9571004 -OEChem-05052418583D 60 63 0 0 0 0 0 0 0999 V2000 11.2377 -1.5345 -1.1432 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 -2.9111 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 1.6942 1.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 0.1223 0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7031 -0.3340 -0.5324 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3793 0.6485 -1.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 -0.5981 1.2242 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 0.0357 0.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 0.8347 0.6786 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4868 -0.7902 -1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0931 1.0302 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2711 -0.4047 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9885 -0.7154 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5948 1.1062 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4742 -0.4641 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 -0.5299 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 -0.5581 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8111 0.7179 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 -1.7586 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 0.5207 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 -1.3939 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 0.1920 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 0.8794 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 0.9865 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 2.2177 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 2.2872 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2251 0.3780 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3536 1.1760 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -1.0116 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5945 0.5848 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5784 -1.6028 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7068 -0.8047 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2377 -1.8330 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2543 -0.1918 -2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5662 1.3543 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8419 1.7443 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0461 -1.3238 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9401 0.4307 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2437 -1.4301 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5336 -1.0211 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8256 0.5092 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8487 2.1483 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6684 0.4163 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7763 -1.3434 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 0.3354 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7447 -1.4202 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 -1.4403 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 0.3340 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0985 0.0745 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1063 1.7461 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3931 0.4185 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 -1.7880 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -1.7473 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -0.9038 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 3.0447 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 3.1840 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2987 2.2610 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4822 -1.6674 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4655 1.2188 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6516 -2.6868 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 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 20 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 2 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 9571004 > 1 > 1 143 108 98 102 16 117 185 188 14 150 206 180 189 159 152 65 97 169 149 88 100 11 29 128 176 148 165 174 104 107 42 2 8 9 131 60 173 93 112 153 35 40 157 31 139 140 95 52 183 72 163 141 161 85 119 22 155 156 126 168 73 55 61 105 6 122 86 96 203 49 190 92 15 87 171 101 191 94 129 109 89 75 113 144 12 182 24 118 51 167 66 48 39 41 3 111 204 56 82 136 201 186 187 13 202 62 142 133 154 146 81 99 208 36 83 4 54 79 194 34 116 158 120 38 160 147 127 21 137 19 69 132 47 63 184 166 138 44 103 172 23 45 50 135 175 130 37 53 18 90 68 17 115 177 145 58 110 162 193 123 27 71 121 74 196 164 10 78 7 192 198 199 178 43 76 84 25 125 151 33 64 20 5 200 205 170 70 91 30 46 67 59 207 28 181 80 32 26 197 195 124 114 106 134 179 77 57 > 37 1 -0.18 10 0.27 11 0.27 12 0.27 13 0.27 14 0.27 17 0.3 18 0.27 19 0.57 2 -0.57 20 0.69 21 0.36 22 0.47 23 0.05 24 0.09 25 -0.15 26 -0.15 27 0.05 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.18 4 -0.28 5 -0.81 54 0.06 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 7 -0.42 8 -0.3 9 -0.51 > 9.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 9 acceptor 5 4 23 24 25 26 rings 5 7 8 19 20 21 rings 6 27 28 29 30 31 32 rings 6 5 6 10 11 13 14 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00920ABC00000001 > 55.292 > 50.753 > 10 15 13623524658941272081 10162869 55 16773800303363336856 10165383 225 18040149622478346099 11061554 47 18186511116430398828 11409948 35 17241319176266515298 11409948 41 18059293159031721382 11409948 8 10375864177928763382 11534866 41 14117523126131198212 11828042 53 17058381276549937969 12089408 11 16917077667662863680 12522641 33 18410293597087264519 12539745 222 14476969969677818683 12741549 16 12823297906071795851 13150687 139 18335138700342256435 13740195 50 9511463316438615879 14117953 113 18187088364656073700 14150022 121 11675144961608689423 14918687 75 10953748820204464513 15183329 4 18334021588876985402 15247644 1 15770059431989280949 15392192 104 13190337972218317577 155225 1 15140679180930581615 15690457 1 17203331105276460790 15706992 2 15213022639697221469 15773216 30 18188484658066223883 16728433 110 11815891258371741899 16992610 120 17240484710911582115 1754911 235 18335416885779596079 18335252 98 10375878467696660376 19315958 150 12685084874078999176 20156587 128 17988645147774586753 20501277 279 9439401320370205694 21095123 145 15502381154045764889 21102433 48 16630525116222230542 212700 22 15698001851263659005 21792934 111 18413386558910892904 21792961 116 18202005443706406859 21895431 317 16056605309969205846 232437 2 17917711310222666853 23399689 5 17022904540955386773 23524908 199 18411699864179894254 23559900 14 18267870656933992248 23576562 1 17970906894071226861 3092352 35 17489868264356458015 335352 9 18409733963274960712 3633792 109 18409451384127768906 3711267 37 15574437608930916292 3991529 128 14490477473670978735 42767 2 18413671300848642948 4339292 15 15267342916772568601 4353968 344 18131073692707083345 474113 269 17989210322484157238 5719381 82 15123509229337855527 57828716 8 16702019752181025894 58083652 198 17489032660039023664 58902169 19 18129938000728396045 59521099 67 17775564278079238384 59521660 218 17822289020922404195 59682541 35 10952052255954682300 6081469 158 18260830402039366356 6126387 218 10735886071744504675 9663363 56 12391514175253039075 > 617.9 46.97 1.93 1.28 36.05 0.08 0 1.49 -28.14 -2.57 0.26 1.55 0.37 0.69 > 1301.757 > 350.6 > 2 5 10 $$$$