46948028 -OEChem-03282409213D 33 35 0 1 0 0 0 0 0999 V2000 -6.8919 -1.9822 0.0129 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 -2.8976 0.7901 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5121 -1.9973 -1.1902 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2409 2.7836 1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 0.6522 0.6687 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 2.2987 -0.6508 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 1.4722 1.0645 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3640 1.5028 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 0.5337 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 0.9230 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 0.2189 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 1.9424 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 -0.7807 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 0.9932 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 0.8679 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 -1.1108 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -1.6357 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 0.1383 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -1.1762 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 0.1873 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2149 -1.7914 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3909 -1.1424 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 1.1382 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 -0.0417 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 2.4419 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -1.1517 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 2.0107 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1294 1.9054 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -1.6475 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 0.4948 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 3.3399 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2587 0.7059 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 -2.8281 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 21 2 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 M END > 46948028 > 0.6 > 1 86 28 31 20 84 75 81 71 37 70 74 66 30 27 85 88 35 40 16 19 32 76 82 17 78 72 23 83 18 21 56 46 69 41 61 55 51 59 45 4 50 65 67 33 79 48 63 8 9 22 49 89 29 80 64 58 87 13 52 36 68 14 77 54 47 24 12 3 39 15 62 10 38 7 26 60 73 11 53 2 5 34 57 6 42 25 44 43 > 32 1 -0.18 10 -0.2 11 0.05 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.19 18 -0.15 19 0.19 2 -0.19 20 -0.15 21 -0.15 22 0.18 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.4 32 0.15 33 0.15 4 -0.68 5 0.03 6 -0.57 7 0.6 8 0.01 9 -0.14 > 3 > 7 1 4 acceptor 1 4 donor 1 5 donor 3 5 6 8 cation 5 5 6 8 10 12 rings 6 11 15 16 20 21 22 rings 6 9 13 14 17 18 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CC5EBC00000001 > 42.3311 > 35.522 > 10498660 4 12613049266299736644 10692045 39 9583250388130967612 11128504 68 16443347576328661085 11796584 16 18339927000133850572 12107183 9 18128264393981346337 12596602 18 14620500234162120847 12633257 1 16917348168802759215 13103583 49 17774738493037014697 13402501 40 18411420604821096623 13533116 47 18129380561391718193 13551218 46 18340767152526772471 13685833 64 18341332275211009947 13955234 65 17986385801023550152 14123256 34 18272941496348517806 14251751 18 18188478078581423114 14251764 30 18130795525108353070 14576447 43 18261678069864829414 14617045 38 18334862748761904203 14739800 52 10087375369743158463 14866123 147 17980761537397050153 14931854 50 18041564641882161414 15183329 4 18335136463143719317 15188451 53 15266760196916197501 15238133 3 10951758695399313522 15352361 1 18409165489308047779 15537594 2 18272372026602897894 15664445 248 17677049161210811020 17349148 13 17131836503793519605 17492 89 18192992613259475466 17844677 252 18341054098943853633 193927 3 17917437488524262644 20281475 54 18337108973338735224 20374829 77 18334008367733212985 20403669 9 18413109441917550679 20567600 254 10303815350140690923 20626108 58 17678723554658770154 20645477 70 18342454884766897192 21033650 10 16733259037219672653 21150785 3 13407070453833626907 21267235 1 18261116322765975667 21279426 13 18336254679412273765 21641784 216 15574701483653874397 21682296 61 18413395350070812831 21713013 43 18188207607237104388 221357 26 18409449189167592595 2215653 11 18410283723447061309 22950370 63 18407762521424963013 23016692 55 18412271622604499839 23522609 53 18123503611617819281 23559900 14 18339916108614388977 239999 70 18271810163845868788 270888 7 8141790678296897846 2871803 45 18259704493236354482 2916195 48 9295290534683242429 3004659 81 18113898243460824330 33382 64 18412830200560782099 3421961 26 18342171198051016376 345986 75 17775284941441202987 34797466 226 16298108717993249631 351380 3 18272933821146858287 38570 142 14116372061831574906 439807 62 18186522081550022243 46194498 28 17241327009526733669 465052 167 18131073748551701247 474 4 9151177562277897541 5104073 3 17989204837315367089 57724786 102 11311760788117809738 59682541 35 18202269313796657802 6786 2 10974119656467705160 7970288 3 18129384787587491702 8863177 126 18339926042847266875 960060 61 18113621200489222276 9709674 26 18118400872604843395 > 424.24 14.42 2.71 1.04 11.16 0.31 0 10.94 -2.58 -1.56 0.24 -0.97 -0.16 0.91 > 924.926 > 233 > 2 5 10 $$$$