59212908 -OEChem-03282404413D 55 57 0 0 0 0 0 0 0999 V2000 2.2581 2.2625 -1.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 -0.5731 0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 -2.7819 -1.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 2.6335 1.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 1.4693 0.4908 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 -0.7182 -0.5039 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 -1.8692 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3473 -0.7809 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 0.3051 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 -0.7136 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 0.4345 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 0.3566 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 1.4786 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 -0.6762 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0246 0.1703 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 1.2563 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9724 -1.8140 2.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7142 -3.2688 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 1.1889 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 0.4675 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 -1.7411 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 -0.6105 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 -1.7159 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 3.7510 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 2.7041 2.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 2.0066 -2.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9342 0.5989 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 -3.8205 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1767 -1.7470 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 -1.4523 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1052 0.1329 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 -2.0055 2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 -0.8305 2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6174 -2.5648 2.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 -3.5177 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 -4.0348 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -3.3322 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 1.9268 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 1.3452 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 -2.6146 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 4.0552 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 3.4879 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 4.6244 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 1.7594 3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 2.9208 3.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 3.4881 2.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 2.8876 -3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 1.1467 -2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 1.8327 -3.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0197 0.4564 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7445 1.4882 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6095 0.7266 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 -4.5931 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 -3.4351 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4304 -4.2673 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 26 1 0 0 0 0 2 22 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 20 2 0 0 0 0 14 21 2 0 0 0 0 15 19 2 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 59212908 > 0.8 > 1 21 19 18 36 25 32 9 31 27 29 4 28 8 23 3 30 2 16 11 22 17 10 6 26 12 20 24 34 35 7 14 13 37 5 33 15 > 29 1 -0.36 10 -0.15 12 0.62 13 0.41 14 0.31 15 -0.15 16 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.37 25 0.37 26 0.28 27 0.28 28 0.28 3 -0.36 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 5 -0.62 6 -0.62 7 0.14 8 -0.14 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 4 5 13 cation 3 5 6 12 cation 3 7 17 18 hydrophobe 6 11 14 20 21 22 23 rings 6 5 6 11 12 13 14 rings 6 8 9 10 15 16 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0387846C00000001 > 138.237 > 45.848 > 10622 236 18334842923040359218 11578080 2 18118936206061872396 11756154 67 17547578080922271470 11796584 16 18271814548448445574 12107183 9 17834396714228678298 12236239 1 18335706065215563693 12549972 3 15911104663673694476 12553582 1 17916019251352413847 12788726 201 18343029877808480553 13004483 165 18410568479114680189 13009979 54 18410577275481541330 13140716 1 18130504240679071481 13533116 47 18334859403045197122 13726171 33 17554924278662636145 13782708 43 16009042708635595489 14178342 30 18126564523023821518 14294032 229 17983598311773061073 15420108 30 17472131782834513448 15842332 3 18264793028829081276 17349148 13 18409449176409187254 17492 89 18411700976545243078 17818456 19 18341898428983245564 1813 80 17895760582723899862 18681886 176 18058457663643857564 19319366 153 17760085520548716150 20642791 105 18267862775168337449 23366157 5 17836076050647178065 23557571 272 17274275954091033540 23559900 14 17845671256504258662 25147074 1 18336278855503861228 3004659 81 18410859888345140846 312423 11 18261686882799922288 335352 9 18272653485385903397 3411729 13 17272840159825628056 3886686 26 17551796915332161058 4409770 3 18266166250623255237 463206 1 18196084675710744486 5104073 3 18201438150971369747 56633871 153 17758954823422061490 57527293 21 16486671633673021996 6058803 2 18336275569896136348 7164475 11 18410854348148571620 > 543.68 12.34 3.94 1.81 1.36 0.67 -0.16 8.43 -2.09 -2.2 -0.33 1.4 -1.13 -4.15 > 1168.25 > 302.3 > 2 5 10 $$$$