70021497 -OEChem-04262414003D 57 61 0 1 0 0 0 0 0999 V2000 2.2786 -1.7580 0.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -1.3541 0.5098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -3.4731 0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 -2.8378 -1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 0.5566 0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 2.7734 0.5367 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6143 1.4298 1.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 0.3449 -0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 2.5285 -0.5294 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 1.9254 0.9164 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 -1.3723 -0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3655 -2.8201 -0.3441 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1465 -0.9017 0.8140 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8743 -2.8868 -0.2232 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4392 -2.6810 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 -2.7777 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 -2.6211 2.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 -3.2970 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6621 1.6332 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 1.0437 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 2.4197 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 2.4897 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 3.1687 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 2.9176 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 1.1763 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9457 1.7814 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1996 1.3293 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 1.1810 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 0.2768 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 0.1283 -2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 -0.3238 -1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 -0.8033 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 -3.2433 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -0.9730 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 -3.7872 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 -1.8230 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 -3.5994 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 -1.9895 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -3.6210 2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 -2.1920 3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -4.3313 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 -2.7152 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 -3.3141 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 -2.7636 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 0.4925 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 3.3521 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3396 2.1150 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 4.2485 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 3.7354 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 3.3517 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 0.6968 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 1.5191 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7937 -0.0863 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4295 -0.3412 -3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6603 -1.1448 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7679 1.5799 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4505 2.6957 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 44 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 19 2 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 45 1 0 0 0 0 8 20 2 0 0 0 0 8 25 1 0 0 0 0 9 23 1 0 0 0 0 9 25 2 0 0 0 0 10 27 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 12 1 0 0 0 0 11 13 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 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 70021497 > 1 > 1 56 129 49 78 125 102 60 57 95 144 26 28 146 42 35 132 93 63 71 138 121 111 130 12 98 62 34 116 10 86 112 145 29 77 150 81 51 100 45 108 124 105 66 101 104 17 82 68 126 96 149 39 143 141 119 142 50 11 151 73 54 90 53 103 123 18 8 115 114 41 27 140 113 106 117 74 69 24 58 99 89 61 31 139 94 21 44 97 30 127 64 84 32 47 91 36 76 107 109 147 135 136 148 55 59 67 46 15 87 131 120 52 19 79 13 33 14 134 72 152 2 92 9 23 48 88 38 118 37 133 137 25 83 5 85 70 4 110 128 3 40 16 122 20 65 43 75 6 7 22 80 > 39 1 -0.56 10 -0.9 11 0.28 12 0.28 13 0.54 14 0.28 15 0.56 16 0.28 19 0.27 2 -0.56 20 0.11 21 0.23 22 0.37 23 0.16 24 0.14 25 0.47 26 -0.14 27 0.1 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 -0.15 4 -0.68 44 0.4 45 0.4 48 0.15 5 0.05 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.4 57 0.4 6 -0.57 7 -0.85 8 -0.57 9 -0.62 > 7.2 > 16 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 7 donor 3 15 17 18 hydrophobe 3 8 9 25 cation 4 5 6 7 19 cation 5 1 11 12 13 14 rings 5 2 3 11 12 15 rings 5 5 6 19 20 21 rings 6 26 27 28 29 30 31 rings 6 8 9 20 21 23 25 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 042C717900000001 > 91.1687 > 81.921 > 10577160 183 17894907474108737156 1100329 8 18265051345278763658 11578080 2 18116176465807949918 12156800 1 17756747304557057239 12422481 6 17753070555054220553 12553582 1 17257930391004596425 12788726 201 17345761781008654409 13149001 5 18263939747428374078 13402501 40 18119808264705429179 14713325 29 18116998994683290962 17349148 13 18268131103207320664 17492 54 18044632395661449717 17909252 39 17703495623835117438 18603816 31 15695789668682343628 20764821 26 18410865347148535234 21634736 98 18055348041963237183 22907989 373 18119258499848225124 23566358 2 18411427219234009254 238 59 17757225437401482173 352729 6 18338797930916125000 4280585 95 17764865797880114110 437795 51 18335698326860779151 4409770 3 18050002491644559272 463206 1 18271242729250394504 469060 322 16082478063710077703 7237137 82 17901114328062172860 > 584.6 8.61 5.06 1.7 0.69 2.3 0.17 -5.04 3.28 1.67 -0.86 -1.45 0.67 1.03 > 1279.158 > 313.3 > 2 5 10 $$$$