67034757 -OEChem-04182413393D 46 48 0 1 0 0 0 0 0999 V2000 -4.8800 2.8928 -0.7109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4384 -2.2286 -0.0259 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 -1.8238 -0.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 0.1152 0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 -0.9266 1.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 -0.8332 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -0.3991 -0.0718 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0666 0.4341 -1.1438 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1340 -0.4413 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5253 -0.0352 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 1.5213 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 -0.0738 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 0.0965 0.2578 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9084 1.7032 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3419 0.8289 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 -0.6622 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.3536 -2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 -0.4622 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8632 -1.4210 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 0.8718 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4925 1.2470 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 -1.0457 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 0.2883 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -1.4299 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 1.4919 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1805 0.5369 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 -1.1072 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0775 0.6340 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 -1.0344 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 2.0539 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 1.9676 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 0.7975 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3217 0.9384 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2385 -0.4643 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 2.7596 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 1.4528 2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 0.0925 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 1.4443 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 -1.8750 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 -0.6820 -2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 0.9282 -3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 0.7623 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -1.7954 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -2.4614 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4114 1.6504 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5393 0.5810 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 39 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 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 16 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 23 46 1 0 0 0 0 M END > 67034757 > 0.8 > 1 84 8 95 73 70 109 107 40 114 44 93 100 130 35 141 145 98 105 139 134 135 69 96 46 124 17 144 50 42 71 30 118 51 81 79 61 12 85 104 140 101 90 116 14 21 59 39 43 65 92 26 32 78 131 87 47 36 63 138 58 54 48 75 117 137 28 72 133 89 108 91 49 80 45 132 56 74 2 94 99 143 125 112 15 57 123 126 102 119 31 103 62 10 111 5 66 88 68 120 86 27 13 64 7 136 25 23 122 9 142 34 4 24 83 127 19 115 53 76 16 97 77 113 52 20 129 110 33 128 38 60 11 67 18 55 6 106 22 82 41 29 3 37 121 > 23 1 -0.18 11 0.3 12 0.27 13 0.43 16 0.57 18 0.1 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 0.18 23 -0.15 3 -0.57 39 0.36 4 -0.66 43 0.4 44 0.15 45 0.15 46 0.15 5 -0.9 6 -0.87 7 0.3 9 0.27 > 5.2 > 8 1 3 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 18 19 20 21 22 23 rings 6 4 11 13 14 15 16 rings 6 5 7 8 9 10 12 rings > 23 > 0 > 3 > 0 > 0 > 0 > 1 > 4 > 03FEDE8500000001 > 54.1815 > 40.596 > 10366900 7 18335139838914512139 10595046 47 18040716982445204686 10912923 1 17603581915739618305 11089746 13 15357692015587143543 11646440 116 17346604100808458754 11963148 33 18340480157827003703 12107183 9 17319278814570282961 12166972 35 18335142020214754596 12236239 1 18186800266971628570 12403259 415 18272925046808215049 12516196 113 17060339634446357904 13533116 47 16153699887583033984 13673619 4 18272092760114804187 13685833 64 17203615908135563431 13782708 43 18129662040785241239 13862211 1 18131070437464621250 14251752 14 18334574599263252848 14251764 18 17458344152626031206 14840074 17 15554446301611090828 15183329 4 17312821572159809126 15788980 27 18113620079486966259 17844677 252 18410576218935859113 1813 80 15554183530858199641 19489759 90 18408885131397231115 200 152 16128658522248642176 20645477 70 17489591202891677001 21033648 29 16128081261643721163 21033650 10 18118429270585914620 21150785 3 18337114561665803964 21267235 1 17988932196780240035 21279426 13 18199189490377863806 21623969 137 16773803614192428407 21709351 56 18341603833124221021 221357 26 18272649074090720625 22224240 67 15338826578873885078 22393880 68 18272082803737007449 2297311 6 18408888473514692567 23081809 10 17749107777223354546 23198884 109 17676207978974932841 23402539 116 17967530151426974197 23522609 53 18192744269765994257 23536379 177 17894347761515470154 23559900 14 18340196484321792137 23569914 152 15761908473146914597 23569943 247 15503760915941131216 2838139 119 17022911150646551452 3004659 81 18261111829914010834 3009799 131 17703785890678383328 314173 85 17132120134295264848 34797466 226 18130517425885941332 46194498 28 18201164368001686525 474 4 15864643871791506444 5104073 3 15141255398655827496 5283173 99 18342454799047471472 542803 24 17385723599654461031 59755656 520 16008754602387654577 7495541 125 18335983159388974881 7808743 9 18042682802690414709 8272917 22 17458346287204068394 8863177 126 18125443261740181499 > 456.26 15.96 2 1.44 2.02 0.65 0.31 -3.26 3.17 3.86 0.02 -2.06 0.44 0.31 > 938.33 > 262.7 > 2 5 10 $$$$