5280883 -OEChem-03282415123D 58 59 0 1 0 0 0 0 0999 V2000 -4.8032 -1.3070 -0.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1267 -2.6180 -0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 -3.3282 -0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 -4.0873 0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 3.1736 0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 1.7560 1.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -0.1843 -0.0695 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9944 -1.5549 -0.3335 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9877 -0.6141 0.6122 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9806 -2.5164 0.3599 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5535 -1.7385 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 0.6296 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 -1.6304 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6044 1.9406 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 -1.9188 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -1.9950 0.0762 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0678 3.1345 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.0526 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 3.3506 -0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 -1.0645 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -0.0670 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 3.8982 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 -0.1258 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 4.1403 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 0.8897 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 2.8896 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 0.4080 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9769 -1.7701 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5450 0.1903 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 -3.5076 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 -1.4489 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 -2.2505 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 0.0378 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 0.7916 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4979 -1.4375 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 1.8994 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 -2.1190 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -1.7479 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 4.0002 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 -1.3374 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 -0.0289 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 4.0719 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 2.4398 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -2.0724 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1634 -0.8352 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 0.9473 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 -0.2626 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 4.8431 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 3.1961 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5947 0.0706 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0418 -1.1311 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 4.5620 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 4.8691 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 -4.5268 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6180 0.7008 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1689 1.9087 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5475 0.8319 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 2.3664 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 54 1 0 0 0 0 5 26 1 0 0 0 0 5 58 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 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 16 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > 5280883 > 1.2 > 1 41 92 71 21 106 18 89 102 113 82 24 9 51 57 87 93 118 45 96 52 99 35 46 117 49 94 70 66 39 11 72 15 6 83 3 115 68 16 65 40 44 67 120 121 91 12 29 116 50 38 7 114 30 100 108 37 61 31 75 17 28 4 119 112 20 97 76 73 55 23 33 81 5 105 85 62 95 34 103 14 63 101 36 54 86 58 59 64 84 10 98 74 69 80 104 43 88 111 56 110 60 19 107 32 53 25 48 78 90 13 26 77 79 8 2 109 47 42 27 22 > 24 1 -0.28 10 0.28 12 0.14 13 -0.29 14 -0.29 15 -0.29 16 0.42 17 -0.29 19 0.14 2 -0.28 24 0.06 26 0.66 3 -0.28 35 0.15 36 0.15 37 0.15 39 0.15 4 -0.4 5 -0.65 54 0.4 58 0.5 6 -0.57 8 0.14 9 0.28 > 14 > 7 1 25 hydrophobe 1 5 acceptor 1 6 acceptor 3 5 6 26 anion 4 17 19 22 24 hydrophobe 4 18 20 21 23 hydrophobe 7 1 2 7 8 9 10 11 rings > 26 > 5 > 0 > 2 > 0 > 0 > 1 > 1 > 0050947300000001 > 35.8644 > 35.58 > 10366900 7 18187922923809566779 10670039 82 18339098008076163790 13402501 40 18411978096023695124 14251757 5 18337668590371381752 14363568 33 18122072167125252536 14765038 42 17986406485485911745 14931854 50 18195797484116323637 14932702 115 18056753244232110360 18336668 15 18260552268478659972 19930381 70 18123179371566449769 20721686 56 18194118740635314160 20765182 40 18338790135966811216 21049683 271 18263650735031679975 22956985 138 17033618439844320763 23558518 356 16902711148044394381 23559900 14 18188482596918537237 469060 322 18042994040967086009 5047190 69 18341041991953071368 5104073 3 17822573781454195730 532947 4 18051405468813943391 > 499.85 12.2 5.81 1.15 23.92 3.73 0.06 -1.85 -2.88 -2.44 1.46 -0.67 0.4 0.99 > 993.171 > 297 > 2 5 10 $$$$