1512045 -OEChem-04252400153D 53 55 0 1 0 0 0 0 0999 V2000 -0.2558 4.3189 -0.4629 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8181 2.7198 0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 -2.5098 0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5392 -0.6112 -0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0292 -1.3916 -0.3044 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.9656 1.6421 -0.3112 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -0.7207 -0.1592 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6349 3.2969 -0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -0.0686 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 0.6381 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 0.9688 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 -1.7422 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9776 -2.4098 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 1.1869 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6556 2.3914 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6392 -3.7560 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 1.0192 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 3.0090 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 0.5796 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 -4.8320 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 -0.7738 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 1.5375 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 -1.1799 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 1.1315 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2486 -0.2273 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -3.4182 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 -0.7984 -1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 -0.1444 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2601 0.2861 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 -2.0579 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3157 -2.5875 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9821 -2.5056 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9905 -2.1189 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 -1.0013 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 1.9215 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 0.2783 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -3.6734 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 -4.1148 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 1.9566 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 0.2955 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 4.2807 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3695 -5.7887 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6458 -4.5707 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 -4.9692 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 -1.4653 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 2.5978 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 1.8791 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 -3.3271 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 -3.3202 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 -4.4301 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 -1.1109 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 -1.5795 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 0.1383 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 25 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 11 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 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 1512045 > 0.8 > 93 81 48 67 82 58 11 51 94 73 80 41 104 13 47 90 64 98 62 20 84 49 35 71 17 45 44 60 86 63 96 97 3 43 34 38 40 102 5 16 59 32 10 28 76 30 89 95 8 57 7 72 37 66 12 75 9 105 18 39 2 101 31 100 6 33 27 70 83 25 77 53 22 69 99 61 54 92 21 42 24 106 26 15 50 78 74 88 23 52 36 79 91 55 85 4 65 68 56 1 29 87 46 14 103 19 > 30 1 -0.38 10 0.21 11 -0.12 12 0.64 13 0.27 14 0.3 15 0.62 17 0.14 18 0.5 19 -0.14 2 -0.57 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.28 27 0.28 3 -0.36 34 0.4 4 -0.36 41 0.37 45 0.15 46 0.15 47 0.15 5 -0.81 6 -0.47 7 -0.87 8 -0.49 9 0.41 > 7.8 > 12 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 6 19 21 22 23 24 25 rings 6 5 7 9 10 11 12 rings 6 6 8 10 11 15 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0017126D0000005D > 91.1205 > 60.941 > 10369192 42 17412716752326083592 10411042 1 18194682790554238567 10616163 171 18411697660581875502 11186622 123 18261949657336669490 11315621 246 18337397045880864332 11552529 35 18273493477060843169 117089 54 17976265952248096163 11796584 16 18271529689411642428 11963148 33 18262512594975329762 12107183 9 17762054342046527104 13540713 5 18193575578145611581 13631057 29 18411419531669447242 13782708 43 17989207075067102774 13989917 61 17616533295364723195 14341114 176 18266744567579258320 14866123 147 18411982447738033427 15042514 8 18410856560473739609 15250474 111 18189605069315435810 15320467 1 17905886976830377482 15361156 5 18114196206780041556 16120349 21 18341906216576728611 17492 89 18338795727238725043 18608769 82 18411699868759535704 21267235 1 18408610279302392881 22122407 14 15913324685019576681 23559900 14 18341041939717404376 24893989 43 16762834044576240575 335352 9 18409445874460571341 4073 2 18410855456324045664 4214541 1 18411698747114052224 463206 1 18047469212407046771 5104073 3 18343293756705301416 5309563 4 18338796852758267423 56633871 153 18411427228615033731 6431902 208 18337387257439925619 70251023 43 18120089744150752161 7970288 3 18194679500319698151 > 521.96 15.42 5.61 0.79 11.1 1.16 0.1 14.11 1.66 -8.61 0.47 0.62 0.05 -0.39 > 1081.751 > 300.7 > 2 5 10 $$$$