4893324 -OEChem-05072413323D 55 58 0 0 0 0 0 0 0999 V2000 -4.4717 -0.7217 -2.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4705 -0.4814 2.4222 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7819 -1.0687 0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 -0.7112 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 -1.8798 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 1.6662 -0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 3.9044 -0.1973 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 3.9680 -0.1992 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 -0.1108 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 0.8123 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 0.3800 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 -1.5086 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 0.3265 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 2.1637 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0505 -0.6994 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 2.5202 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 -2.5490 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 0.1523 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 0.0312 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8412 -0.4373 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8405 -0.3165 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7275 0.3814 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 -1.7692 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4977 -0.6113 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8286 -0.6769 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1224 0.3928 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 -1.7580 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 3.1635 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3199 -0.6651 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -2.0518 -2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 -1.7550 3.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8180 -0.0906 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 -2.5142 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 -3.5535 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -2.4254 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 0.3799 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 0.1638 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 1.2098 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 -2.6203 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 1.2337 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6795 -2.5969 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 4.4346 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 4.3506 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6988 -1.1339 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7196 -1.2064 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7071 0.3579 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7626 -2.7715 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 -2.2875 -3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 -2.1213 -3.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7628 -2.5419 2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 -1.7298 3.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 -1.9703 3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7578 0.5783 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7801 -0.6095 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7583 0.4880 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 30 1 0 0 0 0 2 21 1 0 0 0 0 2 31 1 0 0 0 0 3 24 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 12 2 0 0 0 0 6 11 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 28 3 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 4893324 > 0.8 > 1 2 > 37 1 -0.36 11 0.11 12 0.11 14 0.07 15 -0.02 16 0.41 17 0.18 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.08 25 -0.14 26 -0.15 27 -0.15 28 0.48 29 0.14 3 -0.36 30 0.28 31 0.28 32 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 0.59 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.71 6 -0.57 7 -0.9 8 -0.56 > 5 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 3 6 7 16 cation 5 4 5 9 11 12 rings 6 13 18 19 20 21 24 rings 6 15 22 23 25 26 27 rings 6 6 9 10 11 14 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 004AAA8C00000001 > 144.7884 > 55.943 > 1100329 8 18337109093750728762 11796584 16 16950002547255990178 12236239 1 17846779624597236715 12422481 6 17703519783220953254 13009979 54 17703225243317789679 13140716 1 18192435384075093202 13673619 4 17168441462259192697 13782708 43 17387145349983732003 13862211 1 18409728452753097410 13911987 19 18114478836744408614 14040221 97 17244437614328168076 14068700 675 18201994443261563385 14840074 17 18272933821088777614 14849402 71 17273974812991734784 14955137 171 18336557087626828096 15131766 46 14546449324880950922 15183329 4 14201396080078105402 15324884 4 17460865444357802101 15927050 60 17836087054559034484 16087824 20 18194118509515397109 1813 80 18272104772210176244 20721686 56 18335701697429392384 21033650 10 15647047158275901037 21236236 1 18339080376618682824 21267235 1 18410577287986576540 21792961 116 17822005372807993018 22311459 1 18410011035979082906 23522609 53 17773901825124385224 23559900 14 17168145688893351809 23569914 152 17042297469132200438 23569943 247 17843134606139742958 24771293 8 18128801114632930512 2747138 104 18408893949328918258 283562 15 18337391517962535416 3178227 256 18335433382353744227 335352 9 18409729586118022711 34797466 226 16298395643183602366 3633792 109 17346037741695151605 497634 4 17346874546340502503 5028188 123 17489593390016637124 5104073 3 18194680376956328626 5171179 24 18129644387873926512 5265222 85 16226341407356244098 57527295 17 17969477370242067551 5969126 39 18411693258093107124 6691757 9 16487260976622983839 9663363 56 18408879633543634544 > 616.03 16.6 3.15 1.69 18.53 3.61 0.23 -8.95 0.52 -0.3 -0.47 -4.22 -1.3 0.23 > 1362.356 > 333.4 > 2 5 10 $$$$