5281230 -OEChem-05092400313D 96 96 0 1 0 0 0 0 0999 V2000 12.6616 -0.6580 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8120 0.2962 -0.4584 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5507 -1.5638 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4580 -0.7740 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6521 0.9711 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5476 0.1827 -2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7668 -1.5458 -2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8345 0.4704 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6365 -0.3857 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1069 2.2444 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3599 -0.0338 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1666 -0.6415 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3672 -1.8007 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9567 -0.1517 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6538 -0.5818 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 -0.0366 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 -0.4514 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 -1.6070 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 0.2216 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 -0.0118 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7967 0.0982 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7465 -0.5773 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6544 0.8617 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0516 -1.5369 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 0.7237 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8237 -2.8504 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0656 1.9915 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3477 0.5725 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1199 -3.7590 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2702 -3.5239 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2279 1.2497 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 0.5522 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9506 0.8943 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7384 1.2462 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7549 1.5097 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5470 1.0122 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 0.8795 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9685 2.6600 -1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 1.4548 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 2.3987 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4329 1.0926 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1705 -2.2221 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9163 -2.2306 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7643 -1.4263 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3758 -0.4881 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9295 0.7770 -3.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2018 0.8795 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1869 -0.4639 -2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0735 -0.9382 -2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3718 -2.1354 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1775 -2.2575 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4085 0.9918 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8676 -1.1983 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1577 2.0600 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7935 2.6897 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9391 2.9838 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1783 0.7893 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8976 -2.6167 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4412 -2.2287 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9548 -1.4861 2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9188 0.6817 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6336 -1.4059 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 0.7914 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 -1.3693 2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 -1.8727 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -2.5072 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 1.0431 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 -0.8014 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3960 -0.6606 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3726 0.7920 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2471 0.1820 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5586 -1.0717 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6945 -1.0963 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1194 1.6504 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0562 2.3674 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4007 2.8577 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 1.5119 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0926 -0.2586 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2170 -4.1779 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8199 -3.2248 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7775 -4.5819 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6461 -2.8457 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0603 -4.2494 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4290 -4.0641 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4466 2.0616 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 -0.2568 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7628 0.0670 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5132 0.1762 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 0.0508 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4902 3.4823 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5646 2.3390 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0436 3.0791 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 2.2792 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 3.3110 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 2.1765 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 2.6377 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 8 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 9 11 2 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 14 15 1 0 0 0 0 14 61 1 0 0 0 0 15 16 2 0 0 0 0 15 62 1 0 0 0 0 16 17 1 0 0 0 0 16 63 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 20 1 0 0 0 0 19 67 1 0 0 0 0 20 25 2 0 0 0 0 20 68 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 24 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 26 2 0 0 0 0 24 73 1 0 0 0 0 25 32 1 0 0 0 0 25 77 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 31 1 0 0 0 0 28 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 30 82 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 31 33 2 0 0 0 0 31 85 1 0 0 0 0 32 34 2 0 0 0 0 32 86 1 0 0 0 0 33 35 1 0 0 0 0 33 87 1 0 0 0 0 34 37 1 0 0 0 0 34 40 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 88 1 0 0 0 0 37 39 2 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 M END > 5281230 > 1.6 > 1 55 50 70 2 28 65 39 38 21 10 33 9 49 61 47 7 51 41 54 18 53 26 32 37 22 16 42 52 13 14 40 17 56 63 43 69 35 20 3 60 57 67 5 4 23 48 24 58 34 64 8 12 46 15 62 31 29 30 45 6 59 11 68 66 25 36 19 44 27 > 53 10 0.14 11 -0.15 12 -0.14 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.14 19 -0.15 2 0.28 20 -0.15 21 0.14 22 0.14 23 -0.28 24 -0.29 25 -0.15 26 -0.28 27 0.14 28 -0.15 29 0.14 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.14 36 -0.15 37 -0.15 38 0.14 39 -0.15 4 0.14 40 0.14 5 -0.28 52 0.15 53 0.15 57 0.15 61 0.15 62 0.15 63 0.15 67 0.15 68 0.15 73 0.15 77 0.15 78 0.15 8 -0.29 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 -0.29 93 0.15 > 13.8 > 9 1 13 hydrophobe 1 18 hydrophobe 1 27 hydrophobe 1 38 hydrophobe 1 40 hydrophobe 3 1 6 7 hydrophobe 3 26 29 30 hydrophobe 4 21 22 23 24 hydrophobe 6 1 2 3 4 5 8 rings > 40 > 1 > 0 > 10 > 0 > 0 > 1 > 1 > 005095CE00000001 > 76.7123 > 45.701 > 12498461 61 18412823604831263459 14251920 1 18259985955033043536 14251920 17 17894351064430028664 15061470 23 17022901207581100068 15343295 20 16515688832810962168 16728433 110 11674887693546881534 21057603 130 18186237339231418445 23581129 1 18409449167629504576 3991529 128 18202563969110042845 57303763 39 18341328973093731571 59584819 82 18261114115812916299 9663363 56 12035452735221733781 > 823.18 101.09 2.75 1.43 46.12 1.89 -0.51 39.01 -9.17 13.01 -0.68 -3.45 0.4 0.52 > 1633.52 > 487.2 > 2 5 10 $$$$