69933760 -OEChem-04262421383D 62 62 0 1 0 0 0 0 0999 V2000 -2.2184 -0.7177 -0.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 -3.8600 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4588 0.9656 -0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0771 -2.4074 -0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -1.6469 -2.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 -2.1298 0.0294 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5028 -0.2921 0.2837 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2016 -2.5065 0.9908 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2956 -1.5571 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 -2.4300 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 0.6223 -0.7300 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3891 -2.0723 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 1.9073 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -2.4124 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1005 2.7634 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.0999 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 3.0633 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6018 2.5666 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 3.5562 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 2.4093 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 2.2038 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 1.1882 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 3.3947 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 1.4381 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2113 -2.1661 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 0.2192 2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 -2.6420 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 0.2220 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 -2.3202 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 -1.9369 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0658 -1.4233 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 -1.8520 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 -3.4927 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 0.1290 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -2.6152 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 -1.0037 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8995 2.5461 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 1.6624 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 -4.0073 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8344 -3.4810 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 -1.8352 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 0.1742 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 3.1896 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 3.7130 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 1.5945 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 2.4043 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 4.4596 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 3.2742 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 2.6570 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 1.3045 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 1.9951 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 0.9509 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 0.3234 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 4.1692 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3158 1.6906 2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 2.2940 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 -2.8469 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2289 -1.1250 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 -2.3594 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3953 -0.0405 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -0.6473 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4171 0.4184 2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 39 1 0 0 0 0 3 11 1 0 0 0 0 3 42 1 0 0 0 0 4 16 1 0 0 0 0 4 25 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 11 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 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 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 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 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 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 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 M END > 69933760 > 1.6 > 3 137 76 55 80 53 52 62 77 44 102 15 111 112 109 145 66 40 123 106 97 16 95 144 129 34 143 126 105 142 114 4 86 7 122 11 83 64 121 88 104 79 6 119 127 72 134 35 107 131 17 85 43 8 32 57 22 101 69 100 41 147 99 39 132 30 81 113 18 116 60 33 28 27 45 50 78 82 42 63 125 90 10 70 74 140 36 98 103 61 94 138 14 46 59 58 25 19 133 9 56 12 71 130 108 84 118 146 73 117 110 67 21 115 75 51 124 89 139 24 141 91 20 31 96 135 92 29 5 68 65 23 54 37 47 93 120 87 128 2 49 1 48 38 13 136 26 > 25 1 -0.56 11 0.28 13 0.14 14 0.06 15 -0.29 16 0.66 17 -0.29 18 0.28 19 -0.29 2 -0.68 21 0.14 23 -0.29 25 0.28 3 -0.68 39 0.4 4 -0.43 42 0.4 43 0.15 44 0.15 47 0.15 5 -0.57 54 0.15 6 0.28 7 0.28 8 0.28 > 15 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 5 acceptor 5 1 6 7 8 9 rings 5 20 21 22 23 24 hydrophobe > 26 > 2 > 2 > 2 > 0 > 0 > 1 > 1 > 042B1AC000000003 > 33.6052 > 45.672 > 10864689 126 17475796451369702556 1100329 8 18337122155299949381 11513181 2 17988920042144138486 12422481 6 18199445771962568314 12838863 1 18194937807762357191 13122387 1 17544761127308485885 13402501 40 18340764841459457076 13561361 72 18337382765267630952 14114211 80 16896559925942546381 14251764 38 18341328916504561960 14647877 51 18341613677405352516 17093844 170 18411415107800761448 19930381 70 17905617953374502455 20764821 26 18335720333123444308 23559900 14 18410860957797109764 238918 7 18200865258405638064 24941158 1 16630260112734970524 3052486 1 18261117357557578004 373842 8 18410287021633797784 508706 21 18339359652614121632 57527585 103 17677916667273307153 9543594 6 18340207397633088076 > 505.72 11.44 5.56 1.43 5.67 0.72 0.12 -2.44 2.74 -0.88 -0.37 1.96 -0.03 2.47 > 981.33 > 306.6 > 2 5 10 $$$$