59878862 -OEChem-05062417093D 58 57 0 1 0 0 0 0 0999 V2000 4.9170 -1.1479 0.9342 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 2.6365 -1.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 0.5447 -1.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 2.1664 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 2.3880 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 1.1233 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 3.4041 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 -0.2780 0.4219 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1838 3.6486 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 4.6103 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3403 -0.8230 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 -1.2111 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 -0.0502 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 -0.1747 1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -1.7050 -2.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9243 1.2750 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 -1.4649 2.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -2.0974 -2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -2.0644 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -2.6169 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -2.5527 2.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 -3.6271 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 -3.3925 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 1.4090 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 1.8735 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 3.1131 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 1.4481 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 2.7239 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 1.4574 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3899 1.0650 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 4.3553 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 3.0493 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 -0.2489 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 4.0569 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 2.6991 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 4.2145 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 4.7684 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 5.5821 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -0.8980 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5248 -2.0331 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -1.1298 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 -0.1591 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8901 -0.8811 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 0.0210 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 0.6357 2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 -1.7654 -3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 1.3712 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1608 2.1042 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 -1.5132 3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 -2.4717 -3.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -1.6475 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -2.9457 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -1.2185 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6765 -1.8669 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 -3.4452 3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 -4.6586 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 -4.2479 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 2.7297 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 40 1 0 0 0 0 2 24 1 0 0 0 0 2 58 1 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 46 1 0 0 0 0 16 24 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 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 > 59878862 > 1.6 > 2 108 69 90 31 1 68 58 22 28 44 121 17 4 72 38 89 35 37 21 27 46 78 80 110 19 115 107 43 52 83 20 23 61 9 50 63 49 47 82 96 109 64 62 92 8 84 71 55 93 67 113 73 66 36 94 29 57 13 77 26 3 91 39 119 25 42 105 65 98 104 24 101 88 112 95 99 85 111 120 10 116 114 54 81 40 45 102 103 33 75 12 41 59 11 15 79 117 100 60 87 51 18 56 32 48 14 70 16 7 6 106 97 34 76 86 74 53 30 118 5 > 27 1 -0.68 11 -0.29 12 -0.15 14 0.14 15 -0.15 16 0.06 17 -0.29 18 -0.29 19 0.28 2 -0.65 20 0.28 21 -0.29 22 -0.29 23 -0.29 24 0.66 3 -0.57 39 0.15 40 0.4 41 0.15 46 0.15 49 0.15 50 0.15 55 0.15 56 0.15 57 0.15 58 0.5 8 0.42 > 15 > 8 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 24 anion 4 13 14 16 17 hydrophobe 5 4 5 6 7 9 hydrophobe > 24 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 0391ADCE00000002 > 15.4428 > 40.655 > 11582403 64 18189320295856621799 11725454 13 18334853875296251815 12156800 1 16693514041021876467 13583140 156 18261682579074445714 14251764 3 18334017177191327787 17921350 177 18337681913892060240 17974551 9 17821729429453929906 35225 105 16807542171656419109 445580 2 18187929413562965318 > 476.3 7.76 5.83 2.62 4.52 4.2 0.04 2.27 0.13 -1.18 -0.01 -2.43 -1.77 2.57 > 900.439 > 292.6 > 2 5 10 $$$$