11976909 -OEChem-05042402063D 57 57 0 1 0 0 0 0 0999 V2000 4.5423 -3.1295 -0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 1.6328 1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2538 0.4686 -0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2831 -0.6002 1.5146 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -3.5897 -0.4573 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1351 -2.8842 0.5180 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1227 -2.8487 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -2.7981 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7489 -1.5643 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -2.0008 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 -1.8582 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 -0.3968 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 -1.0826 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 0.9467 1.0090 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1065 1.7843 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 -0.9829 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 3.1467 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 3.9920 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0185 -0.2407 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 5.3812 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2389 -0.1581 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 6.1743 -1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4736 0.6080 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0757 -4.6532 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 -3.4961 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 -3.3680 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 -1.8344 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -2.3484 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -3.8187 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0615 -1.5419 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 -2.4862 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -0.9990 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 -1.3550 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 -2.8584 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 -0.4044 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 -0.0762 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 -1.5834 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 0.8396 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 1.9559 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 1.2391 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 -0.4739 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1923 -1.9918 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 3.7099 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 2.9945 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 4.0996 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 3.4558 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 0.7805 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3019 -0.7585 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 5.9310 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 5.2870 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5106 1.7786 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 6.3112 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 5.6645 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 7.1641 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8726 -0.3766 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3077 1.2098 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1980 1.1218 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 14 1 0 0 0 0 2 51 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 M END > 11976909 > 1.4 > 1 117 18 66 92 107 132 90 9 52 78 113 119 57 3 65 23 19 126 31 35 98 33 49 63 116 99 93 32 121 80 69 104 94 40 61 29 88 60 4 105 133 7 70 51 89 50 84 37 42 28 64 39 59 101 79 46 67 73 15 109 124 6 118 27 2 48 20 114 87 17 68 120 24 83 55 106 54 82 115 100 128 36 56 85 130 102 38 125 62 127 96 131 72 30 21 71 53 75 47 122 108 11 41 91 58 43 77 45 103 22 34 95 110 44 26 10 97 86 74 81 129 12 13 5 111 8 112 76 16 14 123 25 > 18 1 -0.3 12 -0.29 14 0.42 19 0.06 2 -0.68 21 0.66 23 0.28 24 0.1 25 0.1 3 -0.43 30 0.15 35 0.15 4 -0.57 5 -0.05 51 0.4 6 0.09 7 0.09 9 -0.19 > 15.6 > 6 1 1 acceptor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 4 acceptor 4 15 17 18 20 hydrophobe > 23 > 3 > 0 > 1 > 0 > 0 > 1 > 1 > 00B6C0CD00000001 > 15.1879 > 30.447 > 10937287 8 17690277531585420804 10951579 204 16100801682654985364 11273773 38 18265336286626521372 11476731 47 18193822951075808725 13944108 23 18335708264677299620 14251764 75 18050009096982981245 14429380 56 18270386214921098895 15081414 286 18410288120918689164 15348495 7 18333737927287855883 15419008 47 17968376728425794671 15483637 11 17906731397749807068 155225 5 16392399845251548789 16760501 71 18412544336312689107 17810953 82 18342173401495703090 18785283 64 18337955696282014263 373842 8 18340768127231381385 397830 11 18335430105964071683 4760202 170 18265880399417950381 54076057 255 18336560352108591254 59520757 100 17398947177326422306 60111433 81 17201901833653348953 6609424 69 18198337360603217084 68570916 9 18272931657607402431 > 449.85 17.05 7.74 1.15 48.47 14.81 -0.09 -2.52 -5.56 -12.48 3.26 -0.4 0.12 0.52 > 852.147 > 278.4 > 2 5 10 $$$$