69071897 -OEChem-04262419523D 61 62 0 1 0 0 0 0 0999 V2000 -7.5609 -2.1237 0.8613 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 1.5595 -1.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 -1.5021 1.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 0.6168 -0.0033 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2141 1.6314 -0.2911 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 0.3554 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 -1.6104 -0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 0.7757 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 1.8632 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 0.4529 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 1.5618 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 1.2532 -2.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -0.5539 -1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 1.4954 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 1.2513 0.5816 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6193 -0.0324 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 2.5544 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 0.7044 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6541 -1.4161 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 2.2945 2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 3.2665 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0221 0.0576 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8729 -2.0630 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -0.9694 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0569 -1.3261 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -2.9876 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 -3.9184 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4829 -3.1909 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 1.9235 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.8512 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 -0.5242 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 0.5019 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 2.5314 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 1.4429 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 2.1793 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 1.4506 -3.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7255 0.5044 -2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -0.4206 -2.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 -0.9562 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 -1.3200 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 0.7084 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 3.2232 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 0.6665 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7891 1.7838 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -2.0107 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 3.2378 2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 1.7833 3.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 1.6761 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 4.1910 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 3.5648 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7285 2.6648 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9366 0.6447 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8851 -3.1418 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 -1.1086 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 -3.2203 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 -3.7138 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -3.7913 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 -4.9660 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7352 -2.9651 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 -2.5316 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 -4.2242 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 24 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 6 43 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 23 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 M END > 69071897 > 1.2 > 1 110 26 183 3 12 7 10 4 196 89 189 164 139 177 133 82 69 188 176 118 113 30 119 156 99 178 195 121 128 191 94 171 65 142 27 68 184 158 152 6 58 150 107 15 114 131 33 155 40 102 123 147 192 166 76 51 193 14 16 20 126 111 163 148 54 174 137 78 35 160 56 117 62 136 180 112 161 98 104 179 122 81 167 2 53 145 109 72 17 90 172 146 103 165 88 187 61 49 38 157 95 79 170 153 77 45 24 36 37 127 83 197 124 194 149 100 39 129 84 143 66 85 86 87 182 106 96 141 59 154 92 144 101 44 8 168 186 60 140 22 47 50 162 13 19 80 21 108 42 130 25 135 9 125 52 74 97 64 93 34 23 71 63 18 169 159 198 175 43 138 41 181 185 115 120 91 57 132 67 173 48 73 28 116 134 32 31 70 11 190 5 105 151 46 75 29 55 > 27 1 -0.18 10 0.37 11 0.3 14 0.57 15 0.36 16 0.1 18 -0.15 19 -0.15 2 -0.57 22 -0.15 23 -0.15 24 0.69 25 0.18 26 0.3 3 -0.57 4 -0.84 43 0.37 44 0.15 45 0.15 5 -0.66 52 0.15 53 0.15 54 0.37 6 -0.73 7 -0.73 8 0.37 9 0.3 > 9.2 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 1 7 donor 3 17 20 21 hydrophobe 3 26 27 28 hydrophobe 3 8 12 13 hydrophobe 6 16 18 19 22 23 25 rings 6 4 5 8 9 10 11 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 041DF41900000001 > 85.7678 > 50.795 > 11135609 12 18336817650671583808 11135926 11 18199453528504939628 117089 54 17983025457514291830 12107183 9 18126860295946895305 12342043 65 18335421240116811502 12596602 18 17702389635886802107 12623949 98 18412554210025602870 12633257 1 16343696642891019926 12788726 201 16988577822011316785 12892183 10 18270962448749547281 13073987 5 18272092729781430297 13150687 139 17097234929256178052 13402501 40 18334861575977746314 13533116 47 18342460369629843771 13540713 4 18261656100469391980 13583140 156 18128804412898924593 13673619 4 18262244322110011782 13782708 43 18334012792140715739 13955234 65 18200588211519695816 14251740 57 18408322202596945026 14251764 30 18264489482147454614 14347424 109 18201723959622692993 14556957 393 13984652629854859143 14910302 57 18186515518902738687 15475509 35 18341899609957002658 16990366 60 18262792957539570042 17492 89 18412545388125768904 17859628 70 18412265051837280138 1813 80 16515678983670283237 19315958 150 18337675342850554147 19319366 153 17914050056614265480 20505436 4 17415842646424048476 21033650 10 16661206923370123268 21049683 271 18410860941757009204 21130935 74 18341338894336401419 21344244 246 18261123968002773084 21641784 216 14851875951142801439 21682296 61 18409455761100759651 21716022 299 18265637432896339764 23559900 14 18259704493057058461 25222932 49 17772186676524687655 3421961 26 18413670201912053888 3886686 26 17051636763906022443 4340502 62 18199467847276915401 437815 12 18339364050223023090 46194498 28 17894353293681449612 465052 167 18343025475525186598 5104073 3 17988934366292756073 56633871 153 17916861318335165350 57816373 69 18272933817089476127 7970288 3 18267869380733170834 86090 222 18041000647919255258 8863177 126 18408321068899833806 > 546.43 16.06 4.04 1.69 11.86 2.45 -0.49 14.66 4.51 -8.26 0.03 0.03 -0.88 2.85 > 1107.977 > 320.1 > 2 5 10 $$$$