67643958 -OEChem-05112403243D 104109 0 1 0 0 0 0 0999 V2000 4.6700 1.1323 0.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5484 1.8088 -2.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 1.1671 -2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4437 0.6087 1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -1.0579 0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1856 2.0521 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2831 0.0036 0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3984 -2.4847 -1.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 -4.2464 -0.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 -3.5147 0.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 1.4955 -0.0418 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0893 0.5405 0.7608 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3507 1.1116 1.1480 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2969 0.6054 -0.6323 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9905 1.6918 -0.1673 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2674 2.1896 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9229 -0.2563 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 2.7810 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 2.0581 -0.0969 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3553 -0.7818 0.3460 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3538 0.1796 -0.3719 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3720 1.5298 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 -0.1487 1.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -0.0767 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 0.8293 -1.6149 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6119 2.6207 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 0.8247 0.4545 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2389 -0.5666 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 2.1446 2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 0.2574 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 -0.3759 -1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4197 -2.1976 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6269 -0.5906 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8040 -2.8636 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9367 -1.8069 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 2.3402 -1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 3.3281 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8061 1.2650 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1085 -3.8615 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7558 -3.6519 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 0.3156 -0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9787 0.7103 0.2479 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9769 -0.2124 -0.4520 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1425 -1.9260 -0.5362 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6177 -1.6836 -0.2431 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7239 -3.2876 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 -0.2746 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 0.8536 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 2.9815 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 1.4792 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 3.2019 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 3.6251 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7076 -0.9121 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9696 1.9860 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 2.3807 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8996 0.4941 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 -1.0466 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 -0.9187 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 -0.4405 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5170 0.0700 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 2.2439 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1233 3.3994 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8336 3.1515 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 0.0110 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 -1.1730 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 3.1705 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 2.1490 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 1.9397 3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 0.9421 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -0.6557 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4609 0.1533 -2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 -1.0243 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 -1.0461 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2357 -2.1386 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6210 -2.8337 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4974 0.0770 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4993 -0.9370 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1260 -1.5069 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8817 -2.2518 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 2.5760 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 3.1777 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 3.6442 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 3.1857 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 4.1686 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5130 1.9705 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9614 1.8306 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 2.1400 -3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0541 -4.3876 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1807 -3.3558 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3183 -4.6168 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5214 -2.9996 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7208 -4.1286 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9964 -4.4413 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3263 0.4964 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 1.3387 -3.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7269 1.2914 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1432 0.7037 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0438 0.0212 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8948 -1.8275 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8714 -1.9836 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0350 2.0809 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2514 -0.1758 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2546 -3.4165 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1249 -5.1488 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 41 1 0 0 0 0 2 25 1 0 0 0 0 2 87 1 0 0 0 0 3 36 1 0 0 0 0 3 95 1 0 0 0 0 4 38 1 0 0 0 0 4 96 1 0 0 0 0 5 41 1 0 0 0 0 5 44 1 0 0 0 0 6 42 1 0 0 0 0 6101 1 0 0 0 0 7 43 1 0 0 0 0 7102 1 0 0 0 0 8 45 1 0 0 0 0 8103 1 0 0 0 0 9 46 1 0 0 0 0 9104 1 0 0 0 0 10 46 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 28 2 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 27 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 33 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 30 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 30 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 34 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 35 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 41 42 1 0 0 0 0 41 94 1 0 0 0 0 42 43 1 0 0 0 0 42 97 1 0 0 0 0 43 45 1 0 0 0 0 43 98 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 99 1 0 0 0 0 45100 1 0 0 0 0 M END > 67643958 > 1.2 > 1 3 5 2 4 > 33 1 -0.56 10 -0.57 101 0.4 102 0.4 103 0.4 104 0.5 14 0.14 17 -0.28 2 -0.68 20 0.14 23 0.14 25 0.28 27 0.28 28 -0.29 3 -0.68 36 0.28 38 0.28 4 -0.68 41 0.56 42 0.28 43 0.28 44 0.34 45 0.28 46 0.66 5 -0.56 6 -0.68 65 0.15 7 -0.68 8 -0.68 87 0.4 9 -0.65 95 0.4 96 0.4 > 8.8 > 24 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 34 39 40 hydrophobe 3 9 10 46 anion 6 11 12 13 15 16 18 rings 6 11 12 14 17 23 28 rings 6 13 15 19 24 27 30 rings 6 14 17 20 21 22 25 rings 6 20 21 32 33 34 35 rings 6 5 41 42 43 44 45 rings > 46 > 15 > 0 > 0 > 0 > 0 > 1 > 1 > 04082A3600000001 > 198.4344 > 122.009 > 10 15 10519981574029564520 10076449 9 17458633302377529713 11103572 155 18341333280223236371 11497681 19 18411700989286992570 117089 54 18263368147849129971 12013929 29 8068380719517225055 12082328 90 18272369776404024769 12355185 293 18040998414588787901 12539765 74 10881670300379372136 1361 4 18411417302265403042 13782708 43 18342174501170776701 13811026 1 18335419067522891924 14340393 91 18408882919452683465 14856354 85 18336261328316943101 15131766 46 16555911312295712552 15183329 4 16877935062040371081 15352257 5 18411134744835653515 15399244 38 18272364244850937606 15510800 12 17988652860982287958 16067689 302 18342460339502581118 16728433 281 15359634750530045863 18603816 31 17560794490187418263 19841028 212 18339360761085527546 20105231 36 17385730197304457921 2026 5 18341894117169247631 21033648 29 9150589268824827588 21130935 74 18270400606960647785 21814621 53 18131340921915557801 23559900 14 18336259136982334785 23569943 247 18337953368468081147 23576562 1 16081949164167565590 3504750 166 18271243924416795895 4066623 53 15357697501025103998 4149490 64 18410848851366113954 4173938 188 18272926155816989602 44880568 143 17822007601553544924 504579 68 17241036700292898455 5104073 3 11959741481894644701 54039377 194 18343022215818906894 58083652 198 16558460976596146993 6691757 9 15410894085221404005 9831232 110 18408319986863266876 > 887.97 27.09 4.2 1.74 16.2 3.69 -0.08 21.98 5.13 1.22 0.49 -1.38 -0.56 1.24 > 1885.891 > 486.3 > 2 5 10 $$$$