44330511 -OEChem-04262414093D 79 81 0 1 0 0 0 0 0999 V2000 2.1105 -2.9523 1.9121 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -4.8265 0.4523 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6696 -3.0902 -0.4400 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 0.8376 0.9292 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 1.4858 -1.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3408 -0.1503 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 -3.4982 2.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -1.3555 1.7518 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1943 -3.3633 3.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 3.0769 0.5828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 0.9466 0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 -0.6715 -0.9793 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 1.8323 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4085 2.1695 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7673 0.3224 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 2.3393 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3606 1.6258 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7222 -0.2184 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1734 0.1264 -1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 2.5011 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 2.9492 1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 4.4056 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0346 2.2297 0.1512 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1206 5.0812 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 3.1128 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 4.6075 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 1.9644 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 0.6791 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2416 -0.7360 -0.7326 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5283 -1.6868 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 -2.1553 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 -1.4281 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1106 -3.3149 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5918 -0.3827 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 -3.0202 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 -1.8604 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -3.7473 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 -3.4806 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9993 -0.3547 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 2.3432 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6801 1.7503 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5363 3.2562 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 0.0900 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -0.2093 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0437 1.6651 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3646 3.3186 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3962 1.8302 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1882 2.1512 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.1995 -2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -1.3060 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8222 -0.2165 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4846 -0.4099 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 3.2305 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 1.5564 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 3.8990 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6353 2.2060 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 4.3172 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 5.0271 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0401 2.6772 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 6.1613 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 4.9356 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 2.8567 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 2.9230 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 5.1624 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 4.8719 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 0.2195 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 -1.0740 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 -1.2173 -2.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 -2.5698 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9796 -0.7739 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 -0.5256 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0035 -3.8880 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 -1.2824 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 -4.6501 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1790 -1.2157 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7080 -0.3920 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1547 0.5678 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 -3.3543 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -0.8252 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 1 38 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 27 2 0 0 0 0 5 28 2 0 0 0 0 6 34 2 0 0 0 0 7 78 1 0 0 0 0 8 79 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 11 66 1 0 0 0 0 12 29 1 0 0 0 0 12 34 1 0 0 0 0 12 70 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 32 71 1 0 0 0 0 33 37 2 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 M END > 44330511 > 1.4 > 1 82 9 93 56 86 64 100 21 25 24 27 52 47 69 31 54 36 20 84 39 81 67 87 77 55 57 85 41 68 70 63 92 42 6 78 26 2 51 65 83 71 19 59 88 62 49 74 37 99 35 91 95 43 46 23 98 28 30 76 94 16 60 97 34 66 3 12 75 80 101 40 38 102 8 50 53 22 79 4 29 73 61 17 32 13 44 58 5 33 90 10 45 7 72 89 96 48 15 18 14 11 > 36 1 1.24 10 -0.66 11 -0.73 12 -0.73 2 -0.34 21 0.3 22 0.3 23 0.36 27 0.57 28 0.57 29 0.36 3 -0.34 30 0.14 31 -0.14 32 -0.15 33 -0.15 34 0.57 35 -0.14 36 -0.15 37 -0.15 38 0.82 39 0.06 4 -0.57 5 -0.57 6 -0.57 66 0.37 7 -0.77 70 0.37 71 0.15 72 0.15 73 0.15 74 0.15 78 0.5 79 0.5 8 -0.77 9 -0.7 > 15.4 > 12 1 11 donor 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 6 13 14 15 17 18 19 rings 6 31 32 33 35 36 37 rings 7 10 22 23 24 25 26 27 rings > 39 > 2 > 0 > 0 > 0 > 0 > 1 > 8 > 02A46E0F00000001 > 34.5255 > 60.935 > 10006869 2 18341608183989408439 10190108 129 18340501018999488705 10190206 1 18412551998618741612 10305334 12 18059872653230567957 10483366 6 18341615953363505550 10675989 125 18267015232133938400 12440605 4 18126016974934277713 12788726 201 18342172232921421290 14114211 68 17968105226738236862 14394314 77 18342468019515866841 15001296 14 18264477571817722224 15219648 46 18043251237316378113 15274700 21 17751365199382248795 15322534 239 18411421756489068886 15351339 4 18412259506807790640 15968369 153 18271516585398123746 16628084 112 18410576137315188660 17627616 140 18336543820525858006 19311894 1 18126849528015458094 19319366 153 18114452431633905218 21133410 32 15869143250589937024 21133410 62 18187082858476364347 22440779 20 16159638619977215626 437795 51 18261399970047072507 437795 70 18201733881260741500 463206 1 18267019651111791697 474144 1 18189037730195140018 5265222 85 18116432746179929005 > 741.74 15.43 7.15 1.82 3.58 1.27 0.67 3.51 -7.88 0.68 3.69 1.15 -1.37 -2.53 > 1512.636 > 430 > 2 5 10 $$$$