70579808 -OEChem-04262418503D 46 47 0 1 0 0 0 0 0999 V2000 3.2553 -0.6940 2.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 0.7735 2.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 -0.3032 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 0.1743 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 0.8724 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4483 0.9318 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2598 1.6272 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5165 2.0913 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 -1.0655 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 -0.4256 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -0.4285 0.1159 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8480 -1.1261 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 0.7992 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 -2.4061 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 1.5081 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -2.4668 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 -3.1066 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 -0.0244 1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9358 0.5262 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 2.7428 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6865 -0.9906 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1425 -0.6839 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 0.8304 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 1.5772 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 0.5057 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 1.3108 2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 0.2421 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0813 0.9775 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2517 2.4927 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 2.8500 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5001 2.5703 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -1.1602 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 0.6188 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 0.4913 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 1.5442 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -2.9191 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 1.8452 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 -3.0273 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3724 -4.1504 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 0.0700 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9017 1.0406 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9628 -0.2726 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 2.4750 -2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 3.4648 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 3.2414 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -0.4521 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 46 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > 70579808 > 0.8 > 1 36 38 9 118 95 75 6 78 32 112 24 19 55 27 103 57 117 10 91 106 26 12 101 20 84 83 43 110 34 87 90 2 89 65 7 68 52 50 62 23 58 102 25 114 8 85 81 115 51 40 92 97 56 120 30 3 66 21 54 60 15 86 63 99 17 11 31 71 37 67 105 73 100 39 28 108 4 53 79 44 14 121 49 69 74 82 107 18 104 64 113 61 72 93 5 42 70 33 13 41 77 35 22 45 48 109 94 59 46 76 98 119 80 16 47 29 96 116 88 111 > 16 1 -0.65 10 -0.15 11 0.2 12 -0.14 14 -0.15 16 -0.15 17 -0.15 18 0.66 2 -0.57 3 0.14 33 0.15 36 0.15 38 0.15 39 0.15 46 0.5 9 -0.14 > 6.2 > 6 1 1 acceptor 1 2 acceptor 3 1 2 18 anion 3 15 19 20 hydrophobe 6 3 4 5 6 7 8 rings 6 9 10 12 14 16 17 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0434F66000000001 > 38.5405 > 30.504 > 10165383 225 18272105902134468041 10498660 4 18343580750567423441 12160290 23 18055899138129396175 12173636 292 18197212766192534326 12403259 118 18188196633542921745 12633257 1 17604703357628695897 12644460 14 18040435456387991442 12788726 201 18048024465821271755 12892183 10 16660366957026994241 13544653 18 9799698073520039324 13583140 156 16950553385622941941 13965767 371 18113898243155006268 14123255 52 18410299124450964845 14251751 93 18263649630913718652 14251764 38 17827063014632466485 14341114 328 16733282225637028477 14848178 5 11455619738170700388 14957384 54 18186792582663395012 15342168 16 18340774741517524933 15534591 1 18043537316102481598 15842332 3 18044072748269379698 16752209 62 18127397058946765550 17834072 32 18409168826497747597 1813 80 17897987072654370098 18186145 218 17203605999719819275 18785283 64 18265340512199276287 19107657 9 18272088288331103667 200 152 10807938149931140165 204376 136 18411985745703178439 20600515 1 17845917611549487152 21069387 34 12751248020776683900 21475661 188 17683235868617230037 21524375 3 18271795805480476743 21618674 53 18115311223192081922 21756936 100 17532665739890181204 21864079 5 18334573568212788828 22849341 161 18042672907069317018 22907989 373 18053091002627256471 23557571 272 16628530713634907383 23559900 14 17974010544724301923 25 1 17989492887633747487 27216 239 18187936109653953749 314173 85 12107788480380091167 350125 39 18198069268929203259 458136 41 18271536286408010775 474 4 18340205172839873015 57724786 102 18263650563006407641 6049 1 17272571895814715842 7226269 152 17917996070944376064 7615 1 18044912779294759446 7808743 9 18339929332290841260 7970288 3 8646767772736793689 81228 2 17839166760447460231 > 399.85 9.4 2.9 1.67 0.37 1.12 0.92 -8.4 -0.39 -0.01 -1.36 -0.64 -0.35 -1.17 > 818.791 > 229.7 > 2 5 10 $$$$