44246371 -OEChem-04192410553D 53 55 0 1 0 0 0 0 0999 V2000 0.2541 -4.5536 0.1781 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 -2.5356 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 1.4028 0.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 2.0177 0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 1.5008 -0.1944 N 0 0 1 0 0 0 0 0 0 0 0 0 0.7425 -1.8285 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 0.5800 0.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -3.3138 0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 0.1912 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 -0.7388 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -0.9440 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1532 1.6896 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3648 2.5889 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -1.5073 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 -2.3183 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 3.8082 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -0.9394 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -3.1543 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 -0.5824 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 4.9515 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 0.5753 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7308 -1.4257 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4955 0.8897 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 -1.1113 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4654 0.0465 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 2.4467 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2848 2.2642 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 0.2380 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 -0.0448 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 2.5502 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 1.9315 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 2.8453 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3781 2.2786 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.7649 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 -0.8313 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 -2.3972 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 3.5442 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.1691 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 -0.0749 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -1.6860 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 -4.2671 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 5.2657 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 4.6569 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 5.8147 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 -2.3326 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8375 -1.7690 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 0.2262 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 2.9613 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 3.1717 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 2.0604 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4109 3.2001 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7948 1.4836 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7343 2.4170 -0.0449 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 21 1 0 0 0 0 3 26 1 0 0 0 0 4 23 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 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 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 > 44246371 > 0.8 > 2 32 21 19 59 41 94 121 97 100 125 10 65 95 118 108 60 81 112 34 55 134 91 36 133 49 14 113 28 56 111 116 101 93 136 63 1 122 8 31 92 85 20 129 30 26 107 138 105 40 109 51 83 82 11 110 47 103 53 4 87 74 72 22 132 99 64 46 43 9 23 137 71 96 6 128 52 42 44 73 115 38 45 50 124 123 66 67 130 120 27 70 57 89 69 54 80 3 119 79 12 90 39 102 78 62 88 18 33 104 13 127 126 5 77 114 35 117 86 75 131 15 61 25 16 84 24 48 17 135 68 37 76 58 7 106 98 29 > 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 0.08 22 -0.15 23 0.08 24 -0.15 25 -0.15 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 > 8 > 02A3256300000002 > 91.1872 > 60.942 > 10411042 1 17689717459377054826 10595046 47 18270113638662561319 10937287 8 18193276510602138950 11135609 187 18192138503346630157 12107183 9 17910957937884790745 12788726 201 17203055063059386265 13590594 115 18121221974586324216 1361 2 18264205979539939797 138480 1 18193837033751416362 14251764 75 18340496654784947993 14790565 3 18338801220629185673 14840074 17 17532090677480691484 14849402 71 18408605842912321394 15196674 1 18341890771336034241 15439362 3 18410578418444404780 15840311 113 18335425617833932461 18681886 176 18341040814626000450 21033648 144 17968929915617806415 21033648 29 16878216485867663367 21709351 56 18339633426350811855 23559900 14 18199735965179758915 245318 6 17679313115613178284 24771293 8 18271507738403953434 283562 15 17541935838251343234 3004659 81 18130224857013869066 350125 39 18339641122815648064 397830 11 18115325423193012809 474 4 18408317808787430691 5104073 3 18411694366516358395 5312544 6 18410291427932678804 6058803 2 18272077272215347495 6327066 14 17973435796247916108 633830 44 18413668011009631119 7288768 16 17824536607172126666 7808743 9 17975972382558174168 9981440 41 18119808277500310080 > 521.96 12.82 5.74 0.88 8.5 0.11 0.08 11.68 0.59 -8.22 0.18 0.67 0.17 -2.34 > 1082.33 > 299.9 > 2 5 10 $$$$