44633869 -OEChem-05072419543D 56 55 0 1 0 0 0 0 0999 V2000 4.5955 -0.8672 2.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8843 0.4500 -0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1975 -2.3691 0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 -0.6170 0.8403 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 -2.2752 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 -1.8014 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 -2.9207 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 -1.2099 0.6715 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0125 -2.0583 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -2.7740 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 0.0258 -0.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5355 -1.9056 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 2.4077 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 1.1538 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 3.5444 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 2.8360 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 3.0927 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 1.7136 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 -2.5975 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 4.1795 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5544 3.7242 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0059 -1.7317 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 -2.9965 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5752 -1.4334 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 -2.6477 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 -1.0638 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 -3.2179 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -3.8485 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 -1.9723 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 -1.7460 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 -1.1444 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 -3.6846 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 -3.0926 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 -0.2687 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 -0.9791 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 -1.6035 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 2.0844 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 1.5429 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 4.4020 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 3.8790 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 1.5424 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 3.1611 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 3.6949 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 2.2178 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 2.7677 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 1.3492 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -3.5302 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 -2.8267 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 -1.6731 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9732 5.0492 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 4.5159 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 1.2379 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 2.8785 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8157 3.4150 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2244 4.5388 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9416 -1.8280 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 49 1 0 0 0 0 2 11 1 0 0 0 0 2 52 1 0 0 0 0 3 22 1 0 0 0 0 3 56 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 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 2 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 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 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 M END > 44633869 > 1.6 > 1 6 25 40 69 67 30 41 48 78 21 80 42 35 18 14 52 24 60 61 4 46 8 62 28 2 31 51 77 43 72 5 15 7 57 65 20 63 59 54 83 50 17 34 39 66 29 38 26 79 19 44 64 32 76 33 45 75 22 53 27 36 12 3 23 13 49 47 56 82 81 68 10 55 37 74 71 11 16 9 70 73 58 > 16 1 -0.68 11 0.42 14 -0.29 16 0.14 18 -0.29 19 0.06 2 -0.68 22 0.66 3 -0.65 4 -0.57 41 0.15 46 0.15 49 0.4 52 0.4 56 0.5 8 0.28 > 15 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 13 16 18 hydrophobe 3 15 17 20 hydrophobe 3 3 4 22 anion > 22 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 02A90F0D00000001 > 10.3 > 50.82 > 10316853 100 17978518524928138141 10688039 33 17967808375007823782 10864689 126 17329719717406961605 10939801 23 18266176317805206856 12293681 4 18187653551765723659 12788726 201 18334857238244724930 13561361 72 18337953363961655297 1361 2 17834395618954651273 15483637 11 18338235964810836253 19734167 9 17983834732636704040 20621476 7 18411142475697216807 3014063 31 18338234972045364109 338550 245 18334869281196242997 373842 8 18266172842949297799 5283268 108 18410011048626724942 57527573 199 17617092951510368016 653340 110 18341049627328659609 > 429.27 12.44 6.35 0.96 4.2 4.48 -0.25 -3.18 -3.27 8.22 0.74 -0.86 -0.33 -0.31 > 798.401 > 268 > 2 5 10 $$$$