6294687 -OEChem-05191304513D 62 64 0 0 0 0 0 0 0999 V2000 4.5246 0.7793 -0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 1.5258 -2.5344 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 0.0538 -0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3741 0.0169 -0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 4.0297 -0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 1.6374 3.3660 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5769 2.4311 2.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 -0.0693 -0.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 1.9782 -0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 1.9874 2.3258 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2030 -2.6055 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -1.1663 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -0.5349 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0659 -3.5690 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 -2.6328 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 -1.5173 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 1.2662 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -2.2752 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 2.2520 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 2.0701 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 0.5919 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 -3.6675 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 1.6380 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 1.8775 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 2.7727 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 1.3833 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3262 2.1322 -1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 -2.1294 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 0.5829 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 2.8072 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 -1.6114 2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 -4.2908 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 -3.5217 -1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 -4.5146 1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 0.2920 -3.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1087 -2.9415 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 -1.1480 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7919 -0.5376 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 -1.1367 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -0.4525 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 -3.5161 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3618 -4.6000 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 -3.3596 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2221 -1.8917 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 -3.6175 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5617 -2.4481 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7549 3.8573 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 1.0940 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 2.4225 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0945 -1.5388 -2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 -2.0163 2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 -0.5325 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 -1.7695 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 -5.3742 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1397 2.4451 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 -4.0067 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7361 -4.2591 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -5.5789 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -4.3908 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 0.1454 -3.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7819 0.3336 -4.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 -0.5484 -2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 23 1 0 0 0 0 2 35 1 0 0 0 0 3 21 2 0 0 0 0 4 29 2 0 0 0 0 5 30 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 29 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 55 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 28 2 0 0 0 0 17 23 2 0 0 0 0 17 26 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 27 2 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 20 30 1 0 0 0 0 22 32 1 0 0 0 0 22 34 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 33 1 0 0 0 0 28 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 6294687 > 1 > 1 12 13 4 14 9 2 7 18 15 8 10 11 6 17 5 16 3 > 38 1 -0.36 10 0.91 13 0.28 16 0.12 17 0.08 18 -0.14 19 0.03 2 -0.36 20 0.03 21 0.62 22 -0.14 23 0.08 24 0.13 25 -0.18 26 -0.15 27 -0.15 28 -0.15 29 0.69 3 -0.57 30 0.62 31 0.14 32 -0.15 33 -0.15 34 0.14 35 0.28 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 54 0.15 55 0.37 56 0.15 6 -0.52 7 -0.52 8 -0.24 9 -0.49 > 8.4 > 14 1 1 acceptor 1 2 acceptor 1 20 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 3 11 14 15 hydrophobe 6 16 18 22 28 32 33 rings 6 17 19 23 24 26 27 rings 6 8 9 20 21 29 30 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 00600C9F00000001 > 152.1139 > 71.137 > 10305334 12 15900944966186075342 10928967 22 17909002232637203958 11135609 99 18411417268796981102 11211813 140 17606095313991841122 11285246 1 17894631495740301354 117089 54 18117007782277063043 12712778 12 18271239414004913030 13383661 66 16592827470536598075 13636023 51 18129084775331529528 14866123 147 18411134710892419203 14918310 93 12483743198433164342 15439362 3 17182774373459221685 17809404 112 17621853802113219735 17909252 39 17900831753415000816 19309040 13 16519674561116986020 19315092 285 16841903116794918551 20775530 9 18055647345486622998 21458453 9 17988342863834821426 23559900 14 18267008626394992525 238 59 14419510676751519273 3383291 50 18341607058713621503 44062 13 18411135831557052050 463206 1 18336266756485737602 66674814 147 17749102310426930050 70251023 43 17543068335454344499 7970288 3 17831584536709963211 9831232 110 17400635425776318511 > 664.26 12.37 5.94 2.33 16.11 4.62 -0.31 11.02 0.53 -3.86 -0.82 1.13 -0.22 -0.78 > 1425.605 > 365.2 > 2 5 10 $$$$