71542890 -OEChem-05102422133D 39 42 0 0 0 0 0 0 0999 V2000 2.2885 3.5019 1.9076 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 0.7908 -0.8999 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 -0.6733 0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 1.2932 1.1792 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 1.7118 0.3329 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 -2.8623 1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 -1.7847 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 -2.2621 1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 -1.0550 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 -0.3125 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 0.1332 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 -0.6672 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 0.7717 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -0.3029 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 0.4274 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 1.1406 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 0.5465 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 -1.5190 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3983 0.1437 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 2.0219 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 -1.8967 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3885 -1.0641 -1.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 1.9173 -1.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 -3.2925 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 -3.6762 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -1.3879 2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 -2.2527 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 -1.9599 2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 -3.0216 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 -1.2324 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 1.3553 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 1.9956 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -2.1839 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 0.7774 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 -2.8332 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 -1.3509 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4499 2.0648 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9170 1.7314 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 2.8325 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 4 20 1 0 0 0 0 5 17 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 71542890 > 0.6 > 2 1 5 6 3 4 > 28 1 -0.18 10 0.1 11 0.41 12 -0.15 13 -0.15 15 0.08 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.36 20 0.8 21 -0.15 22 -0.15 23 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 5 -0.62 7 0.37 8 0.14 9 -0.14 > 2.8 > 7 1 2 acceptor 3 3 4 11 cation 3 4 5 20 cation 6 14 17 18 19 21 22 rings 6 3 6 7 8 9 10 rings 6 4 5 11 14 17 20 rings 6 9 10 12 13 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0443A86A00000002 > 90.8683 > 35.718 > 10165383 225 17968668098912222157 10498660 4 17894629232292419205 11582403 64 17333307758423417976 11640471 11 15430038807111320222 11796584 16 17968101906897425946 12236239 1 15719395057473819998 12363563 72 17844829005101982182 12403259 415 18334581261095061273 12553582 1 17773342096332846126 12623949 98 17482023384744380359 12730499 353 18335424530774208915 12788726 201 17624716556877272216 13134695 92 17988652887005175148 13544592 145 18409172103626138511 13911987 19 18057908964407515140 13944108 23 17399509031995268157 13965767 371 16226036799833078038 14251757 17 18411145735635443090 14341114 328 14418143902446606957 14747281 78 18128279894054489693 15210252 30 17821733788666777428 15806764 133 18337125560644733793 1601671 61 17095525050455024717 1813 80 16701202801892760212 18186145 218 18409175406508723867 18915476 22 17915468400722356456 19784866 240 16200434632730442237 200 152 17275114907121781330 20626108 58 15195556897242157769 20645477 70 17917721222664437606 20693207 138 18196111025371340078 20832881 197 18197782106972687641 21033648 29 18260546736539878097 21756936 100 15141545635111997702 21792961 116 18266200404245274550 221357 26 18200872873109016581 22182313 1 18264212585394527915 22393880 68 18337379488265554543 23175994 123 18058189291984554022 23526113 38 18341900653913604490 23557571 272 18116439339011957627 23559900 14 18333741208594903430 238 59 18060416962519061206 3472631 163 17313393352096435022 46194498 28 18270405030391730439 495365 180 17916855949868241920 5161694 15 18410582794293139542 59025328 239 17131267935664328612 59755656 520 14057017026528466138 6049 1 18265912430064835186 633830 44 18339627976622674245 7399639 24 17550388878875399322 7471813 234 16630531717502379528 77492 1 15769514095918441362 7808743 9 17676491678375717373 9709674 26 18340208621224124223 9925002 15 15316602544682022608 9981440 41 17268602693150853768 > 454.39 9.44 3.01 1.88 5.91 0.95 0.01 2.9 6.13 -0.97 -1.69 -0.32 0.02 3.9 > 997.804 > 246.1 > 2 5 10 $$$$