51171978 -OEChem-05092409593D 45 47 0 0 0 0 0 0 0999 V2000 7.4977 2.5616 0.2055 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 2.3895 -0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -0.7395 0.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 -1.2210 0.1861 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 0.2895 -0.4026 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 -2.5557 -0.5902 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -2.1064 -0.9104 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 0.2454 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 -1.6557 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5892 0.7737 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9827 -1.1607 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 -1.7244 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9821 1.1714 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3311 0.5676 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 -1.7284 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4108 1.3893 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5197 0.5209 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 -1.0451 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 -0.1750 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0462 -0.4106 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 0.9070 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1516 0.4357 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 1.7533 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 1.5176 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 0.5746 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5929 0.6984 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 -1.2848 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 -2.7509 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 0.4306 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 1.8682 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9230 -1.4781 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9182 -1.6254 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -1.1699 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 -2.7713 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4179 -0.4336 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2290 1.4639 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3941 0.9278 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4650 2.4086 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4857 0.0731 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7372 -0.0672 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4893 1.5259 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 -1.2477 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 1.1232 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0198 0.2401 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 2.5927 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 13 2 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 M END > 51171978 > 0.8 > 2 55 16 74 17 57 65 67 4 3 24 73 30 66 63 18 5 42 13 35 61 49 25 41 50 39 12 60 28 11 22 44 53 45 36 43 64 69 51 68 29 58 70 37 62 33 32 47 52 72 59 19 1 6 27 54 23 15 56 8 48 7 9 40 26 31 14 20 21 46 10 38 34 71 > 26 1 -0.18 10 0.3 11 0.3 12 0.45 13 0.57 14 0.06 15 0.3 18 0.43 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 3 -0.28 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.66 6 -0.34 7 -0.34 8 0.27 9 0.27 > 6.2 > 6 1 2 acceptor 1 4 cation 3 14 16 17 hydrophobe 5 3 6 7 15 18 rings 6 19 20 21 22 23 24 rings 6 4 5 8 9 10 11 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030CD28A00000002 > 44.6767 > 30.447 > 10 15 17967816050642025585 10638233 991 17704352152536821953 10763959 59 18409735101594593188 11273773 42 17775297061754964393 11646440 116 18334585637208423465 12403259 415 18339371850511354162 12633257 1 16660363718500360086 12730499 353 18411706452211593146 12760667 363 8718827583435723411 12788726 201 16701744826707447851 12895836 83 18272929432059631279 12895837 130 18339643463551784348 13402501 40 18409446998982386228 13668630 136 11743838058364646253 13673619 4 9799695908962406810 13690498 29 17059200618395709335 13911852 28 8141819282562629528 14216079 64 9871747992710118765 14251751 18 8502363438813867213 14251764 30 9367355829581876628 14461889 52 17749118794184117979 14528608 73 18201996637989383878 14556957 393 16415494769254387024 14681490 219 17988924444380686625 15183329 4 16917352528057622273 15238133 3 17676490601335828084 15510800 12 8430330051660318336 15519825 34 15936981871807740377 1768 4 18340496650632315001 17857418 61 8646763396306602081 17980427 23 17822573922876653134 18335252 114 18131066018085490716 18608769 82 18337394941510419323 18643901 69 11527961070300235841 190975 80 7853574579027434484 19377110 9 16660645167839278827 20281389 69 18186800257690675328 21033648 29 18269265928399095720 21150785 3 17704066301304622695 21307412 95 11887669589837059981 21585481 104 15984563130025739712 221357 26 17775568620137367928 23016692 55 12751236995331942998 23198884 109 17131835352884566121 23522609 53 16988018093694414723 23559900 14 18271238430062328993 24771293 8 18260265244625898413 25122255 55 9943517536165791413 270888 7 18409163329282181332 2838139 119 18411129234629444142 2916195 48 18261110747333883995 3014063 24 10665233669944916777 34797466 226 17989210313482727343 3545911 37 18409452461990505983 4073 2 18260832626299955130 437815 12 9295289438976361199 46194498 28 17844814685343453062 465052 167 8142085373224721522 5104073 3 17967813804110620051 53794403 172 18189902096253063916 5385378 56 17967245369974656322 54039377 194 8358272458207848944 543368 44 18412824673439213669 59682541 35 18113911472571857513 59682541 52 16056605357145026684 5969126 39 18194400228951588067 6327066 14 18341048622954912164 > 464.12 21.03 2.51 1.02 2.6 0.14 0.13 -17.51 -0.65 -1.28 -0.05 0.27 0 1.58 > 970.515 > 265.8 > 2 5 10 $$$$