67424506 -OEChem-04192403483D 76 80 0 1 0 0 0 0 0999 V2000 4.0510 -1.4238 -1.2070 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 4.1016 3.4801 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -3.9043 1.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 2.1962 -1.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6511 -0.4718 -0.2667 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 -1.6606 1.7975 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 0.5417 -1.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1250 -0.2856 -0.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5591 0.4798 -2.3752 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9251 0.6737 -1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9190 -0.2144 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4286 0.5156 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5353 -0.4623 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3893 -1.7190 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3350 1.5422 -3.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 -1.7859 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 -1.8358 2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 -2.7261 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 -2.3806 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -0.7575 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 -1.1215 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 -3.3093 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -1.7095 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 1.3822 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2706 -2.9770 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 1.0789 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 0.2820 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 2.1073 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 0.9360 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 2.4243 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0354 2.4639 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 0.3125 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 3.0980 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 3.1376 2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 3.4546 2.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8762 0.0090 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4331 0.0251 -1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1067 -0.5820 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6634 -0.5660 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0002 -0.8695 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0155 0.0415 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 -0.4991 -2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0023 1.7045 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7303 0.5466 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0866 -0.9414 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8985 0.7767 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3359 1.5254 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4850 0.2936 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 0.3903 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 -0.3559 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5393 -2.1439 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2615 -1.7521 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5970 -2.3711 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3310 2.5500 -3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1245 1.4995 -4.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3762 1.3860 -3.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 -2.6145 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -1.9587 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 -2.7940 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4223 -1.0402 3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 -0.7167 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -0.4381 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9214 -4.2946 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 2.1404 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 0.7768 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 -3.7240 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2659 2.0232 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 2.1507 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 2.2513 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 3.3438 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 3.4178 2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1904 0.2275 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1852 0.2565 -2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3691 -0.8184 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3593 -0.7898 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9582 -1.3297 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 27 1 0 0 0 0 2 35 1 0 0 0 0 3 18 2 0 0 0 0 4 26 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 61 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 16 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 62 1 0 0 0 0 22 25 2 0 0 0 0 22 63 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 3 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 67 1 0 0 0 0 30 33 1 0 0 0 0 30 68 1 0 0 0 0 31 34 2 0 0 0 0 31 69 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 35 2 0 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 36 38 1 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 37 73 1 0 0 0 0 38 40 2 0 0 0 0 38 74 1 0 0 0 0 39 40 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 M END > 67424506 > 1.6 > 1 32 78 70 91 39 67 37 90 38 77 42 80 10 81 74 61 69 76 75 92 16 84 46 21 25 88 33 15 24 31 86 7 5 47 68 50 56 73 51 19 59 58 53 48 17 43 13 6 41 29 22 14 60 66 83 30 71 87 54 28 64 20 89 35 45 23 49 52 82 72 79 8 62 26 11 36 85 40 55 18 3 9 93 2 4 12 63 57 44 65 27 34 > 48 1 -0.2 11 0.27 12 0.27 13 0.27 17 0.3 18 0.54 19 0.09 2 -0.19 20 0.12 21 -0.15 22 -0.15 23 0.1 24 0.44 25 -0.15 26 0.62 27 0.12 28 -0.14 29 -0.18 3 -0.57 30 -0.15 31 -0.15 32 0.03 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 5 -0.81 6 -0.73 61 0.37 62 0.15 63 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.48 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 > 10.6 > 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 1 7 20 23 26 27 rings 6 19 20 21 22 23 25 rings 6 28 30 31 33 34 35 rings 6 32 36 37 38 39 40 rings 6 5 8 9 10 11 12 rings > 40 > 0 > 2 > 0 > 1 > 0 > 1 > 2 > 0404D0FA00000001 > 106.8375 > 45.69 > 10674148 151 15719389564727814364 11135926 11 18336273362192931139 11146851 88 18334859428414132636 11513181 2 17770241378583966487 12758862 11 18113902709873689584 13811026 1 18410856598421219442 13947947 74 18334571314383866277 14040221 97 17901953264488818124 14117953 113 18187090555210961038 15351339 4 18336542716719088163 21223535 225 18060430088799273281 21814621 53 16806176608311654352 24180151 40 18268149756145104402 24893992 56 18188213216913253587 392239 28 18200615634838401704 6004065 56 18131071588452319323 6009941 240 16733272329964002026 6086070 43 18200871897861329155 > 793.08 24.26 4.09 2.59 2.97 0.76 0.32 -4.93 -14.33 -1.66 3.54 -3.25 2 1.32 > 1689.543 > 444.9 > 2 5 10 $$$$