5283147 -OEChem-04252410443D 58 57 0 1 0 0 0 0 0999 V2000 -2.3899 1.4668 -2.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 3.3060 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 0.1209 -3.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 -0.3911 -0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 1.0487 -0.8629 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6866 0.6347 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 -0.4569 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 2.2025 -0.0597 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6582 -1.8202 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 2.7278 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -2.5314 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 3.5631 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 -3.8569 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 3.0736 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 1.6392 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5306 1.0292 2.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 -1.6638 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 -2.3481 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 -0.9102 2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -0.0411 3.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 -1.0592 -1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -2.9762 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 -2.3339 2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -0.4236 -1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 0.1911 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 1.5052 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 0.3227 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 -0.5966 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 -0.1072 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 1.8608 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2005 -2.4724 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6504 -1.7091 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 3.3560 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 1.8916 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5824 -2.7020 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0578 -1.8881 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9707 2.2464 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 4.6269 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 3.9661 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 -4.3089 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 -4.5589 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8059 -3.7170 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8112 3.7833 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 1.6187 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 1.0187 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 1.5285 3.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 -2.3974 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -0.8890 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 -3.1498 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 -1.6607 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -0.9044 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 -0.4833 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -0.3231 4.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0203 -0.2899 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 -1.8400 -2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 -4.0052 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 -2.8694 3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1602 0.5415 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 37 1 0 0 0 0 2 8 1 0 0 0 0 2 39 1 0 0 0 0 3 24 1 0 0 0 0 3 58 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 38 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 M END > 5283147 > 1.6 > 3 81 39 45 101 43 41 113 28 136 63 40 103 2 109 55 134 14 120 121 16 85 80 102 4 13 18 106 52 105 95 111 44 71 77 76 83 7 112 17 58 25 79 31 123 75 90 98 1 47 137 92 124 127 56 94 51 48 115 36 37 104 23 42 130 66 21 88 117 29 60 67 69 9 64 138 20 34 38 126 119 15 110 27 99 11 30 128 73 100 108 72 91 93 89 131 96 24 46 26 5 122 10 125 82 12 84 57 35 87 61 50 132 70 54 32 53 59 33 118 22 78 74 97 107 114 68 65 62 86 8 133 116 49 129 135 6 19 > 27 1 -0.68 10 0.14 12 -0.29 14 -0.29 15 0.28 16 -0.29 18 0.14 19 0.28 2 -0.68 20 -0.29 21 0.06 22 -0.29 23 -0.29 24 0.66 3 -0.65 37 0.4 38 0.15 39 0.4 4 -0.57 43 0.15 46 0.15 5 0.28 53 0.15 56 0.15 57 0.15 58 0.5 8 0.28 > 15 > 10 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 17 18 21 22 hydrophobe 4 6 7 9 11 hydrophobe > 24 > 0 > 2 > 3 > 0 > 0 > 1 > 1 > 00509D4B00000003 > 18.9696 > 50.809 > 11244481 83 18130206216829605967 11725454 13 14057013719018656244 12156800 1 16084466066294683257 14251757 17 18202563990737905598 19319366 153 17825111411435992203 20397935 3 17764846031949663186 20429585 67 16558736894333042744 23419403 2 17774443909815023626 238918 7 17549817137229281232 6287921 2 17768250472453580651 6823239 73 18339915030524408219 > 470.43 7.48 4.9 2.94 1.11 1.24 -0.66 -3.37 6.37 1.9 -0.99 -3.23 -0.32 1.59 > 888.258 > 288.8 > 2 5 10 $$$$