57484312 -OEChem-05082404263D 54 54 0 1 0 0 0 0 0999 V2000 -4.1209 -0.6168 1.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6024 1.2622 -0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4129 -0.5925 -0.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3471 -0.2008 1.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 -1.0717 1.1974 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2271 -0.5164 0.5381 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7610 -2.5320 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 0.8903 0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1175 -3.0910 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 -2.4883 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 1.0833 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -3.0336 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 1.9653 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 2.9031 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 2.4007 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 2.1007 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 1.6307 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 -2.4196 -1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 1.2948 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0610 0.7964 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 0.3933 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3670 -0.1579 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -0.4814 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8902 -1.1955 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 -2.7547 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 -3.0692 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9105 1.5627 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 -2.8950 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0281 -4.1797 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 -2.7051 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 -1.3980 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7254 0.4694 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1033 1.1871 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 -4.1220 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -2.8369 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 2.0107 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 3.2233 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6263 3.8256 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 1.5063 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 3.1693 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 1.3222 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 2.9989 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 2.4109 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 0.7438 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 -1.3359 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -2.6092 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 -2.8354 -2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 0.5274 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 2.1830 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 1.5783 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 -0.0621 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6181 1.2616 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 -0.3815 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 -0.9439 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 2 33 1 0 0 0 0 3 22 1 0 0 0 0 3 54 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 2 0 0 0 0 11 32 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END > 57484312 > 1.6 > 1 6 14 9 41 29 78 21 39 51 22 15 75 52 62 3 23 61 36 64 37 18 17 16 24 66 59 12 30 38 25 67 71 11 4 31 2 69 35 56 19 5 57 43 47 60 74 42 58 49 8 77 48 50 26 20 13 40 44 27 7 76 46 33 10 72 65 28 54 55 53 73 68 34 63 32 70 45 > 19 1 -0.3 11 -0.29 13 -0.29 14 0.14 2 -0.68 21 0.06 22 0.66 23 0.1 24 0.1 3 -0.65 32 0.15 33 0.4 36 0.15 4 -0.57 5 -0.05 54 0.5 6 -0.05 7 0.09 8 0.51 > 14.6 > 8 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 4 7 9 10 12 hydrophobe > 22 > 0 > 3 > 1 > 0 > 0 > 1 > 1 > 036D241800000001 > 8.9667 > 40.655 > 10675989 125 16965185406961545804 107951 10 17313377899685156033 11014199 57 17329990712457955562 11524674 6 18202560674637947311 12467345 10 17822007580231058522 13402501 40 18412267220474050351 14251757 5 18114184185182418002 14647877 51 18054234224285234358 16110190 28 18337956813253125056 20721686 56 18339927008972406430 23559900 14 18261949760263377680 238918 7 18202007616358640942 373842 8 18193832653244217834 445580 160 18410016516473143974 57583515 115 18409166640512114457 6437827 68 18335981978800489178 > 429.27 14 3.95 1.52 27.24 1.8 0.05 -0.57 -3.78 -3.2 1.13 -0.56 0.79 1.61 > 814.766 > 264.5 > 2 5 10 $$$$