8256765 -OEChem-04262422573D 51 54 0 0 0 0 0 0 0999 V2000 -4.3484 -0.0538 1.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4397 -0.0581 -0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -0.8506 -2.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 -3.5049 0.8233 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 1.3928 -1.9768 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 0.6349 0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -1.7042 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 -0.2781 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 2.3777 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 1.9848 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 -2.3312 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7189 -1.7340 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 0.0519 -1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 -2.3274 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 -1.5013 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -1.1721 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 3.7255 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 2.9697 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 -1.7429 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -0.6064 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2153 -0.6089 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 -1.1773 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 4.6972 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 4.3201 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -0.8310 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0188 -1.4244 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9102 -0.0533 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 -0.6467 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 0.0388 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1241 1.3306 2.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5711 -0.9172 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 -3.3789 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 1.6802 -2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 -1.1679 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 4.0269 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -2.1859 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 2.6907 2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 -1.1825 -2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 5.7480 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 5.0777 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 -0.8983 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 -1.9563 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 0.4809 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7279 -0.5748 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5205 0.6446 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 1.5102 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 1.6215 3.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4208 1.9369 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5126 -1.7371 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4708 -0.3314 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6400 -1.3164 0.4995 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 13 2 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 14 15 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 8256765 > 0.8 > 1 36 49 26 44 22 50 16 38 40 12 34 8 20 32 3 45 48 52 41 25 39 24 7 21 46 33 51 2 35 28 31 47 18 42 13 4 19 43 37 5 30 6 15 11 17 23 29 9 10 27 14 > 45 1 -0.36 10 0.18 11 -0.18 12 0.03 13 0.63 14 0.47 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 31 0.28 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.63 7 0.03 8 0.44 9 0.12 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 12 16 19 20 21 22 rings 6 15 25 26 27 28 29 rings 6 5 6 8 9 10 13 rings 6 9 10 17 18 23 24 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 007DFCFD00000001 > 124.8938 > 50.784 > 10006869 2 18122337982650792506 10165383 225 17321026282613583837 10764073 3 16700070227321993540 11456790 92 18040437651728229385 11582403 64 15476189923051030248 12166972 35 18342452682181676627 12516196 113 18410288116518525550 12788726 201 18334575694907064312 13004483 165 18265602187339484787 13132413 78 18410578374729386062 13134695 92 18335693927954801703 133893 2 17541348651712399254 13583140 156 18334299807847102843 13911987 19 18114478824345024046 14068700 675 18201707475527713201 14170010 4 18410287047519951259 14251757 17 14996292435031685616 14840074 17 18411422808339331158 14849402 71 18264208183295655469 14955137 171 18264788682111291794 15238133 3 18117868550010332321 15439362 3 18122339348556563161 15849732 13 18130785672632672071 1601671 61 18335136501334779434 17980427 23 17847066596942286313 1813 80 18410577284008166036 20600515 1 18268729323463707958 21033648 29 17704066291908294787 2132832 1 17843665893582630463 21641784 216 18188221888166926684 22393880 68 9222661112984437083 23559900 14 16660644107462456111 24771293 8 18127954503289729016 3493558 16 17560235963511839048 350125 39 17972889334505424595 35225 105 17766276470923692392 392239 28 18411976932578038848 469060 322 18335416829882101368 5895379 119 17488487242094630849 6823239 73 15791733057410866885 70251023 43 18121494648828061602 9981440 41 17260456493136434921 > 604.53 10.42 4.53 1.86 5.67 6.62 0.15 -5.62 -1.65 -1.74 -0.13 0.46 0.42 -1 > 1333.807 > 323 > 2 5 10 $$$$