44494269 -OEChem-04162410353D 74 77 0 1 0 0 0 0 0999 V2000 2.9413 4.4539 1.5505 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 5.3461 4.4639 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -2.5210 7.7238 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 -0.8270 -2.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -1.7399 -5.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 0.5554 -5.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 -2.4554 1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 0.3744 -4.8034 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7764 1.6090 0.2312 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0418 -2.1770 -0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 -2.2207 2.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 1.5640 -2.7381 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7749 0.4392 -1.6806 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5389 1.2971 -3.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 0.6121 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 0.9801 -5.9816 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4309 2.9310 -2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 -0.9981 -4.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -1.5290 -2.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -1.6300 -3.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 0.3616 -6.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 0.8251 -7.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 1.0513 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -2.2019 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 2.1210 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 -2.4009 -3.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 2.1260 2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 -2.9565 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 -3.0548 -2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 2.7365 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 2.5115 3.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 -2.3010 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 3.7327 2.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 3.5074 4.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 4.1181 3.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 -2.2979 3.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 -2.1968 4.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 -2.4746 4.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -2.2724 5.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -2.5499 5.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 -2.4488 6.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 1.6284 -3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 0.4395 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 2.2280 -4.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 0.9092 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 0.9167 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -0.3369 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 2.0490 -5.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 3.6954 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 3.2740 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 2.9258 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 -0.7085 -6.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 0.8593 -7.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 1.4424 -8.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 1.1587 -6.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -0.1988 -7.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 0.4307 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 0.3890 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8823 2.9276 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6435 2.5589 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 1.3365 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -2.4999 -4.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2185 -3.5258 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -3.6574 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -1.8580 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 0.1694 -5.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 2.4167 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 2.0435 3.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 3.7952 5.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 -2.0955 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 -2.0578 3.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -2.5609 3.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 -2.1933 6.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6429 -2.6870 6.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 35 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 66 1 0 0 0 0 7 32 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 10 24 1 0 0 0 0 10 32 1 0 0 0 0 10 65 1 0 0 0 0 11 32 1 0 0 0 0 11 36 1 0 0 0 0 11 70 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 28 2 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 29 2 0 0 0 0 26 62 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 30 67 1 0 0 0 0 31 34 2 0 0 0 0 31 68 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 38 40 2 0 0 0 0 38 72 1 0 0 0 0 39 41 2 0 0 0 0 39 73 1 0 0 0 0 40 41 1 0 0 0 0 40 74 1 0 0 0 0 M END > 44494269 > 1.2 > 1 16 18 13 30 8 6 2 27 29 15 5 28 11 32 31 19 24 23 26 17 9 12 10 14 20 22 7 33 21 4 25 3 > 51 1 -0.18 10 -0.55 11 -0.55 13 0.28 14 0.3 15 0.27 16 0.3 18 0.54 19 0.08 2 -0.18 20 0.09 21 0.28 23 0.41 24 0.12 25 0.27 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 -0.15 32 0.69 33 0.18 34 -0.15 35 0.18 36 0.12 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 0.19 5 -0.57 6 -0.68 62 0.15 63 0.15 64 0.15 65 0.37 66 0.4 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.37 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.66 9 -0.81 > 11 > 11 1 10 donor 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 cation 6 19 20 24 26 28 29 rings 6 27 30 31 33 34 35 rings 6 36 37 38 39 40 41 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6EDBD00000001 > 140.3908 > 55.871 > 11445158 3 15601635107560833134 11578080 2 15729172855265824475 12107698 1 15599947318251438967 12166972 35 15601916603474557075 13560911 43 15743784329780101717 14068700 675 15606703898850952625 14117953 113 15249794770811433998 14415361 192 14519917877221234545 14849402 71 15812182792023037442 15001296 14 15528733178248925491 15021287 119 15672287508147079055 15439362 3 15665534337641634536 15444296 7 15244723848822169818 17627616 140 15739281962877008528 18336668 15 15461178041461482275 20642791 178 15603044779666756167 20764821 26 15316219605429410772 22899556 105 14517958904147405246 244849 19 15875535458478785773 338550 245 15241905774723716463 463206 1 15315937035209905831 469060 322 15748289020445438171 5081480 168 14946637278861525786 > 796.83 15.17 6.51 2.44 3.88 5.45 -0.11 -5.48 -2.09 -11.93 4.25 0.38 0.86 -4.91 > 1683.062 > 447.6 > 2 5 10 $$$$