68374597 -OEChem-04182405413D 48 49 0 0 0 0 0 0 0999 V2000 3.8555 -0.3203 0.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 0.5189 -1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 1.8422 -0.5802 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0957 1.4365 1.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4162 2.1241 0.6599 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 -0.9009 0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 1.0471 0.3462 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3793 1.4868 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 -1.0112 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 0.2413 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 -0.3534 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 -2.3808 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3239 2.1531 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 -1.0650 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -3.0926 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -2.4346 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 -0.4145 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 -3.1031 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 3.4202 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 -0.4544 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8953 0.4248 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6134 0.6017 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 -1.0708 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 1.0413 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5301 -0.6312 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3101 0.8949 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 1.2194 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 2.1913 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 0.4963 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 -0.4986 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 2.4037 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1248 1.4574 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8505 -4.1593 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 -3.0038 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8668 -2.9174 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 -2.7874 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0039 -4.1851 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 4.1504 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6105 3.8801 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5129 3.2016 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -1.6684 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 1.1287 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9355 -1.8945 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 1.8652 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2658 -1.1197 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6396 1.0486 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9871 0.1677 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3463 2.4032 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 17 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 26 1 0 0 0 0 5 48 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > 68374597 > 1 > 1 3 7 15 14 12 6 5 8 17 10 13 9 11 4 16 2 > 31 1 -0.36 10 0.28 11 0.13 12 -0.14 14 0.09 15 -0.15 16 -0.15 17 0.54 18 0.14 2 -0.57 20 0.12 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.42 3 -0.52 33 0.15 34 0.15 4 -0.52 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 48 0.4 5 -0.68 6 -0.55 7 0.91 9 0.08 > 9 > 11 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 donor 6 20 21 22 23 24 25 rings 6 9 11 12 14 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0413504500000001 > 84.8708 > 55.904 > 10 15 18113617919081597080 10411042 1 17906733601743821726 10493431 412 18265330780514844886 10670039 82 15051744066553490379 10835480 77 18335419063233277273 12236239 1 17346308272873866943 12403259 415 18041837291074813599 12788726 201 17489594419795737257 14341114 176 18336268947013952051 14790565 3 18120657096261314596 14849402 71 18342178895218324065 15183329 4 14333138472238329100 15475509 35 16443896147528616186 15927050 60 18339078315409641774 1601671 61 18410289242295406960 20642791 178 17898015878535501644 21130935 74 18261397703053543891 21267235 1 18197780998813772174 21521721 280 18411701028147803336 21859007 373 17169256054536579533 22224240 67 18187925122547491835 23559900 14 18334295362476076411 23569943 247 9943537310354050229 293599 30 18340768260416851004 3411729 13 18407758149417313570 350125 39 18123748918199754390 4073 2 18261115192778620787 4169191 19 18409166619502080061 4340502 62 17167858673641068362 5104073 3 18115587033038383913 58260988 393 16008739187444288516 > 495.76 18.1 3.28 0.96 13.91 0.59 0.01 -15.62 1.96 -6.5 -0.05 0.32 -0.11 0.01 > 1042.552 > 279.5 > 2 5 10 $$$$