6603856 -OEChem-05072407053D 52 54 0 1 0 0 0 0 0999 V2000 -6.0501 1.4562 -1.8943 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.7025 -0.2767 0.2829 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 -1.8338 -0.8574 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 -0.7110 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 -2.6457 -0.7192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 1.9528 -0.1398 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 -1.1208 -0.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 -1.7541 0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -0.0866 0.3550 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6778 0.8932 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -0.7275 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 2.7631 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 2.9021 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 3.9905 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 4.0840 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 -2.1946 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 -2.8022 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0786 -1.0475 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 -1.7752 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7095 0.0656 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -0.0091 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8754 0.6669 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9093 -0.7550 1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4794 -0.6559 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2665 0.5963 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 -0.8252 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9790 -0.1497 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 0.4568 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 1.3046 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 0.3622 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 -1.2474 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 0.0148 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 2.2705 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 3.0625 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 3.2201 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 2.4904 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 4.8927 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 3.8679 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 4.0102 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2589 5.0343 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2629 -2.9795 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -1.7555 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -3.3385 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 -3.5216 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 1.0345 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 -0.0145 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 1.2457 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 -1.2876 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -0.5811 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8857 0.2376 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9817 -1.5363 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 -1.4119 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 27 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 19 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 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 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 M END > 6603856 > 1 > 1 142 53 128 120 16 18 137 186 27 157 160 171 152 65 158 81 122 132 70 29 172 180 13 97 74 190 184 85 174 55 87 91 21 164 173 40 129 124 144 121 47 95 149 26 189 175 80 130 72 151 115 99 113 148 50 75 84 30 162 20 155 83 145 191 36 107 17 131 105 96 88 143 12 56 139 24 10 111 78 31 153 89 156 179 92 14 140 23 66 163 49 52 147 2 117 35 104 64 127 39 34 161 187 42 119 154 106 45 138 25 90 98 44 94 176 82 110 123 68 170 59 167 168 77 38 33 22 188 7 150 118 11 116 73 112 63 28 71 114 4 6 69 181 101 166 5 58 134 57 19 136 15 48 67 103 60 177 62 93 183 8 76 141 159 43 3 108 125 146 126 165 61 46 51 79 133 86 185 135 178 9 102 182 41 37 109 32 54 169 100 > 28 1 -0.18 10 0.27 11 0.3 12 0.27 13 0.27 16 0.3 17 0.3 18 0.57 19 0.78 2 -0.18 20 0.2 21 -0.14 22 -0.15 23 -0.15 24 0.28 25 0.18 26 -0.15 27 0.18 3 -0.57 4 -0.43 47 0.15 48 0.15 5 -0.57 52 0.15 6 -0.81 7 -0.66 8 -0.66 9 0.3 > 9.2 > 6 1 3 acceptor 1 5 acceptor 1 6 cation 5 6 12 13 14 15 rings 6 21 22 23 25 26 27 rings 6 7 8 9 11 16 17 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0064C45000000001 > 54.4879 > 30.447 > 10 15 18334290972845888202 10162869 55 18272078414971787599 10319926 262 17458619047491571585 10411042 1 18194968435986748934 10763959 59 18410286974262881749 1100329 8 18340488962878192538 11045977 3 18113625603147666851 11421498 54 13407070349931297540 11545043 162 17531256054176786931 12166972 35 18131630054391091355 12236239 1 17060334081460260915 12403259 415 17894908521626518157 12516196 113 18339923714832346722 12616971 3 18059852870837354399 12730499 353 18267033928010182857 13533116 47 18411984684973116673 13583140 156 18260548892729583243 13590594 115 18339079294239562016 13878862 14 18264469806944229869 13899415 154 18410302402397000782 14170010 4 18412823586284778952 14251764 38 18336825295814292197 14849402 71 18409737291368823432 14955137 171 18412271614626890834 15081414 286 18342743966679393326 15419008 47 18040434361345749053 15439362 3 18265614463147547664 15840311 113 17632293497710225336 15849732 13 18131068221482860982 15927050 60 17980484782973973742 17844677 252 18409736132402425545 18365409 1 16987981921221957078 18681886 176 18272081699746309594 18785283 64 18262805180556771804 21033648 29 17701799017300580947 21033650 10 15194749877282752491 21365058 113 18338813203840532708 21709351 56 18412819192660290583 21792961 116 18116151078810443214 22122407 14 18271261443377868025 23559900 14 18410288095497110299 24771293 8 18129925893763759824 25147074 1 17987794249738214719 3178227 256 18409736148722731370 3411729 13 18115588291870405416 350125 39 18408605863680601068 5104073 3 18261966232168768483 5252454 2 18125441058094735169 57124632 79 18267861855802489616 57724786 102 18410863166027985081 67856867 119 18341894129968863211 6823239 73 17240483606656678829 9981440 41 17692522734529891144 > 526.84 16.11 3.94 1.24 19.28 3.91 0.1 -0.99 0.18 -7.99 0.31 1.14 0.3 1.46 > 1080.943 > 305.3 > 2 5 10 $$$$