20101086 -OEChem-05112409573D 66 69 0 0 0 0 0 0 0999 V2000 -0.9778 1.7339 -0.0045 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4687 1.4490 0.7229 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 5.3413 -0.6601 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 -1.3064 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 0.9663 -0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0154 3.2719 -0.4551 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 -1.2293 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4007 -0.1913 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0717 -0.3694 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8975 1.1055 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1332 -2.4053 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 2.0347 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6553 -2.7973 1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4647 -3.1140 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9802 -2.7651 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1338 -1.7359 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4493 -3.9276 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7133 -0.5887 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 3.4044 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3559 -4.9173 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5087 -3.8980 1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3181 -4.2145 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 4.1336 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8358 0.4200 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8401 -4.6065 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 3.9961 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8515 -6.0109 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 3.3362 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 2.0708 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 3.2213 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 2.8184 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5412 2.5885 1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 2.1857 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -2.2260 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 -0.8040 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4455 -0.0363 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -0.4162 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 -0.8524 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3437 -0.3234 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5344 1.3823 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9687 1.9105 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4038 -3.1650 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8582 -2.2639 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4053 -2.2764 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0876 -2.8257 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7049 -1.3388 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2442 -2.2283 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9872 -3.5216 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5731 -4.4580 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 -0.9789 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -0.0793 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2181 -4.3887 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8106 -5.3707 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9126 -4.2055 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5792 -4.7644 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9565 -0.1149 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3864 0.8610 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5045 -5.4634 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 5.0704 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0140 -6.5769 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4954 -6.7097 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4308 -5.5883 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 3.6201 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 2.9061 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 2.5016 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 1.8212 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 23 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 12 2 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 21 1 0 0 0 0 13 44 1 0 0 0 0 14 22 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 23 1 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 2 0 0 0 0 21 54 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 20101086 > 1.2 > 1 35 38 36 25 32 29 11 20 26 23 40 27 39 28 13 8 19 12 18 22 31 7 15 14 10 6 33 24 17 34 41 16 37 3 5 4 30 21 2 9 > 37 1 -0.24 10 0.37 11 0.1 12 0.64 13 -0.15 14 -0.15 19 0.12 2 -0.36 21 -0.15 22 -0.15 23 0.77 24 0.28 25 -0.15 26 -0.18 28 0.03 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.84 44 0.15 45 0.15 5 -0.79 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 0.37 8 0.37 9 0.37 > 11.4 > 10 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 cation 1 6 donor 5 1 6 12 19 23 rings 5 15 16 17 18 20 hydrophobe 6 11 13 14 21 22 25 rings 6 28 29 30 31 32 33 rings 6 4 5 7 8 9 10 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0132B7DE00000001 > 94.6178 > 50.746 > 10209105 3 18409445895692508983 10258705 36 18269836407826520386 11463208 1 18198346148740138566 11478447 30 18335975372867650498 117089 54 18408044026482204330 11761917 116 18410017629091077268 12013929 27 18260269625660767436 12061779 8 13325435090893704552 12124843 1 17822010904731041398 12717326 120 18198632022095553254 12975358 362 10087356810915788814 13165053 103 18271513278948448631 13383668 90 17462013055467114868 13533116 47 17762056941299137665 1361 4 18409730682047021216 13782708 43 18343017804983101968 14201967 108 18409719656603053538 14344974 204 18411136901547468350 15152005 1 18411136939886202142 15152005 304 18263935495253061034 15152005 77 18340759442322232159 155225 6 9511472120978849108 16067689 391 18187377510059747442 16067689 68 18058742298793183066 19301676 85 18189616210413557739 2026 5 18122621924042057183 208703 8 18336537304606587904 21057603 238 17967807237944400991 21130935 74 18341894129637210384 21792965 2 17618215115006984766 229767 8 18411982455763413330 23569943 247 18411706482650872259 24983565 74 18411409644365582002 2835820 40 9511456724123064062 3504750 166 18129384964297685581 393628 194 9511455615541279058 406291 66 18337388348018285859 474113 269 18125715932682242815 5718773 13 18336824316160581601 6201460 15 18044076978859932154 6441014 3 18411135823019969080 7970288 3 18264485259883210361 9555976 147 17702967915027506873 > 656.29 30.71 9.91 1.14 38.67 6.48 -0.21 73.67 -1.22 7.42 1.07 -0.67 0.14 2.65 > 1368.548 > 373.1 > 2 5 10 $$$$