25102637 -OEChem-04232415083D 63 66 0 1 0 0 0 0 0999 V2000 2.0935 3.7858 -2.7318 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -1.2765 1.7771 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9385 -1.1950 3.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 -2.3854 1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 -1.7296 -2.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4874 -3.3105 -3.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -1.1039 0.8946 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3945 -1.9074 1.3883 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9172 -0.9961 -0.6113 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3010 -3.3342 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 -2.3248 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 -1.1618 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 -3.3789 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 0.2120 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 0.2171 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8464 0.1369 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -1.7778 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -2.5315 -2.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7384 1.4790 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 0.0501 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 0.2033 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 0.8194 1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -1.0953 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 0.9324 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 0.1720 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 1.4442 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 2.5842 -1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1552 -2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 2.4222 -2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 1.3540 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 2.6262 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 1.2844 2.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 2.2042 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3247 2.5812 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 3.8449 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 -2.0167 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9697 -0.7906 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -3.8748 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 -3.9159 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 -4.3296 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 0.6276 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -2.7781 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 1.6203 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 -0.9243 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 1.8298 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 -1.5881 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1265 0.2820 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5547 -0.7694 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 1.4958 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 3.5630 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 1.0128 -2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6688 1.3060 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 3.5760 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4664 1.9982 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0564 1.7316 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 0.3869 2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 2.9486 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 1.9655 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 2.6692 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 -1.8352 -3.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 4.0994 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 4.6758 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4639 3.7481 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 5 18 1 0 0 0 0 5 60 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 40 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 22 1 0 0 0 0 16 41 1 0 0 0 0 17 23 2 0 0 0 0 17 42 1 0 0 0 0 19 27 1 0 0 0 0 19 43 1 0 0 0 0 20 28 2 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 24 47 1 0 0 0 0 25 30 1 0 0 0 0 25 48 1 0 0 0 0 26 31 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 30 34 2 0 0 0 0 30 52 1 0 0 0 0 31 34 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 25102637 > 1 > 1 8 7 5 4 3 2 6 > 47 1 -0.18 10 0.14 11 -0.12 12 -0.14 13 -0.29 14 -0.14 15 -0.01 16 -0.15 17 -0.15 18 0.71 19 -0.15 2 1.45 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.65 30 -0.15 31 -0.15 34 -0.14 35 0.14 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 60 0.5 7 -0.85 8 0.5 9 0.64 > 6.8 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 24 32 33 hydrophobe 3 5 6 18 anion 6 12 16 17 21 22 23 rings 6 14 19 20 27 28 29 rings 6 15 25 26 30 31 34 rings 6 7 8 9 10 11 13 rings > 35 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 017F092D00000001 > 90.6025 > 50.819 > 10006869 2 17607505960890886920 11115154 58 17409612856469832935 11285246 1 10735000968166931640 11513181 2 18131070390056074446 11763715 3 17480009135566214286 12422481 6 17894628124381007600 12633257 1 17022911141871486929 12788726 201 17908152314696653247 13383661 66 9871170808882404236 133893 2 15215299848385040427 14068700 675 17694754700079212094 14142880 1 18334845147616524018 15163728 17 17631463275825718521 16114785 44 18268977838608129922 17974551 9 17241910849937851313 17980427 23 18335139769994646317 20600515 1 16516263828829078107 20764821 26 17029393656825039893 21033648 29 18413385436721499856 21860390 5 18117289047163249063 22907989 373 14117239554582738330 23419403 2 17474949822567375359 25222932 49 16197861738006620237 3493558 16 16979836433803012937 35225 105 17917428782404176363 392239 28 17313092073827700216 513532 50 17978804402493896461 56638632 10 18334566958290574316 > 697.54 9.26 4.58 3.11 4.61 0.77 -1.87 8.46 6.45 -1.84 -2.35 0.02 -0.76 -1.44 > 1486.156 > 389.1 > 2 5 10 $$$$