70679348 -OEChem-04262404393D 73 77 0 1 0 0 0 0 0999 V2000 -6.2472 -2.0513 1.7834 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 0.6702 -0.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 1.3342 -1.9616 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3282 -1.7352 -1.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4728 -1.7961 0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 -4.3452 -1.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 0.0198 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 2.5848 -0.0488 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1170 1.6366 -0.4358 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 2.8479 0.4247 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6375 2.0267 -0.3885 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4823 4.3656 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4147 4.6821 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 3.7724 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 2.0548 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7266 1.4552 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5865 0.0334 0.6257 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1065 0.2304 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6081 0.4947 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 1.6431 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0359 0.1534 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4744 0.8801 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 1.2868 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 1.9984 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 1.4940 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -1.4061 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 -0.8247 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4192 -0.6733 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9177 0.4206 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3019 -0.7336 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 -2.2214 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 -1.9075 1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7902 -0.7418 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 -3.5382 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 -3.2244 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 -4.0397 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 -1.7327 -2.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 -5.1142 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 2.6305 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 2.4389 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 4.8888 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 4.6870 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 5.7380 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 4.4169 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2928 4.2605 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 3.5409 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 1.3681 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 3.0663 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 0.4694 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2581 1.3745 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 -0.7608 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 -0.0450 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 1.2035 2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 0.0025 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 0.9964 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 2.1871 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 2.9166 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 2.2207 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6756 2.3897 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5644 -0.5417 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9025 -1.6247 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 -1.7417 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0004 0.5148 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 -1.2859 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -3.6147 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -5.0642 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3738 -1.8700 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 -1.6807 -2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 -2.6164 -3.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 -0.8475 -3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 -5.6867 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 -4.4607 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -5.8132 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 20 2 0 0 0 0 4 31 1 0 0 0 0 4 37 1 0 0 0 0 5 33 1 0 0 0 0 5 67 1 0 0 0 0 6 34 1 0 0 0 0 6 38 1 0 0 0 0 7 33 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 20 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 17 49 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 19 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 2 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 30 2 0 0 0 0 27 62 1 0 0 0 0 28 33 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 32 64 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > 70679348 > 1.2 > 2 59 64 69 44 62 21 34 10 63 33 56 13 39 68 46 24 31 54 29 61 52 65 48 12 43 23 38 36 32 26 60 57 45 67 8 25 40 49 27 15 41 5 42 30 53 9 66 37 47 17 51 11 28 6 20 58 18 4 55 50 1 7 19 22 14 16 35 3 > 40 1 -0.18 10 0.37 11 0.28 14 0.37 15 0.06 16 0.1 17 0.57 18 -0.14 2 -0.56 20 0.57 23 0.3 24 0.3 25 -0.15 26 -0.14 27 -0.15 28 0.06 29 -0.15 3 -0.57 30 0.18 31 0.08 32 -0.15 33 0.66 34 0.08 35 -0.15 36 -0.15 37 0.28 38 0.28 4 -0.36 5 -0.65 59 0.15 6 -0.36 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.5 7 -0.57 8 -0.84 9 -0.66 > 10.4 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 5 7 33 anion 5 8 10 12 13 14 rings 6 16 18 25 27 29 30 rings 6 26 31 32 34 35 36 rings 6 9 19 21 22 23 24 rings 7 2 8 10 11 16 17 18 rings > 38 > 2 > 1 > 0 > 0 > 0 > 1 > 1 > 04367B3400000002 > 133.2033 > 66.1 > 11135926 11 18337386021206886533 11377469 6 17676200291084369004 11513181 2 18198334053093887710 12156800 1 16410924052309751101 12633046 712 17464543374987506099 12788726 201 18262535787102090268 131258 38 17102852462077879227 13383668 90 15140680280637726387 140371 6 17189249397265349945 14659021 117 18267568286614111032 14725015 67 18408325510117785265 14866123 147 18341049734977538303 15131766 46 15794292789168087596 15361156 5 18263649623152037016 15419009 47 18341044130757256930 15439362 3 17542499431859366117 15815584 197 18118715217251522843 16728300 4 18113612379148948035 19311894 1 18267575995774939487 3178227 256 18048057422032775059 3298306 158 18339361842551732797 3383291 50 18413111649704898450 3504750 166 18128251379508473711 4017518 198 18196084448820620670 5080951 261 17631996624901309740 5085150 59 18337669698868141352 508706 21 18343588460614060038 5265222 85 18409732876796454048 563151 74 15338854061599297716 57527293 21 17845653801789426196 6669772 16 18058733481262663222 9896288 288 18268995280217923273 > 738.71 15.82 6.11 1.73 35.44 1.67 0.69 2.14 -6.14 -6.91 2.12 -0.58 1.23 -0.65 > 1575.556 > 408.3 > 2 5 10 $$$$