20638225 -OEChem-04162400143D 81 86 0 1 0 0 0 0 0999 V2000 1.5293 1.9273 -1.2626 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 2.5732 -0.7272 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 1.8491 -2.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5035 -0.7583 -2.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -1.5193 1.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 0.2848 -0.7576 N 0 3 1 0 0 0 0 0 0 0 0 0 4.4160 -3.7889 -0.7629 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 -1.6589 -0.6984 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6607 -0.0101 -0.9025 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 -4.0657 1.9534 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 -1.4972 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 -0.4685 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 -0.8124 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 -1.7035 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 -2.8668 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 0.1762 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 -2.4914 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -3.6424 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -0.2960 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 -1.0822 2.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2912 0.9045 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 -0.2994 -0.9213 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9415 2.5865 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -0.3464 3.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 0.6388 2.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 0.4520 -1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 2.4893 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 3.2086 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 0.5083 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8534 -2.1740 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3193 3.0141 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9407 3.7335 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 1.5178 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2943 -3.6496 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 -0.4170 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 3.6362 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 1.1686 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 -4.5425 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 -3.8176 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 2.6988 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 1.9445 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 3.4847 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7463 3.1114 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 -0.9063 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 0.2155 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 -0.7409 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 -2.2513 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -2.7512 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 -3.4741 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 -1.9184 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 -2.6586 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -4.6405 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 -3.1590 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -4.2918 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 -1.8564 3.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 1.6744 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 0.2143 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 -0.5462 4.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4154 1.1952 3.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 -0.0312 -2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 1.4710 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -2.2614 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 2.0238 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 3.3116 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2938 2.9413 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 4.2206 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5347 -1.3265 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 4.0461 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5429 -0.5031 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 -5.6006 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 -4.3064 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 -4.4305 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0061 -4.8435 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 -3.5963 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 -3.1428 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 3.0039 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 -3.9412 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1857 -3.4758 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 1.6547 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0363 4.3963 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3805 3.7367 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 23 1 0 0 0 0 4 19 2 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 54 1 0 0 0 0 8 22 1 0 0 0 0 8 30 1 0 0 0 0 8 62 1 0 0 0 0 9 35 1 0 0 0 0 9 37 1 0 0 0 0 9 69 1 0 0 0 0 10 34 1 0 0 0 0 10 77 1 0 0 0 0 10 78 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 21 2 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 20 55 1 0 0 0 0 21 25 1 0 0 0 0 21 56 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 31 1 0 0 0 0 27 63 1 0 0 0 0 28 32 2 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 29 35 2 0 0 0 0 30 34 1 0 0 0 0 31 36 2 0 0 0 0 31 65 1 0 0 0 0 32 36 1 0 0 0 0 32 66 1 0 0 0 0 33 37 1 0 0 0 0 33 40 2 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 41 2 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 43 1 0 0 0 0 41 79 1 0 0 0 0 42 43 2 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M CHG 1 6 1 M END > 20638225 > 1.2 > 4 151 144 60 74 52 131 127 149 99 122 150 95 163 57 82 87 107 155 14 159 111 15 23 120 109 78 105 45 164 55 113 158 110 143 124 70 25 96 83 154 16 66 102 20 11 114 128 56 65 53 117 101 160 81 141 145 139 21 161 68 62 80 27 166 84 77 3 132 89 49 115 118 85 137 43 98 103 17 46 76 5 104 108 90 136 7 112 48 12 69 28 39 30 147 129 93 156 130 10 75 153 148 58 6 133 142 64 100 134 73 63 50 31 146 42 86 88 152 106 135 35 116 92 18 97 157 54 26 67 165 61 44 36 125 13 37 79 121 94 38 2 71 22 126 47 9 140 91 167 32 119 8 138 59 1 41 29 72 33 40 162 19 51 34 123 24 > 57 1 1.68 10 -0.99 11 0.14 12 0.5 13 -0.14 16 0.36 17 0.27 18 0.27 19 0.9 2 -0.65 20 -0.15 21 -0.15 22 0.36 23 -0.01 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 -0.18 3 -0.65 30 0.57 31 -0.15 32 -0.15 34 0.33 35 -0.3 36 -0.15 37 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 54 0.36 55 0.15 56 0.15 58 0.15 59 0.15 6 -0.64 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.27 7 -0.9 76 0.15 77 0.36 78 0.36 79 0.15 8 -0.73 80 0.15 81 0.15 9 0.03 > 10.4 > 18 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 cation 1 9 donor 3 34 38 39 hydrophobe 5 6 11 12 13 16 rings 5 9 29 33 35 37 rings 6 13 16 20 21 24 25 rings 6 23 27 28 31 32 36 rings 6 33 37 40 41 42 43 rings 6 7 11 14 15 17 18 rings > 43 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 013AEA1100000004 > 111.6955 > 91.546 > 10721379 63 18201164269834389684 10816530 23 18410009983036836419 11421498 54 17757554427485837075 11578080 2 18337118967853908840 11828422 8 17488158556980068712 12422481 6 15864334874775665480 12608794 3 18190439594245132360 12930653 34 18193554699533327062 13911987 19 9700185712722951563 14068700 675 17915174607911238258 14747281 78 17131829880906834481 15439362 3 18411419475566710944 16112460 7 18410575050530492817 16628084 112 17401211066898955366 23559900 14 18341602703221066582 3493558 16 18412262848229368240 3552219 110 17415835800763019858 3633792 109 18189030081095730789 4516262 110 18340474660221035085 5776283 40 18338248071959289614 > 840.39 11.77 6.12 2.35 8.58 2.66 1.07 -8.12 -0.7 -2.08 0.87 -0.56 0 0.25 > 1832.445 > 459.6 > 2 5 10 $$$$