25692076 -OEChem-05042412583D 59 62 0 0 0 0 0 0 0999 V2000 -5.5690 -1.1873 1.3233 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 0.3749 1.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 2.6162 1.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 0.9413 -2.9431 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 2.0108 -1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 0.9762 0.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4652 -0.1624 -1.0413 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.2628 0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 -0.3696 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -0.0183 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -0.1615 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7349 -0.5096 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -0.4126 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 1.2427 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 1.3794 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 0.2550 1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0555 -1.0141 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7987 -0.4456 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 -1.1427 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -1.0060 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3553 -1.3564 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8830 -0.2128 -1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 -0.7348 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 0.9764 -1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4103 -1.1156 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1795 -0.5513 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 3.3215 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0566 -0.2244 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 4.2343 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1619 -1.1677 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8351 -2.3212 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7694 0.0799 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1159 -2.2268 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0500 0.1741 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7233 -0.9793 -1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1365 -0.0804 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 -0.8577 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 -1.0367 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 2.1220 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 -2.1309 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 -1.9034 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5431 -1.7973 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7140 0.2276 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 -1.4144 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 -1.2659 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4242 -1.3734 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0125 -0.3712 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 2.6262 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 3.9143 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4905 -2.2076 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 4.9382 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 3.6544 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 4.8001 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3733 -3.2995 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3119 1.0160 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 1.8345 -3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6403 -3.1248 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5242 1.1451 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -0.9059 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 15 1 0 0 0 0 3 27 1 0 0 0 0 4 24 1 0 0 0 0 4 56 1 0 0 0 0 5 24 2 0 0 0 0 6 28 2 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 28 1 0 0 0 0 8 30 1 0 0 0 0 8 50 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 36 1 0 0 0 0 13 24 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 28 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 54 1 0 0 0 0 32 34 2 0 0 0 0 32 55 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 25692076 > 1.2 > 3 33 32 5 42 44 20 19 23 30 31 18 37 22 39 12 14 45 9 15 36 13 29 40 7 34 21 8 24 41 38 16 43 6 17 35 1 10 27 28 26 11 4 25 2 > 49 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.2 14 -0.15 15 0.08 16 0.08 17 0.04 18 0.23 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 0.66 25 -0.15 26 -0.15 27 0.28 28 0.57 3 -0.36 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.57 50 0.37 54 0.15 55 0.15 56 0.5 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.57 8 -0.55 9 -0.09 > 11 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 24 anion 5 1 7 12 17 18 rings 6 10 14 15 16 19 20 rings 6 17 18 21 22 25 26 rings 6 30 31 32 33 34 35 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 018807AC00000003 > 110.3614 > 61.045 > 10 15 9511460018352197130 10076449 9 18113621188005286097 10930396 42 13542463142001852763 11443803 9 13045945728750096752 11456790 92 12103844579395592595 11476731 38 17775567564281989320 12498461 61 13758348956155225884 12539745 222 15841559535410159523 12758862 56 14979949285316877290 13383665 225 17096082464385330069 13383668 254 13696158337032719509 13540713 4 17825679021027873616 150020 25 17967535696282630922 15198563 99 18261398785221960612 15320294 125 16343698833699310396 15347590 135 9295296049068297015 15773216 30 17749946644672808290 15840311 113 17632007658498590144 16992752 21 17240201024163513717 1754911 235 17095242527174393087 1818759 1 17418096520268976910 18603816 31 16343692253598221479 20105231 36 18410294735854848563 2026 5 17417536800584793038 20505436 4 12179842831285786128 20771845 65 17775566455495249360 21057603 130 17489863857139523140 21403212 168 8502655900643657154 21792961 116 17968100789973457130 21792965 96 18265341621213617421 22122407 14 13985250795188969958 22224240 67 9007056863975246720 23569917 315 17559948991753313695 23576562 1 17969786465478186351 24771293 8 14273735132092755815 249057 3 18411697729080137659 3383291 50 14261350280155717375 4017518 198 18410574003382418607 4173938 188 10953750989231702293 54039377 194 18060140933423595184 5470011 282 18333736827833860342 57527306 92 14345794959181134494 57527452 28 16773800298588607822 5776283 40 17530966907824093954 6081469 158 18412545401712056798 > 684.82 32.4 2.59 1.98 17.67 3.26 -0.48 -23.3 -16.34 3.85 -0.23 -0.74 0.09 2.19 > 1469.246 > 378.4 > 2 5 10 $$$$