46881213 -OEChem-04242420283D 57 59 0 0 0 0 0 0 0999 V2000 -2.4901 -2.8409 -0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7953 2.3185 -1.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6546 2.8996 1.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 -1.2110 -0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6404 -0.0018 0.2617 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7650 1.8438 1.2118 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 -2.0068 0.8556 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1180 -1.1128 0.8458 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8291 4.5401 -0.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5514 0.2259 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0041 -0.2371 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5797 -0.9504 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9774 0.9333 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1218 -0.5226 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4380 0.4960 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 -1.6775 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4036 1.6491 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 -1.9710 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 -2.0867 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 -1.3371 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -3.3547 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 -1.4345 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 -3.4703 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 -4.1043 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -0.1529 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4327 1.1278 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 2.2648 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7546 1.1239 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7025 3.3982 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5504 2.2571 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0244 3.3943 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 0.9767 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4071 0.7068 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1554 -0.7025 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2177 -1.0008 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 -1.4270 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 -1.7113 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7744 1.6955 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8078 1.4152 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9936 -0.0179 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 0.1934 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6514 -0.2764 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6342 0.0459 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -0.2087 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 -0.2586 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 -3.9166 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 -4.0739 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 -5.1817 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7498 0.6029 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5470 1.2381 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 2.3250 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2020 0.2588 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2818 4.2786 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5791 2.2422 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0269 3.6025 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7873 4.5381 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4480 5.3651 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 55 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 4 44 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 17 1 0 0 0 0 6 50 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 9 31 1 0 0 0 0 9 56 1 0 0 0 0 9 57 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 M END > 46881213 > 1.4 > 1 35 56 3 47 10 59 69 8 92 83 70 4 37 15 88 79 36 89 63 44 90 9 80 58 19 23 67 57 94 41 55 68 60 34 50 54 2 31 5 51 46 86 25 91 24 65 27 87 21 72 78 74 75 16 32 18 71 81 64 26 52 53 93 84 49 14 62 77 38 17 40 42 7 28 82 11 76 13 61 73 6 30 33 45 12 66 43 85 48 20 39 29 22 > 41 1 -0.57 14 0.06 15 0.06 16 0.57 17 0.57 18 0.12 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 0.17 23 -0.15 24 -0.15 25 -0.3 26 -0.02 27 -0.15 28 -0.15 29 -0.15 3 -0.44 30 -0.15 31 0.1 4 -0.55 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.59 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.4 57 0.4 6 -0.39 7 -0.23 8 -0.42 9 -0.9 > 12 > 11 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 donor 1 9 cation 1 9 donor 3 10 12 14 hydrophobe 3 11 13 15 hydrophobe 5 5 7 8 22 25 rings 6 18 19 20 21 23 24 rings 6 26 27 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02CB59BD00000001 > 80.9493 > 55.82 > 10029044 110 18342176661893008113 10066227 49 9511452330740077501 10533779 1 18341607170504279304 11374522 155 18262238927552447797 11409948 8 18114754802696824667 11421887 21 18271534160948403512 11421887 45 18197201745666304664 11578821 258 18339077091713156309 11607047 141 17823126827313480706 12125137 17 18272940397554503513 12144603 126 18130786742738774973 12522641 68 18059015111349502190 12539765 74 18202004325976440247 13248334 5 18338797785362964734 13383665 225 16199884852375871849 13383668 254 18340783542622745481 13530399 1 18201160946015681689 13553643 46 18336261238065425973 14142895 15 18411978079640619183 14359421 15 12319469774506027468 14394314 77 18335980990531139908 14428016 248 18273215271482471097 14617042 71 18411700980971630829 14747282 540 18334297608934890780 15152005 1 9510368212070654632 15152005 77 8069758381505762537 15198563 99 14764355912278043291 15604295 49 18261949641132941477 15773879 343 18272649052368712033 15840311 113 18408042888258089222 15890870 6 18411701023942253392 16087824 20 18409166645905055332 16728433 110 18336547120020648749 19302320 297 18113336436027064340 19315958 150 18410858720974424751 2026 5 9223238442551622769 20580484 21 18410573960653323974 20609170 45 18339092532768659876 20721686 146 18269278027643982116 20766409 102 18200877280711346321 20771845 171 17274544217622080071 20982279 24 11959445765312802909 21057603 238 14117513299193693413 21298829 104 18336263569926017860 21362267 2 18262506023717422365 21585482 111 18336266838206427188 21895431 317 8214146257398236329 23378982 100 15285634336789490309 23523787 8 16128380419581415534 23524908 199 17846226545217166830 23528521 120 18261664915113153837 24771293 8 18261388979811052319 25242607 90 11963392964046901923 25269216 80 17059765754418815439 2835820 83 9223242848829599660 2851757 41 9151181973304860205 306946 40 17168410594835652095 3711267 37 18342748399349627465 3918712 181 18340485664153509016 406291 66 9079127656558425220 4073 2 18407760335888834291 4403749 210 18335987571059912483 45270241 37 18130792196857170247 474113 269 9223231845497368591 54583773 228 18341607171079045543 5718773 13 9511193949481075782 57676310 151 17346607356911219384 57676310 78 17631459974119988246 57816332 4 18120652431769770874 57828716 57 13335832971048644016 6204607 403 18271812294493188977 6327066 14 18339923835540031918 > 590.47 40.83 5.29 0.83 103.49 0.52 -0.11 62.87 -4.76 -8.38 0.44 0.87 0.33 -2.78 > 1245.921 > 331.2 > 2 5 10 $$$$