68588962 -OEChem-03292402203D 39 40 0 1 0 0 0 0 0999 V2000 2.8199 0.9098 -2.1325 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 1.0390 1.6000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8911 -3.6994 0.7139 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8606 3.0914 -0.2195 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 2.3685 1.6520 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 -0.4918 0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 0.9290 -0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 1.3969 1.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 2.8014 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 -0.9305 -1.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 -1.6699 -1.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 0.8586 -0.4507 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9124 1.3564 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 -1.5977 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -1.0802 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 -1.2857 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 -0.7870 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 0.0269 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 0.0986 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -2.9070 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 -2.5951 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 2.7704 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 -3.4058 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 1.7923 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2377 -1.2746 -2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9011 2.2856 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 1.2988 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 0.6598 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 0.2187 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 -2.9888 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 3.5149 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 2.8794 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2117 3.0107 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 -4.4253 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 -0.9701 -3.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3944 -2.3557 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1539 -0.7616 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 2.6629 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 2.0057 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 7 26 1 0 0 0 0 8 24 1 0 0 0 0 8 39 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 22 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 M END > 68588962 > 0.8 > 3 58 144 63 157 86 103 43 163 138 134 131 160 93 44 145 112 137 168 102 78 120 146 156 107 13 99 11 161 165 150 169 123 159 88 54 155 59 45 97 135 72 164 147 81 151 87 15 49 126 41 141 127 69 136 122 53 84 90 37 96 143 9 110 133 52 16 35 42 124 148 106 83 4 48 167 153 22 109 89 65 74 30 140 75 162 57 113 129 39 118 40 55 105 121 77 33 66 73 7 170 128 32 92 85 116 98 132 104 61 117 38 51 19 166 64 142 5 12 114 31 24 82 76 34 20 152 56 125 25 70 94 29 79 119 68 154 158 18 95 14 149 130 23 17 46 1 115 91 2 108 139 111 8 67 27 60 10 80 47 21 101 50 26 28 62 6 71 100 36 > 28 1 -0.29 10 0.31 11 -0.71 12 0.63 14 0.05 15 0.23 16 0.08 17 -0.15 18 0.12 19 -0.09 2 -0.12 20 0.19 21 -0.15 23 -0.15 24 0.66 25 0.26 26 0.96 29 0.15 3 -0.19 30 0.15 34 0.15 39 0.5 4 -0.34 5 -0.34 6 -0.36 7 -0.34 8 -0.65 9 -0.57 > 7 > 9 1 11 acceptor 1 22 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 24 anion 5 10 11 15 18 19 rings 6 14 16 17 20 21 23 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 041695A200000003 > 68.3431 > 45.739 > 10382601 240 17749104474831295418 11640471 11 18342181007766609755 12422481 6 17751618997884609208 12788726 201 17538558108260277538 13464514 151 18412550920555270990 13583140 156 17972891259251296211 13590594 115 17687749337788886922 13878862 14 17827900855424914285 13965767 371 17895185624078764124 14251764 75 18269850743520162417 14674994 50 13606696405607959372 14790565 3 18335428984502794916 14848178 96 18336257977071600204 14931854 50 18342736368412774852 14955137 171 17905338324859845514 17980427 23 17912050929431159282 20510252 161 17688031233699013178 20715895 44 17332521273182779825 20739085 24 17896045360335093988 21864079 5 18410858745920574577 22393880 68 18202280307837073892 22907989 373 17684940493364585254 23559900 14 17416968309601060454 23845131 108 18187370926275834851 283562 15 17828487199770193658 350125 39 17901394703447841778 38570 142 18196961918511462548 394222 165 18261948553171476018 469060 322 17899713524499304843 474 4 18334573512446798427 5048184 11 18410298020749961936 5252454 2 18341613681342273393 5895379 119 17201925812660950608 6034566 193 17897181301538196076 6328613 192 18116152363337961348 633830 44 18338800017874735055 7808743 9 18190747620947465708 84936 182 18412536604959742626 9981440 41 18266728272325541226 > 483.55 9.52 4.17 1.49 0.9 1.28 -0.35 -8.91 -2.69 0.05 1.09 0.47 -0.29 -2.07 > 1013.41 > 276.2 > 2 5 10 $$$$