67193739 -OEChem-04162407293D 66 69 0 1 0 0 0 0 0999 V2000 -4.7155 -1.8358 2.5077 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2986 -0.1376 -2.3642 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 2.4479 -1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 2.3201 1.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 -0.2688 0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 1.4001 -0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5571 1.1668 -0.5222 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 0.6659 0.4193 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9467 -0.2367 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7405 -1.5717 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 -1.6621 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 1.3208 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 0.0871 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 -0.9392 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 -0.5960 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6192 2.4387 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 0.7442 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 1.6951 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 1.9701 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 -1.6527 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 1.2680 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 3.4729 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 3.2184 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 0.7339 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 -2.1600 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 -2.1619 -1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 1.1158 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 0.3555 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3787 -3.1765 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 -1.6388 2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 -3.1784 -1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5997 -0.7092 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 0.0511 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -3.6858 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4029 -0.8613 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5666 1.4259 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 -0.3533 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9652 0.1464 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2104 -1.5563 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 -2.4126 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 -2.2355 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 -2.1525 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 0.6392 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 1.6825 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 -1.9896 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 2.8511 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6091 2.7580 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 4.1960 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 3.0977 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 4.0468 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 4.1358 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 3.5153 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 2.6454 2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 -0.0602 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.3714 -2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 1.5447 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 -1.7929 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 1.8108 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 0.4508 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8812 -3.5841 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 -2.1549 2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 -0.5749 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -1.7907 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -3.5772 -2.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -4.4772 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1024 -1.6922 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 46 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 18 47 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 26 57 1 0 0 0 0 27 33 1 0 0 0 0 27 58 1 0 0 0 0 28 32 2 0 0 0 0 28 59 1 0 0 0 0 29 34 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 34 2 0 0 0 0 31 64 1 0 0 0 0 32 35 1 0 0 0 0 33 35 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 67193739 > 1 > 1 47 35 21 50 38 67 37 60 30 61 45 62 71 22 3 63 74 59 48 18 70 53 44 34 20 26 36 4 55 17 49 32 14 24 69 9 73 31 72 42 39 68 43 54 65 58 33 23 15 29 8 51 16 10 40 66 57 13 5 41 46 12 52 6 19 28 27 25 56 11 64 7 2 > 39 1 -0.18 11 0.37 12 0.28 13 0.41 14 -0.15 16 0.2 17 0.12 18 0.16 19 0.57 2 -0.18 21 -0.14 24 0.3 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.14 31 -0.15 32 0.18 33 0.18 34 -0.15 35 -0.15 4 -0.57 45 0.15 46 0.4 47 0.15 5 -0.84 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 64 0.15 65 0.15 66 0.15 7 -0.48 8 0.37 > 8 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 3 16 22 23 hydrophobe 3 5 6 13 cation 5 5 8 9 10 11 rings 6 20 25 26 29 31 34 rings 6 21 27 28 32 33 35 rings 6 6 13 14 15 17 18 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 04014B8B00000001 > 149.5017 > 45.671 > 10119406 146 18341622456477534646 11007060 377 18334300859908056824 11135926 11 18335694980717343197 11488393 25 17558278622039954823 11513181 2 17986394386826672751 11578080 2 17273119435667897466 11607047 403 14972305687360831535 12156800 1 16330412537527468571 12788726 201 18131918147865308744 131258 38 17032201165013671347 13140716 1 18197219371635768810 13811026 1 18333731334206730763 14068700 675 17988632017880851353 14787075 74 18272649039103371177 14790565 3 18338518526308504828 14856354 85 17989485255508200023 15183329 4 18272652355308689134 15328829 1 17896336868751008652 17492 54 18340196471415576887 17980427 23 18041575658372867501 19958102 18 18059861649271174350 20197701 30 18338793395351123050 20775438 99 15900328728537185975 21796203 349 18051164619922466753 23559900 14 18187080706687959409 23569943 247 17058383470708169350 3383291 50 18342171146944379978 392239 28 18342187669508832281 4258327 124 17895204350231374148 4403749 210 18339068316282145272 469060 322 14117528687306886651 484989 97 18122331640097894471 5171179 24 17626405431912215694 6009941 240 17312818286156731427 70251023 43 17331389282674831167 7226269 152 18408603694790571371 9896288 288 17844252826211744545 > 697.34 15.1 3.91 1.83 19.63 0.36 -0.18 -1.59 0.27 -2.27 0.05 -2.63 0.55 -0.43 > 1487.971 > 391 > 2 5 10 $$$$