5281238 -OEChem-05062408473D 99101 0 1 0 0 0 0 0999 V2000 -9.4708 0.6478 0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8042 -0.3731 1.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6219 -4.0072 -0.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8528 0.3858 0.6269 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9324 -1.0619 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7685 -0.2799 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4435 -0.5707 1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5269 -1.9605 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7148 -1.2851 1.2018 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5232 -0.1515 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6697 0.5664 -0.2042 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5400 1.7556 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4920 -1.9982 -2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9974 -0.1180 -1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4103 -0.1623 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1693 -0.8234 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4054 -0.3069 0.3450 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5161 -2.1393 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6154 -1.5786 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2174 0.4449 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4269 -3.2277 -0.3413 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2007 -1.4046 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6606 -1.0548 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1396 0.2102 -2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2158 -2.7086 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0771 0.3264 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9956 -0.9624 2.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9027 -0.0986 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7658 1.5962 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7531 0.5741 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4814 2.2207 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 0.0643 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 3.6315 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.6356 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 -1.3603 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 0.8943 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 2.2252 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 0.6091 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 1.5529 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 2.0611 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.5164 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 1.2316 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 3.4835 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6421 -0.0193 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6937 -1.3302 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8580 -2.8192 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4880 -2.3704 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9733 -2.0526 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1626 -0.5373 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4835 1.5885 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1061 2.4066 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6149 1.7034 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3831 2.2693 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3323 -2.6074 -2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1157 -1.4317 -3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7015 -2.6875 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8107 -0.6876 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4573 0.5309 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5661 0.5294 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5921 -0.8633 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0518 0.4557 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0700 -2.5238 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4998 -1.9216 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2827 -1.6115 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0461 -2.1965 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6922 -2.0720 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2138 1.4752 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6075 -3.9071 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1983 -1.4898 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8009 -1.7218 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1523 -0.1075 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5252 1.1805 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7579 -0.1219 -2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1277 0.3637 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0700 -3.4566 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3365 -0.3037 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0861 -0.3606 2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8997 -1.8111 3.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8466 -0.3614 3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 -1.1236 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5001 -4.7375 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5077 2.2302 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 1.6026 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5751 3.8101 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4793 4.3473 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8615 3.8584 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2448 0.6101 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 -2.0514 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 -1.4905 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -1.6830 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 1.9072 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9537 3.2560 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -0.3789 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8845 0.5208 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 2.5046 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 0.2202 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8543 3.6115 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 3.8022 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 4.1784 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 60 1 0 0 0 0 3 21 1 0 0 0 0 3 81 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 15 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 17 61 1 0 0 0 0 18 21 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 20 28 1 0 0 0 0 20 67 1 0 0 0 0 21 25 1 0 0 0 0 21 68 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 26 29 2 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 30 2 0 0 0 0 28 80 1 0 0 0 0 29 31 1 0 0 0 0 29 82 1 0 0 0 0 30 32 1 0 0 0 0 30 83 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 37 1 0 0 0 0 34 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 35 90 1 0 0 0 0 36 38 1 0 0 0 0 36 91 1 0 0 0 0 37 39 2 0 0 0 0 37 92 1 0 0 0 0 38 41 2 0 0 0 0 38 93 1 0 0 0 0 39 40 1 0 0 0 0 39 94 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 41 95 1 0 0 0 0 42 96 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 M END > 5281238 > 1.4 > 1 30 28 54 55 56 67 45 71 35 23 57 7 53 70 42 38 63 15 6 11 31 9 74 37 40 2 59 72 27 3 18 4 46 69 64 48 14 43 75 44 73 60 19 26 34 65 22 51 29 68 10 47 21 25 36 24 50 61 8 5 62 49 52 32 58 76 33 12 17 13 39 16 41 66 20 > 50 1 -0.56 10 -0.29 11 0.56 15 -0.28 17 0.28 19 0.14 2 -0.68 20 -0.15 21 0.42 22 -0.28 25 -0.29 26 -0.29 27 0.14 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.14 33 0.14 34 -0.15 35 0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 0.42 40 -0.14 41 -0.15 42 -0.15 43 0.14 49 0.15 5 0.14 6 -0.28 60 0.4 67 0.15 75 0.15 76 0.15 80 0.15 81 0.4 82 0.15 83 0.15 87 0.15 9 0.28 91 0.15 92 0.15 93 0.15 94 0.15 95 0.15 96 0.15 > 11 > 14 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 35 hydrophobe 1 43 hydrophobe 3 16 23 24 hydrophobe 3 5 13 14 hydrophobe 5 1 4 6 10 11 rings 6 16 17 18 21 22 25 rings 6 4 5 6 7 8 9 rings > 43 > 5 > 0 > 8 > 0 > 0 > 1 > 1 > 005095D600000001 > 107.3658 > 71.153 > 10168742 298 16660650631786811186 12013929 2 17967811669775747401 12559415 86 17967816020430191725 12559415 90 17988925578563386425 14251920 17 8862942767106063136 15219723 13 18413109450454802475 15247644 1 18411981403892571471 21026386 10 17629210313907645638 21102433 48 18131348622327552638 3092352 35 18272370906766199223 44389302 135 18131631205843552023 > 867.31 87.8 3.24 1.57 20.78 0.2 -0.07 51.27 -7.35 -13.42 -0.43 0.49 0.83 -1.76 > 1783.526 > 500.1 > 2 5 10 $$$$