46505615 -OEChem-04252404073D 78 81 0 1 0 0 0 0 0999 V2000 1.8709 0.1594 1.5302 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 -0.4214 -2.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 -3.7716 0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 4.3482 -0.3435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 5.5201 0.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9419 -3.0908 2.1545 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 0.0730 -0.1542 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -1.3360 -0.7534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 0.1837 -0.8354 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 -2.8459 -1.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1392 1.5830 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1369 0.0515 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7711 2.1183 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6748 -0.4565 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3538 1.5416 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 -0.4621 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 -1.9137 -1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5044 2.0824 3.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 -2.1175 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -1.6346 -1.9923 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4546 -0.2948 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 -0.5617 -2.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 -3.0170 -2.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 1.2782 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -3.2662 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 2.3512 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 1.2736 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 3.4193 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 2.3418 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 3.4149 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -2.9083 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8279 -2.4381 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 -3.4399 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 4.5290 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9514 -2.4993 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6157 -3.5011 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8453 -3.0308 1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2684 5.3817 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5480 5.0024 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7621 -3.6461 3.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8972 1.9539 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4762 -0.3507 2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -0.3307 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 3.2125 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 1.8673 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6596 -1.5499 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4157 -0.1789 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 1.9171 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0277 1.9134 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 0.1330 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6888 -0.3918 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -2.2609 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -2.5688 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5288 3.1769 3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4934 1.7173 3.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 1.7423 3.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -1.8761 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -3.1752 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 -1.4674 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 -3.1609 -2.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 -3.7968 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 2.4663 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 0.4397 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 -2.4477 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 4.2568 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 2.2903 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9238 -2.0204 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 -3.8222 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9066 -2.1310 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -3.9255 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4614 5.4962 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 6.3249 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3132 5.7723 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9338 4.0508 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3652 4.8659 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 -3.6155 3.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0731 -3.0444 4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4609 -4.6980 3.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 22 2 0 0 0 0 3 25 2 0 0 0 0 4 34 1 0 0 0 0 4 38 1 0 0 0 0 5 34 2 0 0 0 0 6 37 1 0 0 0 0 6 40 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 31 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 59 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 27 29 2 0 0 0 0 27 63 1 0 0 0 0 28 30 2 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 67 1 0 0 0 0 33 36 2 0 0 0 0 33 68 1 0 0 0 0 35 37 2 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 46505615 > 1.4 > 2 59 84 1 26 97 9 70 50 46 38 30 37 76 19 51 58 108 31 104 25 86 105 74 21 75 69 88 49 94 62 44 85 79 66 65 10 12 103 72 99 47 18 89 80 78 67 57 40 106 8 61 14 100 22 95 81 83 56 3 73 64 27 32 41 101 7 55 35 54 107 90 5 23 15 91 93 82 33 29 43 52 36 77 17 11 34 96 92 98 102 24 13 60 39 4 20 48 71 63 87 45 6 16 68 53 42 28 > 43 1 -0.38 10 -0.55 14 0.27 15 0.27 16 0.27 19 0.3 2 -0.57 20 0.36 21 0.5 22 0.57 23 0.06 24 0.12 25 0.57 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 0.12 32 -0.15 33 -0.15 34 0.63 35 -0.15 36 -0.15 37 0.08 38 0.28 4 -0.43 40 0.28 5 -0.57 6 -0.36 62 0.15 63 0.15 64 0.37 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 8 -0.66 9 -0.24 > 14.8 > 11 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 5 8 9 20 21 22 rings 6 24 26 27 28 29 30 rings 6 31 32 33 35 36 37 rings 6 7 11 12 13 14 15 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02C59E8F00000002 > 117.2221 > 55.824 > 11456790 92 17969799647624966259 12422481 6 18057887051183910546 12788726 201 18334572473260210066 12925494 130 18270110207279227220 13540713 4 18200884968116646350 14028597 1 17749660887713202330 14190465 44 18339354146693129020 14394314 77 17476082805524856468 14705955 166 18337378461910601050 15131766 46 15912198914731677722 15351339 4 18047457943662510797 15406563 190 18410571816620397624 16067689 68 16371823237383849242 16114785 44 18058712693821287182 16664035 7 18264489675985348935 21049683 118 18190735324455818354 23845131 108 18193838132909817892 24180151 46 17896028992363111058 24771293 8 17843971574816023542 3552219 110 17823706459182895716 > 777.76 16.9 8.12 2.42 20.85 8.88 1.09 6.91 12.12 -20.03 1.64 0.14 -2.01 7.06 > 1628.177 > 443.4 > 2 5 10 $$$$