9917013 -OEChem-04262416113D 76 83 0 1 0 0 0 0 0999 V2000 -6.4849 2.8509 1.3804 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1928 1.4579 1.4428 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -2.7752 -1.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 -2.8411 1.7565 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 -5.2593 -0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1107 -5.4109 1.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 3.9575 -0.8163 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 -1.1145 -0.4331 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -1.3282 -0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 4.5821 -0.8823 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 -2.5652 -0.5571 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1462 -3.2710 0.8035 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9615 -2.6635 -0.1275 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2762 -2.9340 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 -0.0531 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -0.1532 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 1.3026 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 1.0910 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 -3.2235 -1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 -0.4316 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8012 -0.9203 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 0.9763 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 2.4915 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8817 0.4966 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 2.3631 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -4.7650 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 3.9269 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 -0.9252 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 1.8270 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5885 3.6954 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9621 -1.6992 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 1.0757 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 1.3098 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 -0.0503 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 0.2898 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 -1.0797 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1071 2.2282 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6653 0.9345 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -6.6758 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9100 3.8779 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7990 2.1556 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4659 4.5549 2.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5056 2.6948 2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -3.3803 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 -3.7567 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -2.0726 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 -2.5620 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2273 -3.4836 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 -4.1393 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -3.1682 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 4.2866 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 4.1347 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 -1.9805 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 2.8999 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 -2.7737 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 2.1461 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 5.5868 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1089 -0.4595 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 -1.6918 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9216 3.0801 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9894 1.7106 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 1.8075 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4095 0.2399 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 -6.9397 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -7.1974 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 -6.9715 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6850 3.2527 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6061 4.6374 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4147 1.3795 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6547 2.9641 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3284 5.1738 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7231 5.2093 2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8033 3.8230 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9276 3.4926 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6887 1.9060 2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4767 3.1147 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 1 40 1 0 0 0 0 2 38 1 0 0 0 0 2 41 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 50 1 0 0 0 0 5 26 1 0 0 0 0 5 39 1 0 0 0 0 6 26 2 0 0 0 0 7 30 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 27 1 0 0 0 0 10 30 1 0 0 0 0 10 57 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 24 2 0 0 0 0 21 31 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 32 1 0 0 0 0 25 30 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 34 2 0 0 0 0 28 53 1 0 0 0 0 29 33 2 0 0 0 0 29 54 1 0 0 0 0 31 36 2 0 0 0 0 31 55 1 0 0 0 0 32 35 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 40 42 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 43 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 M END > 9917013 > 1.2 > 1 2 6 4 5 3 > 45 1 -0.46 10 -0.73 11 0.54 12 0.34 13 0.54 15 -0.05 16 -0.05 17 -0.01 18 -0.01 2 -0.46 20 -0.15 21 -0.15 23 -0.14 25 0.09 26 0.66 27 0.44 28 -0.15 29 -0.15 3 -0.56 30 0.54 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.14 36 -0.15 37 0.37 38 0.37 39 0.28 4 -0.68 40 0.23 41 0.23 5 -0.43 50 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.57 7 -0.57 8 -0.04 9 -0.04 > 9 > 18 1 10 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 42 hydrophobe 1 43 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 5 10 23 25 27 30 rings 5 3 11 12 13 14 rings 5 8 15 17 20 22 rings 5 9 16 18 21 24 rings 6 15 16 17 18 23 25 rings 6 20 22 28 29 33 34 rings 6 21 24 31 32 35 36 rings 7 3 8 9 11 13 15 16 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0097525500000001 > 153.3157 > 93.173 > 10006869 2 18119518852054012735 10050765 1 17975696409624779332 10190108 129 17975991868529176317 10258939 38 17314798395256792853 10290309 65 18189887626781608358 10675989 125 17322377208853281637 10906281 52 18337967726284775348 1100329 8 18335983176563660452 11135926 11 18191581957178423621 11534866 41 17460621155740697481 11578080 2 17272280520880320618 12677640 9 18266743665851956005 12838862 33 18335965524253797020 13140716 1 18119814856899583740 14020679 6 17894634793852840730 14394314 77 18409444782784737672 14415360 78 18261655048471307021 14725015 67 18050286969136336598 14790565 3 18408608028444410277 15320467 1 18336265725187087134 15324884 4 17843712017315881726 15444296 121 18262798596334996588 15968369 153 17839460338847343343 16067689 134 18336561502991612724 16112460 7 18269846327982324953 20505436 4 17988076678782766509 20642791 178 18261407671234722973 21033648 29 18272922834562363401 21133410 171 17114043244761939794 22311459 1 18264770050295579535 23522609 53 17605286279908330132 23559900 14 17832129903272269070 24771293 8 18342731927664977860 3178227 256 18261686861399724937 3383291 50 18337107981391447219 394071 54 18053674577731200129 4516262 110 18266735789172702661 4616759 239 18129933585992379688 6698420 124 18342179929914292218 70251023 43 17471867900835079467 > 848.33 18.3 8.23 1.38 13.71 9.78 -0.67 -31.43 -13.25 -6.82 -1.46 -0.15 -0.65 -0.76 > 1885.55 > 459.2 > 2 5 10 $$$$