22333441 -OEChem-04242421123D 56 58 0 0 0 0 0 0 0999 V2000 -1.2327 1.8909 -0.5709 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1850 1.6979 0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 2.1111 -1.7038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 -2.4368 -0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -2.8626 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5003 0.5556 0.5015 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 0.7295 -0.7423 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 0.0526 -0.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2576 0.5008 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 -0.5625 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9486 0.0501 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 -0.2319 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 1.8374 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 1.4156 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -0.5049 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 1.6047 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 2.3922 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 -0.6198 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 0.8097 2.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6938 -0.0191 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 0.2636 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5013 0.7760 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 1.0488 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 -2.0457 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0513 -0.5411 2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 -3.8423 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -4.0698 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1745 -1.3798 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -0.9867 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 0.2884 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7004 -1.2138 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 2.4221 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 2.4325 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 -1.0083 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 -1.1725 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 2.5674 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 1.1180 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 3.1280 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8134 2.9321 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9777 1.1299 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 -0.0683 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6550 1.6261 2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8472 -0.9514 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9369 -0.1966 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4161 0.7224 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 1.3628 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3385 1.3454 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 -0.9124 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9536 -0.3510 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3337 -1.2147 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 -1.0573 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 -4.2312 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 -4.3523 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -5.1369 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 -3.5666 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 -3.6495 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 23 2 0 0 0 0 4 24 1 0 0 0 0 4 26 1 0 0 0 0 5 24 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > 22333441 > 1 > 1 37 28 30 32 9 22 25 24 4 14 36 17 19 15 26 12 34 13 8 35 21 11 38 29 18 23 7 3 33 27 16 2 20 10 6 31 5 39 > 24 1 -0.08 10 0.18 11 -0.18 12 0.27 13 0.27 14 -0.14 15 0.3 16 0.3 17 0.46 18 -0.09 2 -0.56 21 0.1 22 0.27 23 0.69 24 0.81 26 0.28 3 -0.57 4 -0.43 48 0.37 5 -0.57 6 -0.81 7 -0.66 8 -0.49 9 0.28 > 9 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 8 donor 3 9 19 20 hydrophobe 5 1 11 14 18 21 rings 6 2 9 10 11 14 17 rings 6 6 7 12 13 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0154C80100000001 > 63.9966 > 45.732 > 10 15 18408040736658873680 10493431 412 18411980264908300670 10692045 39 18201439113249901554 10939801 23 18190184666783642124 11445158 3 17823707545651535605 11607047 141 16627463981952077343 12107183 9 18336256891346558194 12236239 1 17894349998877472324 12422481 6 18260261911245758690 12596602 18 17530686527990865984 12616971 3 17822286925141425484 12633257 1 18342454885168077264 12788726 201 17836094741806981975 12839892 36 18408606967940701287 12925494 130 17906736899640167817 13140716 1 18124329443860574553 13533116 47 17631462185304873886 13540713 4 18045788875856902077 13540713 5 17973729369935996508 13782708 43 13695859338378353144 14251764 30 14417848138171614288 14466204 15 18412266120989387449 14739800 52 17416691245987864025 15537594 2 17749390399599904980 16110190 28 18260542355899504808 16728300 4 17750216029104284178 16994733 274 16056607525860762787 17913733 40 18271248227024655579 1813 80 16588309354573186236 18222031 100 11386371482045367645 1979834 28 18337117778279888398 20554085 129 17989480814549133707 21033648 29 17203612627186822148 212916 134 18343578551485742808 21304303 64 14333134091672342179 21403212 168 18187919565302773099 21781055 127 18129124263508430756 21859007 373 17751061532050927380 221357 26 8790887389323851486 22182313 1 18043532699044183711 22224240 67 18272650160527302121 229767 44 18335132107714779714 23559900 14 17977106752219535503 23569917 315 18411707612185774367 25147074 1 18043818799384290892 2838139 119 15913320287046645272 4340502 62 18273214179943443374 437815 12 13262396656818689959 5104073 3 18192446173523616569 5265222 85 18267036123133986836 5385378 56 18270692960783739419 54039377 194 17240758429836655138 58807428 26 18410017636568519414 7064713 232 18339633534347031242 7226269 152 18060421313178910305 9953998 17 18267847524429942648 9981440 41 18410298008223919011 > 521.08 15.53 3.5 1.46 9.37 4.63 -0.65 -6.65 -10.46 0.04 1.26 1.14 -0.41 -0.66 > 1071.656 > 302.9 > 2 5 10 $$$$