25189271 -OEChem-04242411583D 47 49 0 1 0 0 0 0 0999 V2000 -2.7308 3.0196 -0.6469 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -3.6297 0.4472 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6268 -1.1808 -0.2961 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 1.1828 0.7156 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 0.4721 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 2.4095 0.6363 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 -1.1465 0.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 -1.3958 0.2373 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 1.0504 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 0.1718 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 0.7808 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 1.2587 -0.3522 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3867 -0.3346 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 -0.0535 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6087 0.5453 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 0.6047 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 2.1580 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8812 -0.2688 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 -1.8524 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4784 0.1618 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5873 0.4442 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0658 0.6334 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7360 -0.4413 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8449 -0.1588 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4192 -0.6016 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3724 -3.8294 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 1.7487 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 0.0395 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 0.8647 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5569 -0.9538 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 -1.0073 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7617 1.2118 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4173 1.1931 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 1.4817 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 2.9926 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7247 -0.9558 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1089 -0.8789 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 0.2818 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1764 0.7929 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 1.3159 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9646 0.0329 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8799 1.2310 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1837 -0.7859 -2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3792 -0.2806 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 -4.8949 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 -3.3346 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -3.4190 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 0 0 0 0 6 17 2 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 19 2 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 25189271 > 1 > 1 58 124 77 74 114 11 71 119 113 116 67 13 98 108 53 120 36 101 39 34 40 6 95 122 112 47 21 55 17 38 91 28 88 96 60 99 102 35 86 62 107 111 26 32 70 68 90 87 23 79 121 93 49 84 100 52 105 66 61 63 9 89 51 82 97 46 73 33 106 41 48 109 5 37 15 94 69 104 64 118 19 59 78 110 56 65 12 115 80 50 83 72 123 85 16 57 117 18 25 81 92 24 75 103 54 44 42 30 10 45 8 27 3 14 76 29 4 31 43 20 2 7 22 > 28 1 -0.29 10 0.11 12 0.43 13 0.37 14 0.41 16 -0.14 17 0.14 19 0.72 2 -0.33 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 0.19 26 0.23 3 -0.19 34 0.4 35 0.15 38 0.15 39 0.15 4 0.31 43 0.15 44 0.15 5 -0.87 6 -0.71 7 -0.57 8 -0.62 9 0.26 > 8 > 10 1 22 hydrophobe 1 26 hydrophobe 1 5 cation 1 5 donor 1 6 acceptor 3 4 7 10 cation 3 7 8 19 cation 5 4 6 10 11 17 rings 6 16 20 21 23 24 25 rings 6 7 8 10 11 14 19 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 01805B9700000001 > 47.1165 > 51.025 > 10076449 9 18131355220030373528 10299344 5 17346883355698377780 10319688 67 18269533054127603770 10674148 151 16773800289935395474 11135926 11 18409167688473936003 11963148 33 18334285492246780699 11991303 11 17822863094878252434 12107183 9 9511456736453558620 12236239 1 17632297891346114217 12553582 1 18270663325994323145 12596602 18 16916780829999429571 13402501 40 18261114102036197723 13540713 5 18050288068547140320 13631057 29 18343019960893050409 13968360 50 18114179705806302162 14123256 10 18334013895572472204 14617045 38 18411418415147132015 14767858 380 18410576184755144124 15461852 350 13912617064387336616 15537594 2 18202273707068354791 15849732 13 17749112210230958758 18681886 176 18334853939815836592 20028762 73 18131066051981349830 21150785 3 18113901568071486124 21267235 1 18273215317893791265 21304253 13 8070021160779879462 21344244 181 17846509114693808310 21344244 246 18339365163390076070 21521721 280 18340770433317265152 23035841 295 17489869336594827980 23559900 14 18260541260620041089 23569917 315 18337675209818597906 23576562 1 17896896541771165468 249057 3 18261116318439457620 283562 15 18270408170503980128 33382 64 15625949703455057084 335352 9 18411423947191142172 3737641 26 18270966713752039127 4258327 124 17896619434955607564 4325135 7 18409449184782740285 484989 97 18265058113994176378 5207 217 18260551125980052136 54039377 194 18202566215541437055 5486654 2 18411702089046553186 > 508.61 19.83 3.14 1.07 20.68 2.67 0.21 -1.12 7.77 -0.22 -0.18 -0.91 -0.1 -0.42 > 1050.716 > 298.6 > 2 5 10 $$$$