16759782 -OEChem-04172422153D 75 80 0 1 0 0 0 0 0999 V2000 0.9401 4.3441 -1.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 3.5138 -1.8224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -3.3133 -2.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 3.5037 0.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 -4.1714 -0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0717 -2.3250 -1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7124 -4.0510 -0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5365 0.3199 -0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -1.3477 0.6550 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.2115 1.7526 0.1899 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 -0.5844 -0.2791 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 0.3277 0.3716 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3692 -0.8746 -0.3153 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1663 1.7103 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 0.4029 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 0.0560 1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 2.6285 0.1596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0141 -0.8680 1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.0039 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 -1.5973 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -1.8040 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 0.6405 2.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 3.5294 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 -1.2012 3.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 2.2979 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 -3.3011 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 0.2885 4.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -0.6222 4.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 -0.3563 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 -2.8805 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 1.3506 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 0.5505 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -0.1115 -1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6817 1.3264 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8305 0.2910 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 5.2605 -2.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0113 -0.3055 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 1.7019 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 1.0398 -2.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -4.5163 -2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0578 2.1464 -1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5647 1.9465 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 -3.2504 -1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7763 -1.4434 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 -0.5849 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 1.6934 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 2.0619 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 3.2182 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 -1.9809 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 -2.3938 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 1.3669 2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 -1.9156 3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 0.7329 5.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 -0.8818 5.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0645 0.3717 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8661 -0.8148 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 -0.0006 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8843 5.8502 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 5.9377 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 4.7143 -3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 2.4081 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 1.2290 -3.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 -4.6746 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 -5.3699 -2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -4.4068 -3.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1741 2.4309 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7337 1.6028 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5626 3.0605 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0233 2.8428 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8183 -3.9576 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4185 -3.7796 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 -2.6835 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1266 -2.1282 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2484 -2.0096 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5614 -1.0931 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 36 1 0 0 0 0 2 23 2 0 0 0 0 3 26 1 0 0 0 0 3 40 1 0 0 0 0 4 25 2 0 0 0 0 5 26 2 0 0 0 0 6 30 1 0 0 0 0 6 43 1 0 0 0 0 7 30 2 0 0 0 0 8 34 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 48 1 0 0 0 0 18 24 2 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 29 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 30 1 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 31 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 38 1 0 0 0 0 32 55 1 0 0 0 0 33 39 2 0 0 0 0 33 56 1 0 0 0 0 34 41 1 0 0 0 0 35 37 2 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 44 1 0 0 0 0 38 42 2 0 0 0 0 38 61 1 0 0 0 0 39 42 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 44 73 1 0 0 0 0 44 74 1 0 0 0 0 44 75 1 0 0 0 0 M END > 16759782 > 1.2 > 1 5 14 16 11 17 9 13 15 12 3 8 10 6 4 2 7 > 53 1 -0.43 10 -0.42 11 -0.62 12 0.2 13 0.51 15 0.45 16 -0.14 17 0.36 18 0.1 19 -0.12 2 -0.57 20 0.51 21 0.19 22 -0.15 23 0.66 24 -0.15 25 0.72 26 0.71 27 -0.15 28 -0.15 29 -0.14 3 -0.43 30 0.71 31 -0.09 32 -0.15 33 -0.15 34 -0.04 35 -0.15 36 0.28 37 -0.04 38 -0.15 39 -0.15 4 -0.57 40 0.28 41 0.18 42 -0.15 43 0.28 44 0.18 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.43 61 0.15 62 0.15 69 0.15 7 -0.57 8 -0.28 9 -0.84 > 10.8 > 12 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 5 10 12 14 15 17 rings 5 8 31 34 35 37 rings 5 9 12 13 16 18 rings 6 11 12 13 15 19 21 rings 6 16 18 22 24 27 28 rings 6 29 32 33 38 39 42 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 00FFBBE600000001 > 147.1728 > 61.309 > 10581848 31 17986977303918775221 10675989 125 17102263785829855189 10906281 52 18192151487244060937 11093857 51 18272078396868668198 11513181 2 17916025647175331285 11763715 3 17609170755092948984 12160290 23 17838572860785052494 13560911 43 18116415124920545607 13636023 51 17841157658166889221 13726171 33 18262248716015322545 14787075 74 17530974595937230032 14790565 3 18340775848880927112 15001296 14 18121212353759328065 15297060 5 18060143166869853930 19319366 153 17603299362894882850 20511986 3 17822281358368262413 21033648 29 17987216886328170633 23559900 14 17691401910830981093 25019877 29 17988647415137414428 25222932 49 17749118790073390347 469060 322 17979593976270272925 57527306 92 17894914040411846764 6036956 94 16891464815141655636 > 843.6 10.31 5.69 3.2 3.07 0.72 -3.48 2.07 1.87 0.89 5.63 -2.44 -0.93 -0.73 > 1875.317 > 451.3 > 2 5 10 $$$$