44201958 -OEChem-04162413373D 84 86 0 1 0 0 0 0 0999 V2000 -2.7867 1.0782 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 -3.4791 1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 0.8414 1.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0925 0.9665 -1.5356 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8935 0.8140 -2.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -3.7606 -1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 2.5363 3.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3008 2.4824 -0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.0758 0.4895 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 0.9041 -0.4932 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3212 -0.5390 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1639 -1.1350 -1.2545 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7467 0.9774 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 -1.5447 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 1.3918 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 2.5162 -0.6341 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5469 3.0442 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 -1.5691 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 -0.6196 -2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0671 1.0051 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -1.0846 -2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 0.3552 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0369 3.1351 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5588 1.1101 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 1.1205 1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 -4.8791 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2453 -3.0557 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1112 -0.2685 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 2.5206 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 4.3198 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 2.5474 2.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4334 -5.6537 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 -5.1513 2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9142 -5.2314 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9672 3.0909 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 4.8902 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8407 -0.8968 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8949 -0.9210 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 4.2756 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3539 -2.1777 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4080 -2.2018 -1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1376 -2.8302 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 1.5585 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5547 -1.6237 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -0.9928 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 -1.1645 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 0.1126 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 1.8870 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 -2.6385 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 -1.1605 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5807 2.7482 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 4.1332 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 2.7891 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9731 -1.0766 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 -1.2810 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 -0.3047 -3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 -1.1241 -3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 2.8929 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2234 1.7050 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5134 1.6375 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0441 0.6245 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 0.5450 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4299 1.6044 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9316 4.8083 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 3.0798 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 3.1104 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 -5.7097 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 -5.2096 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 -6.6934 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4622 -4.5593 3.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 -4.8552 3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8492 -6.2089 3.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6902 -4.4999 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8677 -5.2838 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2618 -6.2177 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5384 2.6141 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0493 5.8129 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0275 -0.3988 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3331 -0.4437 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3570 4.7201 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9240 -2.6660 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2406 -2.7096 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 3.4634 4.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5379 -3.8271 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 27 2 0 0 0 0 7 31 1 0 0 0 0 7 83 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 58 1 0 0 0 0 9 20 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 43 1 0 0 0 0 11 19 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 44 1 0 0 0 0 13 20 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 21 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 27 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 21 57 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 28 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 31 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 28 37 2 0 0 0 0 28 38 1 0 0 0 0 29 35 1 0 0 0 0 29 63 1 0 0 0 0 30 36 2 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 39 2 0 0 0 0 35 76 1 0 0 0 0 36 39 1 0 0 0 0 36 77 1 0 0 0 0 37 40 1 0 0 0 0 37 78 1 0 0 0 0 38 41 2 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 84 1 0 0 0 0 M END > 44201958 > 1.4 > 1 116 114 21 130 143 84 71 64 76 75 128 113 31 52 66 149 101 18 77 48 14 47 142 38 115 117 121 154 82 19 92 138 106 94 28 145 111 16 43 57 152 122 95 133 104 109 139 20 97 132 59 119 56 24 147 17 68 134 12 153 151 40 63 36 136 126 125 53 120 105 80 55 35 27 124 62 50 107 11 155 102 112 65 67 5 150 127 32 49 156 144 13 90 54 88 6 25 146 72 135 99 78 81 98 108 73 60 37 87 79 89 118 110 42 140 86 10 23 7 123 15 51 93 44 83 58 45 39 100 41 3 131 96 46 4 26 8 69 85 137 103 22 70 9 29 74 2 148 61 91 141 34 30 129 33 > 53 1 -0.43 10 0.06 11 0.14 12 0.06 13 0.06 14 0.14 15 0.57 16 0.42 17 0.3 18 0.06 19 -0.29 2 -0.43 20 0.57 21 -0.29 22 0.66 23 -0.14 24 0.44 25 0.3 26 0.28 27 0.66 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 0.28 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.57 56 0.15 57 0.15 58 0.37 6 -0.57 63 0.15 64 0.15 7 -0.68 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.73 80 0.15 81 0.15 82 0.15 83 0.4 84 0.15 9 -0.66 > 13.6 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 donor 4 26 32 33 34 hydrophobe 6 23 29 30 35 36 39 rings 6 28 37 38 40 41 42 rings > 42 > 3 > 0 > 1 > 0 > 0 > 1 > 6 > 02A277E600000001 > 99.9757 > 50.748 > 10074138 170 18409162226077181033 11093857 5 18410002265323549442 11170278 141 18265074542740046755 11399510 152 18199180870964017840 13008946 335 18197225742022250849 13782708 43 18272652368446694130 14040221 275 18194429761272349155 15230672 131 18266737978872085848 15347591 1 18410296939262475668 15406563 47 17915464895807789966 21814621 53 18273207608806946482 249057 3 18059288739599907516 25223398 141 18342462560353587980 397638 26 18272087137354215128 4073 2 18342454825349589644 4144715 1 18411414046843911600 42626532 9 18271801375920834144 4408954 64 17608397914894728315 44802255 64 17970061141933839285 513202 73 18341896341624254974 6086070 43 16414897687459289040 6695519 79 16915932066814659778 9896288 288 18409731772678849887 > 813.29 23.26 8.02 2.34 44.86 8.45 -1.21 5.35 -4 -23.3 -4.48 1.28 0.35 5.56 > 1688.215 > 458.9 > 2 5 10 $$$$