59881069 -OEChem-03292403493D 23 23 0 1 0 0 0 0 0999 V2000 0.9765 -1.5664 0.8778 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2677 0.1601 0.5085 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 0.3420 0.8042 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 1.9473 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 0.3963 -0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 0.1939 -0.9529 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 0.0711 0.0874 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3756 -0.3428 -0.4025 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8030 -1.3239 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 0.3053 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 -0.9681 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 0.7852 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 0.8231 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 -1.3942 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2018 -2.1000 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 -0.3740 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 -0.4159 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3655 1.3168 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 -1.7728 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 -1.3883 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -0.2193 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 1.0667 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7841 -0.5420 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 12 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 59881069 > 0.6 > 1 39 58 23 17 16 43 26 15 10 21 59 11 42 36 3 44 47 48 13 33 24 6 18 66 35 2 34 51 62 20 19 54 12 37 52 25 22 67 27 32 57 46 28 65 38 9 31 7 40 29 64 14 60 56 61 4 5 49 8 63 45 41 53 30 50 55 > 14 1 -0.46 10 0.28 12 0.66 16 0.36 2 -0.28 22 0.5 23 0.4 3 -0.65 4 -0.57 5 -0.4 6 -0.9 7 0.27 8 0.56 9 0.23 > 4 > 6 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 3 3 4 12 anion 5 1 6 7 8 9 rings > 12 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0391B66D00000001 > 14.1828 > 30.502 > 10219947 1 17095520694983483589 10857977 72 17168150052727739659 12423570 1 10658406922686409750 12932764 1 18334575703344102807 14344429 50 18261111872425443924 15775835 57 18113616806732475226 16945 1 18334295357469095518 170605 34 18271804652711634017 18186145 218 18341900645539700713 21040471 1 17894636967227948882 230 275 18408039606565133161 23235685 24 17458350744615035463 23402539 116 18342161289371176941 23552423 10 12318645153579905812 3248919 1 17632290160336162447 5084963 1 17023465235549693383 5337951 7 18340498810937275038 53812653 166 18260547831239106258 7364860 26 18264482897408669651 > 222.35 5.35 1.45 1.09 6.11 0.11 -0.31 -1.34 0.13 -0.73 0.37 -0.69 0.2 0.46 > 428.771 > 137.3 > 2 5 10 $$$$