5353355 -OEChem-10101911183D 53 52 0 0 0 0 0 0 0999 V2000 3.0810 0.4309 -1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.0892 -0.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 1.1649 -0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 2.9798 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 2.5203 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 2.1114 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 3.3075 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0422 0.6754 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 2.7357 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9532 -0.3476 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3063 1.0875 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 0.8545 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8248 -1.7807 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 -0.2139 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5031 -2.3609 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 0.2451 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 -2.7877 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 -3.3679 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4184 0.0494 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 -0.5690 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 -2.5412 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 -1.1524 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -1.9519 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9012 3.0130 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 4.0091 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 2.5337 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 1.4731 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3088 2.1853 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0713 2.5259 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 3.3330 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 4.3460 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0213 0.4775 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 2.7222 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 1.7118 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 3.3415 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9755 -0.1477 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 1.7616 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8900 1.6029 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 0.2026 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 1.8100 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6276 -2.3615 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9630 -1.8814 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0326 -0.8923 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4784 -0.7051 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 -2.4378 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6896 -2.7205 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1544 -3.4796 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1142 -4.3768 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -0.6657 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -2.4377 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -1.0412 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2503 -2.0634 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0130 -0.9069 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 1 0 0 0 0 2 53 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 2 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > 5353355 > 1.2 > 7 54 81 49 125 33 120 179 21 13 111 86 80 95 67 167 130 82 38 42 70 104 172 40 142 16 169 164 57 185 126 149 171 26 131 127 65 183 51 39 22 90 71 115 5 101 112 192 100 18 129 114 175 32 191 121 123 109 24 75 78 168 105 23 89 117 29 186 76 139 61 119 154 174 180 12 160 43 28 30 44 50 116 178 11 72 59 88 45 110 99 155 17 68 91 187 141 176 147 94 1 66 138 107 190 156 135 140 136 84 161 165 143 144 48 102 122 173 60 8 184 73 85 151 31 118 64 56 158 163 170 46 134 52 128 41 14 93 188 77 98 62 152 150 58 148 10 177 79 182 92 106 27 132 113 69 37 36 103 3 159 108 137 6 63 34 83 15 133 2 53 162 87 19 47 55 97 189 146 35 157 181 25 96 145 74 124 4 20 166 9 153 > 27 1 -0.57 10 -0.29 12 0.06 13 0.28 14 0.06 15 -0.29 16 0.49 17 -0.29 18 0.28 19 0.66 2 -0.65 20 -0.14 21 -0.29 22 -0.15 23 -0.15 3 -0.57 32 0.15 36 0.15 45 0.15 46 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.5 6 0.14 8 -0.29 > 14 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 19 anion 5 4 5 6 7 8 hydrophobe > 23 > 0 > 0 > 4 > 0 > 0 > 1 > 2 > 0051AF8B00000007 > 12.0567 > 30.505 > 100830 39 18410575080368124632 10454371 7 18413111662621403336 10670039 82 18410569600649536767 10730089 173 18410575093601296635 10864689 126 18270390603792567569 10951579 204 18267321871434605772 12645989 146 18055631965731449975 13383665 225 18189343545306145732 14040221 97 17627776841578494120 14765038 42 18129956559904548249 15297060 5 18272653411944217753 155225 5 18339641127675871529 15629462 23 16916236446693990664 18336668 15 18113337553055846637 21859007 373 18272087206236962462 445580 160 18342458140315086868 5047190 69 18342168999101691952 59567204 34 18410855473356325361 59755656 215 18413390938859922462 59755656 520 18335414630526152876 6299153 45 18261951839143041706 > 455.72 21.89 4.33 0.82 34.64 0.34 0.03 4.75 -1.59 -8.59 -0.28 0.36 0.03 0.69 > 865.65 > 277.7 > 2 5 10 $$$$