67126095 -OEChem-03252310243D 48 52 0 1 0 0 0 0 0999 V2000 -3.2659 -1.1004 -0.9336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 0.0324 1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9307 0.2293 0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6986 1.5249 -1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9690 -0.8604 2.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 2.4824 0.4429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -2.3295 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 2.4437 0.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 -2.2906 -0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -3.5124 0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 3.6654 0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9400 0.1207 -0.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 0.2797 0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2558 0.2771 -1.2854 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8664 -0.9390 0.8755 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7670 0.0687 -1.5925 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3924 -1.0474 0.4881 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5110 -0.1162 -3.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 0.0539 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 0.0584 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 0.0947 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 -1.1514 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 1.2497 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 1.2666 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -1.1556 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 1.3044 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -1.0967 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 -2.4290 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 2.5821 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 -1.1136 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 1.3088 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 0.0992 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1727 1.2095 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8548 -0.5090 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -1.8414 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 0.9458 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 -1.9996 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 -1.0014 -3.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -0.2775 -3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 0.7563 -3.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2632 -0.5995 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 2.2280 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 -1.6613 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 -2.1186 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4636 2.2471 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 2.2477 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 -2.0949 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 1.0439 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 23 1 0 0 0 0 6 29 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 24 1 0 0 0 0 8 46 1 0 0 0 0 9 30 1 0 0 0 0 9 47 1 0 0 0 0 10 28 2 0 0 0 0 11 29 2 0 0 0 0 12 32 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 25 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 31 2 0 0 0 0 27 30 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 45 1 0 0 0 0 M END > 67126095 > 0.8 > 3 65 34 78 88 71 66 46 60 35 57 61 9 74 85 76 72 18 63 20 50 29 75 73 83 90 70 41 54 79 44 24 15 84 55 69 58 59 87 25 16 86 91 82 47 5 30 37 89 48 4 42 27 8 40 81 2 51 56 80 28 21 11 62 33 45 67 77 12 39 36 49 13 26 7 53 17 1 32 23 31 14 10 52 68 19 38 6 64 43 22 > 37 1 -0.56 10 -0.57 11 -0.57 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 19 0.08 2 -0.36 22 0.09 23 0.08 24 0.08 25 -0.15 26 0.09 27 0.08 28 0.63 29 0.63 3 -0.68 30 0.08 31 -0.15 32 0.08 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 5 -0.68 6 -0.23 7 -0.23 8 -0.53 9 -0.53 > 3.2 > 18 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 donor 1 9 donor 6 1 13 14 15 16 17 rings 6 19 20 22 23 24 25 rings 6 21 26 27 30 31 32 rings 6 6 20 21 23 26 29 rings 6 7 20 21 22 27 28 rings > 32 > 0 > 5 > 0 > 0 > 0 > 1 > 88 > 0400434F00000003 > 121.0152 > 91.539 > 10411042 1 18122911920012239514 10693767 8 18130499739559367502 1100329 8 18340773766475624298 11135609 187 18339081596611200920 11578080 2 17096642106902930647 12236239 1 17632296787391500955 12403259 415 18113616832491911149 12616971 3 17846504763490373361 12730499 353 18259984868564586187 12788726 201 17489310733575656689 12838862 33 18339913901607437992 13140716 1 18051695740194809016 13402501 40 18113617884853584629 13782708 43 17895197744223649643 13944108 23 16602909516202941733 14294032 229 16128107625376668465 14840074 17 17917711284089041791 14931854 50 18338813251707632580 15183329 4 18342733005685314893 15419008 47 17749392568005112733 15483637 11 18122911090318946226 20028762 73 18131354081590026118 20511986 3 17560790048663478945 21033648 144 18267584791777842532 21033648 29 17895186757322441032 21033650 10 15503224341038904198 21267235 1 18340784671708578090 21792961 116 18114464457663522954 21859007 373 18042383842717368396 22122407 14 18271819999584942273 221357 26 18410007719557578805 22393880 68 18262226815675834467 23557571 272 17240204331182809959 23559900 14 18411417349541445440 23569914 152 17189242804332315367 24771293 8 18059849606847352352 3178227 256 18337124426931708162 335352 9 18411707621249182678 350125 39 18410863165769450736 3882209 13 17179658387169890442 46194498 28 17604153734748103028 463206 1 18131062787811044318 484989 97 18336839705112903434 59755656 215 18334297556629585610 > 588.11 14.93 2.83 1.5 5.18 0.36 0.89 0.27 3.48 -3.49 -0.37 3.1 0.03 1.04 > 1326.149 > 305.4 > 2 5 10 $$$$