70840256 -OEChem-05102418043D 67 70 0 1 0 0 0 0 0999 V2000 5.2106 2.7807 0.6199 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 4.3014 2.5864 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 -4.5746 0.8619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 0.1667 1.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 -2.2142 1.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2759 -2.7686 -0.5364 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1929 -2.0371 0.0153 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9443 0.2958 -0.7078 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 1.3609 -0.7794 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 -1.6217 0.4558 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8393 -0.8384 -0.6024 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1038 -1.1640 0.4839 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5581 -3.1321 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -1.7131 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 -3.5771 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 -1.5729 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 0.2786 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 0.3122 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 -3.0643 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 -1.4182 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 0.1067 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5901 -1.8326 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9265 -0.6511 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 0.7083 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0573 -1.1664 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9148 -2.3849 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1057 1.1089 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0464 0.5920 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4428 0.9194 -1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 2.5890 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 2.8135 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 3.5756 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 4.0243 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 4.7863 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 5.0108 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -1.4604 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -0.3832 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -1.6839 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 -3.6683 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 -3.4474 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 -1.1092 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 -2.2131 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 -2.5699 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 -1.6689 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 0.7130 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 -2.7591 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 -4.1431 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 -1.7679 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 0.4100 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6142 0.5268 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2740 -1.5496 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6557 -2.9223 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -1.0083 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 0.4194 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5078 1.8007 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1059 -1.4448 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4878 -1.5563 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 -2.1855 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 1.2828 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8560 1.2295 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8649 0.6199 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4921 0.6529 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4063 2.0115 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 2.0872 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 3.4137 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 5.5542 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 5.9590 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 33 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 26 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 7 58 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 29 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 9 59 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 27 2 0 0 0 0 18 45 1 0 0 0 0 19 26 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 27 28 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 70840256 > 1.6 > 1 36 91 76 82 72 15 65 87 78 44 48 70 58 5 83 75 93 51 34 49 57 86 40 92 35 99 79 23 41 67 84 68 46 24 90 33 64 50 60 55 71 81 19 97 3 52 45 37 85 95 96 98 61 18 6 25 74 13 30 20 22 39 89 62 43 63 17 66 29 11 14 47 42 26 69 8 16 54 38 73 59 9 56 2 12 80 28 53 27 7 31 10 21 94 88 32 77 4 > 41 1 -0.14 11 0.06 12 0.14 13 0.06 14 0.3 15 0.57 16 0.14 17 0.57 18 -0.29 19 0.36 2 -0.18 20 0.3 23 -0.29 24 0.27 25 0.27 26 0.57 27 0.14 28 -0.15 29 0.27 3 -0.57 30 0.12 31 -0.15 32 -0.15 33 0.18 34 -0.15 35 -0.15 4 -0.57 45 0.15 5 -0.57 53 0.15 58 0.37 59 0.37 6 -0.66 60 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.73 8 -0.81 9 -0.55 > 10.6 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 cation 1 9 donor 6 12 16 18 23 27 28 rings 6 30 31 32 33 34 35 rings 6 6 10 11 13 14 15 rings 6 8 20 21 22 24 25 rings > 35 > 2 > 1 > 0 > 0 > 0 > 1 > 12 > 0438EFC000000001 > 79.9494 > 50.747 > 10006869 2 18337378367073673446 10190206 1 18264227841587680262 10439779 11 18051683640369849442 10581848 31 18124319555970594845 10653451 467 18124859394905956880 10675989 125 18117552925743922123 10930396 42 18196347386844790472 1100329 8 18122349248608316658 11513181 2 17701547190752445223 11646440 116 18339938090082625075 12166972 35 18129665334898245307 12788726 201 18335138657561011994 13402501 40 18334572447838013759 140371 6 18335436650544066724 14394314 77 18268719308059871265 144659 178 18051700137619425264 14466204 15 18336262452601771163 14790565 3 18263649631304024500 14955137 171 18192727849773387714 15439362 3 17977948213395854041 15968369 153 18129925815768526292 21033648 29 18058444477530237466 23559900 14 18338508764201158545 46939830 39 17748832937998147325 50150288 127 17057242142993884353 6004065 56 18340195410500600063 653340 110 18196091045067298264 9777508 108 17977945679211505968 > 686.49 13.08 6.8 1.53 4.81 6.03 -0.18 -2.89 3.57 1.08 -1.23 0.92 1.15 0.35 > 1431.169 > 387.6 > 2 5 10 $$$$