53053423 -OEChem-04192419033D 57 59 0 0 0 0 0 0 0999 V2000 -5.7498 1.3151 0.6966 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4063 2.6816 1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9163 0.6690 1.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -1.9040 -1.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2644 1.2434 -0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 0.3221 0.9762 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 -1.3481 0.6582 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 -1.1535 0.9032 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -1.0931 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 0.9027 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 -1.9149 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 0.0424 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -2.1585 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8422 1.1793 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3116 -1.9202 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0035 1.9859 -1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 -2.3780 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0967 1.8554 -3.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 -1.1804 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -3.2152 -1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -0.5561 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 0.2098 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -0.7165 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 0.8154 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5991 -0.1109 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0378 0.6551 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4211 2.4637 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4763 3.3086 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5023 -1.1579 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4554 -1.5177 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 1.9145 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 0.9537 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4154 -1.9562 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 -2.9408 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 0.4793 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 0.0913 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 -3.2269 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -1.9910 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9931 0.1302 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9041 1.5393 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8881 3.0437 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9461 1.6509 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1828 2.2168 -3.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2523 0.8128 -3.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9370 2.4446 -3.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -2.6654 -2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -4.1136 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 -3.5321 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3474 0.3432 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 -1.3053 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5356 1.3795 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2318 -0.2393 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7332 2.2371 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4933 3.0491 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4288 2.7705 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1846 3.5321 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6303 4.2499 0.3761 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 14 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 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 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 53053423 > 1 > 1 145 103 74 55 99 86 21 61 96 140 109 153 106 162 119 144 173 49 160 166 178 161 142 92 154 149 59 128 176 150 129 112 131 11 98 134 110 136 87 102 88 14 125 152 101 135 89 73 126 174 165 120 111 41 147 80 118 62 138 60 22 172 90 180 175 169 32 113 78 105 114 84 58 100 171 52 65 64 63 179 116 30 82 164 19 151 91 35 115 130 26 79 68 51 16 167 168 104 159 50 127 124 56 54 47 163 23 75 95 184 182 83 181 37 132 31 157 42 53 25 57 6 148 139 36 46 97 18 93 170 72 158 108 24 17 77 94 121 146 133 3 156 76 71 67 33 183 137 9 69 141 2 81 15 45 117 107 27 28 185 85 122 177 13 12 8 155 7 34 48 5 44 70 123 66 29 38 10 143 20 39 186 4 43 40 > 29 1 1.33 10 0.36 11 0.27 12 0.27 13 0.45 14 0.11 15 0.05 17 -0.04 19 0.43 2 -0.65 20 0.18 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.65 4 -0.28 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.85 7 -0.81 8 -0.57 9 0.36 > 9.2 > 8 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 5 4 8 15 17 19 rings 6 21 22 23 24 25 26 rings 6 6 7 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032987EF00000001 > 46.0317 > 40.613 > 10006869 2 18189041028703428288 10554248 39 18269266876833104726 10740516 88 10303540554039586244 10883706 17 13686300167217395836 11211813 15 18411691106699120205 11421887 103 18260816094876855797 12895837 130 18271811271272054917 13530399 1 17896889962452013108 13668630 136 12751239203288154592 13673619 4 9511457818838558443 13685833 64 8214139638325475730 13782708 43 9511168634642879987 13911987 19 17489879245095247938 14123256 34 10952046758175107749 14931854 50 17274836761557024456 15183329 4 15267348413961506948 15238133 3 17822302327136599206 15350500 55 18259697900483063588 15510800 12 10519989292007025252 15803439 3 16845292752324210014 16120349 189 18410851092584382558 1768 4 18341345456666297129 17980427 23 18187372072720678103 18643901 69 11239728465377119307 19246450 95 12901812888806715703 20511986 3 18113614569281705139 21033648 29 17168145590236087807 21095086 4 11599711922602211653 21095123 293 17604155939016288164 21585482 111 18264209296347267788 22288116 15 16773511161753802999 23522609 53 16772409326781153587 25269216 80 17418081119766058581 2748736 6 18262233322804547457 2838139 119 18271243811792993819 3103668 31 17700397355325892863 3918712 181 18334851701705605440 393628 179 18272357703172478144 393628 194 18412832390995226785 439807 62 10087649190966996808 5283384 27 18334571339177600421 5372103 7 18261662689418573333 5470011 282 12535344619513132232 57307002 19 17821722815473352141 6327066 14 18343586265494919830 636775 8 11671784901260362032 8863177 126 10015280443754489189 999808 66 10231752301689696661 > 541.66 23.68 3.37 1.84 9.76 0.22 -1.24 28.9 -4.55 1 -0.89 -3.39 0.24 2.79 > 1113.984 > 315 > 2 5 10 $$$$