53347949 -OEChem-05102407003D 42 45 0 0 0 0 0 0 0999 V2000 2.0932 -2.6884 0.8816 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2815 -0.1928 0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 1.5911 -0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 0.2576 -0.5259 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 -0.4152 0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 -0.6238 0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 0.0896 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9099 1.5131 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 -1.2670 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 -0.9424 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2028 1.9239 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7855 -1.9056 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 -1.7143 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 1.0249 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 -0.7901 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 0.5581 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 -1.2393 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9930 3.2216 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 -2.5085 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 -1.0739 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 0.6470 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 0.8449 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2818 1.9277 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6233 1.5297 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5697 0.2321 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3080 2.2702 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8426 1.3996 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8216 -1.0181 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2717 2.0474 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7721 1.1334 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9303 -2.9567 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -2.7672 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 2.0766 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 1.2789 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1948 3.4959 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4358 4.0405 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9526 3.1202 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 -3.3246 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -1.3068 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 2.8859 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5175 2.1151 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3185 -0.4887 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 1 0 0 0 0 5 20 2 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 39 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 28 1 0 0 0 0 11 18 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 53347949 > 0.8 > 1 41 34 32 19 55 26 52 49 14 36 54 35 20 50 43 29 30 51 27 53 8 22 39 16 47 21 44 17 31 15 10 45 18 40 24 46 48 25 42 3 37 28 12 23 9 38 6 11 33 13 7 2 4 5 > 32 1 -0.08 10 -0.3 12 -0.15 13 -0.15 14 -0.15 15 0.05 16 -0.15 17 0.17 19 -0.11 2 -0.28 20 0.44 21 0.71 22 0.05 23 -0.15 24 -0.15 25 -0.01 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.37 4 0.05 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.49 7 -0.15 8 0.26 > 6 > 9 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 5 1 5 17 19 20 rings 5 2 22 23 24 25 rings 5 4 7 9 10 12 rings 6 7 9 13 14 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032E066D00000001 > 35.8912 > 45.763 > 10 15 17894633626392128921 10411042 1 17835518603001186863 10595046 47 18410568483451897455 10730089 173 18341893017129319406 10906281 52 18187655708060552954 11315181 36 18261391195876753583 12236239 1 18411415111742248982 12760667 363 10592045765005182447 12788726 201 17488464071067913985 13631057 29 18265611160381208459 13685833 64 10879996878257217622 13690498 29 17702372035459561095 14394314 77 18409451371196316181 14556957 393 15625398955541024424 14790565 3 18054232021468151833 15183329 4 18333723637324474028 1577012 14 18408882932474150370 15778101 99 18412827980252613363 15840311 113 18191312572830387861 18681886 176 18269264824191482762 19427546 20 18343016714725520943 19611394 137 17532948305487827307 20526848 3 18410295791598651273 20554085 129 18129647704548223066 21033648 144 18040426681849414391 21298829 104 18408888429774378652 21585482 111 18189617133863265677 21774942 28 18059298665058175984 23559900 14 18197772409095139840 2838139 119 18339921618877477604 335352 9 18261110803933473542 397830 11 13335030459769727572 4073 2 18113903783726589226 4325135 7 18410288147042213447 445580 204 18343023276396565968 5104073 3 17967816020656772563 5385378 56 18114179697268861906 543368 44 18409446977976535093 5758199 1 18333450945582049658 59682541 52 17560813078742221078 59755656 215 18409730669177891902 59755656 520 17894903088103271538 6328613 192 18342175519294427281 636775 72 18341610451442737424 9980921 7 18186798055639173453 > 491.66 21.63 2.88 0.89 17.44 0.23 0.07 17.21 -1.26 -2.66 0.7 -0.77 0.01 -2.81 > 1069.665 > 272.7 > 2 5 10 $$$$