11068109 -OEChem-04192412013D 59 59 0 1 0 0 0 0 0999 V2000 1.7023 -0.0258 -3.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 1.2745 -1.8727 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 -0.7211 -0.3971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 -0.7817 1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 -0.1982 -2.1491 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6633 -0.3222 -2.5739 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6011 1.0505 -1.4832 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0330 -1.6506 -2.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 -1.9687 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 0.9977 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -2.5102 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 1.8823 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -2.8706 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -2.1911 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 3.0345 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -2.5386 1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 -1.8624 3.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 3.7932 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -2.2368 3.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 3.8822 1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 3.2340 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2297 1.8128 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 1.1531 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 -0.2231 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1325 -2.0136 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 -1.0835 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 0.4730 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.9086 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 -1.6736 -3.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -2.4553 -2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 -1.7420 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 0.2044 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 1.3531 -2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -2.7197 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 1.7578 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -2.6510 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -3.9581 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -1.1040 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 -2.4852 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 3.7366 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 2.6668 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 -2.2307 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2942 -3.6263 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 -2.1557 3.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 -0.7737 3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 4.2973 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0046 -1.7419 4.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 -1.9297 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 -3.3176 3.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3437 4.4418 2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 3.2432 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 3.8434 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 1.1898 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6192 1.8377 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 1.7789 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 1.0568 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 -2.7580 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6180 -1.9878 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8772 -2.2849 -0.8181 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 7 1 0 0 0 0 2 33 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 15 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 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 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 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 47 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 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 M END > 11068109 > 1.6 > 2 74 80 57 60 68 42 56 3 55 23 36 7 76 86 32 87 38 19 39 26 49 35 89 40 9 77 53 17 50 1 88 85 79 4 10 37 61 25 14 83 33 63 64 31 59 82 65 43 51 27 71 29 62 30 90 15 28 73 69 12 92 52 75 66 93 6 34 84 45 41 11 78 48 46 72 13 67 21 22 18 44 91 81 58 47 70 20 5 54 16 24 8 > 29 1 -0.3 10 -0.29 11 -0.29 12 -0.29 13 0.14 15 0.28 18 -0.29 2 -0.68 20 -0.29 21 0.14 23 0.06 24 0.66 25 0.28 26 0.1 27 0.1 3 -0.43 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 4 -0.57 46 0.15 5 -0.05 50 0.15 6 -0.05 7 0.51 8 0.23 9 -0.29 > 15.6 > 7 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 4 acceptor 4 20 21 22 23 hydrophobe 5 11 13 14 16 17 hydrophobe > 25 > 3 > 0 > 3 > 0 > 0 > 1 > 1 > 00A8E2CD00000002 > 17.6815 > 35.523 > 11221954 11 17407124721336518373 12156800 1 17983297032759254386 133893 2 17096953285636018474 13402501 40 17987535847304777637 19930381 70 17916607439102878389 23419403 2 17534866815438454499 35225 105 17971203757193241295 539174 4 17968642908850416230 56638632 33 17822833373730756739 57091435 65 18410282627571161059 58250162 1 17333953961864239980 > 491.01 6.81 5.06 3.62 5.68 3.85 0.69 -3.31 -3.49 0.66 -2.37 -5 -2.11 -3.04 > 940.954 > 300 > 2 5 10 $$$$