9807070 -OEChem-05042412053D 56 59 0 1 0 0 0 0 0999 V2000 1.5369 -3.7601 1.6141 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 -2.6614 -2.4087 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 -2.4827 -2.2066 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 -3.1539 -0.5189 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 2.9046 1.5275 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 0.9405 2.3749 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 1.6223 0.6811 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5694 3.1593 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 1.4613 -1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2232 -0.3958 -0.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 0.6543 0.3493 N 0 0 2 0 0 0 0 0 0 0 0 0 -6.2133 -0.1310 0.8888 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -0.9751 -0.8371 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2520 -1.0184 -1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 0.8871 0.9574 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8120 1.9494 0.1509 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6528 1.9369 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 2.9396 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 -0.3683 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 -0.2562 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 2.0527 -1.5762 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8194 -1.3837 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 -0.4882 2.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 1.2241 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0481 -0.4385 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 2.1765 -3.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 -2.5317 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -1.6362 2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 1.7856 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -0.0822 -1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -2.6579 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 1.0203 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 -0.8476 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 -0.2962 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 -2.2554 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 1.6098 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0030 -0.5038 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 1.3105 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 2.1978 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6003 1.8275 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 2.3596 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 2.6119 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 3.9016 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9558 0.1377 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 -1.2489 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 3.0802 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -1.3035 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 0.3025 2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 2.8407 -3.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 2.5819 -3.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5654 1.2155 -3.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 -3.3251 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -1.7339 3.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 2.8115 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3499 -0.5130 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9171 -0.8931 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 36 1 0 0 0 0 7 36 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 37 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 25 2 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 23 28 2 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 31 2 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 29 54 1 0 0 0 0 30 33 2 0 0 0 0 30 55 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 56 1 0 0 0 0 M END > 9807070 > 1 > 1 83 60 43 33 98 87 24 14 65 75 81 41 77 74 97 16 72 38 63 108 56 51 109 54 95 84 69 82 53 21 76 25 85 79 67 57 35 47 71 58 5 34 46 49 7 93 66 106 94 15 62 22 96 32 59 100 70 26 50 103 6 73 31 52 89 11 40 99 20 80 44 8 45 39 29 68 36 10 107 90 64 78 28 48 9 61 19 105 55 37 42 17 18 3 101 104 30 91 4 23 2 92 86 27 13 102 12 88 > 43 1 -0.19 10 -0.57 11 -0.81 12 -0.66 13 -0.21 14 -0.21 15 0.41 16 0.56 17 0.27 18 0.28 19 -0.14 2 -0.34 20 0.33 21 0.42 22 -0.15 23 -0.15 24 -0.14 25 0.6 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.19 32 -0.14 33 -0.14 34 -0.15 35 1.16 36 1.16 37 0.99 4 -0.34 47 0.15 48 0.15 5 -0.34 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.34 7 -0.34 8 -0.56 9 -0.56 > 9.2 > 10 1 10 acceptor 1 11 cation 1 12 donor 1 14 donor 1 8 acceptor 1 9 acceptor 5 12 13 14 25 37 rings 6 19 22 23 27 28 31 rings 6 24 29 30 32 33 34 rings 6 8 11 15 16 17 18 rings > 37 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0095A4DE00000001 > 82.4388 > 50.84 > 10675989 125 18114192981365611069 10906281 52 18118134782027205916 11093857 51 18045532852630113094 12422481 6 17533760634106478032 1361 2 18202005460020910958 14068700 675 17130160710613412374 15001296 14 18410292541004935663 15131766 46 14636579626088812068 15183329 4 17095244722614610741 15849732 13 17168417268329079952 17349148 13 17603876585025115393 17909252 39 18265906769488427595 20511986 3 18059849580697272413 20691752 17 17314526841405849456 20715895 44 18187645859774292395 20775438 99 18413103991604838231 20905425 154 17320149615221724342 21304304 249 18040711468451008450 21792938 703 18269559502415470251 22149856 69 18196682725143906635 22393880 68 18190746323724599533 23559900 14 18117581684623156332 3380486 77 16950287316763013324 4093350 32 18202570557975276371 4340502 62 17632293505983804188 437795 51 13470119769614580467 463206 1 18337961194335960431 508706 21 17822870684021472181 513532 50 18335703806427204458 57527358 35 17630622127966357872 6004065 56 18196932391139095953 613672 6 18188219783490591065 6669772 16 17201900717277563328 8509985 295 16732982059141733696 > 672.99 13.58 3.7 2.25 20.42 0.76 -0.49 0.24 0 -2.73 -0.35 -2.65 0.37 1.59 > 1467.47 > 368.5 > 2 5 10 $$$$