 1 18336265756016788384 13167823 11 18342740689518781765 13533116 47 18411417298476532851 13836976 161 18333736849007594436 13911987 19 17970086615157868980 14576447 43 18341891909159528241 14863182 85 18341322341120797202 15183329 4 18343294839770405845 15250474 111 18342728620856534671 15342816 4 18343306941880229789 15348495 7 12175617426107546215 15375462 189 18343304747194269489 15537594 2 18272934942681916167 16993438 75 17899704745217640451 17134984 74 18191010391547584015 17138139 8 17984689267477252015 17492 89 18196373615366527983 17834072 33 18413390955844229581 18222031 100 17131539614290083237 18681886 176 17489869379602737460 19319366 153 18337667619998767510 200 152 18412265047294795761 20028762 73 18272370850452194030 20281475 54 18342173311269709049 20645477 70 18335138657096774858 21054139 6 18340484560214713982 21267235 1 18272380771066504925 21285901 2 17676199161286021773 21421861 104 18195540189889241810 2255824 54 18409735058439055420 235170 7 17530954787827350095 23559900 14 17344359838788679869 23598288 3 17843959235016298933 239999 70 18131073757590106500 25147074 1 18269844129101039537 25222932 49 18198622318994252543 2871803 45 18410295817547764172 3004659 81 18336543802987364051 3060560 45 18260833735039379228 312423 11 18269844129148187163 314194 84 18342176687477909595 33824 294 18334858316339499146 351380 3 17917710227853926599 4340502 62 17676489466562531403 46194498 28 17676206922392269541 474 4 18188496886196018684 5104073 3 18342458080802737153 6913067 236 17968365831835645364 7164475 11 18265895757070954672 7970288 3 17905041456694336019 9709674 26 18263373503071363811 > 436.69 11.56 3.15 1.09 13.7 2.22 0.16 0.99 -2.88 -3.97 0.43 0.06 0.38 -2.06 > 958.787 > 232.5 > 2 5 10 $$$$