446304 -OEChem-04232403383D 54 54 0 1 0 0 0 0 0999 V2000 4.3146 -0.7566 2.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 3.7642 -1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0685 -0.8895 0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5688 -1.0313 1.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 -1.2981 1.4768 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3833 -0.0818 1.2812 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9921 -2.6230 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 -2.8531 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 1.2126 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 -2.8288 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 1.6616 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 2.9911 -0.3413 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2215 2.8062 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 2.0214 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -3.0259 -2.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 1.9319 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 1.1434 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 1.0348 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5733 0.3087 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4163 -2.9691 -2.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9396 0.1346 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8636 -0.6534 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 -1.2104 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3124 -0.1967 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0731 -2.7327 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -3.4071 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -3.8215 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 -2.0834 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 1.8418 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -1.8707 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -3.6132 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 1.0380 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 3.5393 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 3.8004 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 2.3209 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 2.4990 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 1.0045 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 1.4593 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 2.9448 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -3.9932 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -2.2499 -2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 1.6269 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7756 0.1351 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9366 2.0406 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 0.5081 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6842 0.8601 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -0.6766 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 -3.7516 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -3.1145 -3.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -1.9996 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 3.9048 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3920 1.1128 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 -0.4069 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6638 -1.3977 0.6441 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 12 1 0 0 0 0 2 51 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 9 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 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 > 446304 > 1.4 > 1 25 60 32 50 76 14 28 66 83 49 16 7 30 63 8 40 17 42 9 41 37 86 29 5 34 39 4 64 51 38 79 47 35 46 73 69 71 81 11 43 23 72 33 53 61 65 67 18 94 92 80 22 19 58 26 82 87 89 13 84 31 57 44 20 70 77 3 74 45 68 90 59 2 12 54 52 75 78 27 85 91 36 62 55 93 88 56 48 10 15 6 24 21 > 18 1 -0.3 11 -0.29 12 0.42 2 -0.68 21 0.06 22 0.66 23 0.1 24 0.1 29 0.15 3 -0.65 32 0.15 4 -0.57 5 -0.05 51 0.4 54 0.5 6 0.09 7 0.09 9 -0.19 > 14.6 > 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 4 7 8 10 15 hydrophobe > 22 > 3 > 0 > 1 > 0 > 0 > 1 > 1 > 0006CF6000000001 > 9.7194 > 40.655 > 12717326 69 18045515355160325091 13533116 47 18335138739181760537 14211702 104 18333734594419107609 14251740 57 18341615867189937418 15003188 105 17459178600125699850 15419008 42 18049708639110471461 1768 124 18340764931796454883 19301679 30 18411145715094633841 1979834 28 18202278082991046042 20397935 70 18411700984870686497 20645477 70 18113896078607942288 21197605 99 18263362653947128979 21585482 310 18113908143418691723 25222932 49 17968086474673301610 465052 167 18260544519903957368 513532 50 13479144522421856894 6025842 7 17968660539923586796 > 429.27 16.13 4.73 1.97 42.55 0.1 -0.07 6.45 8.38 -7.13 -3.18 -1.9 1.55 0.26 > 813.009 > 265 > 2 5 10 $$$$