17652944 -OEChem-04232422313D 43 45 0 0 0 0 0 0 0999 V2000 3.2090 1.5361 -0.3877 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 0.9495 0.9633 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3809 -1.4049 0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 -0.9980 0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 1.7834 -2.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1085 2.1922 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 -0.0802 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 -0.9933 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 0.0540 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0279 -1.2617 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4263 2.5558 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 3.2582 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -2.1750 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 -2.3092 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -0.8520 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6919 0.7241 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4303 -0.6309 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 0.0562 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 0.0645 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9931 1.2484 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 -1.4893 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0445 0.3773 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8088 -0.9741 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 -2.6439 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 1.0126 -1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 2.1219 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 0.9671 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2313 2.6299 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3538 3.5070 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 1.7765 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3866 3.3648 2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5407 4.2293 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 2.9855 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 -2.9990 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 -3.2544 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 -1.5888 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1845 2.3025 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 -2.5468 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0593 0.7628 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 -1.6366 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9703 -2.5834 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5959 -3.4831 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5827 -2.8028 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 25 3 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 11 28 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 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 17652944 > 0.8 > 1 33 9 34 40 25 43 35 30 36 38 17 42 41 6 31 37 39 14 11 4 10 22 3 28 18 32 29 13 7 19 24 20 21 23 16 12 2 15 26 5 27 8 > 31 1 -0.08 10 0.08 13 -0.15 14 -0.15 15 -0.18 16 0.04 17 0.23 18 0.33 19 0.11 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.49 27 0.15 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.56 6 0.28 7 0.08 8 0.03 9 -0.15 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 11 12 hydrophobe 5 1 4 16 17 18 rings 6 16 17 20 21 22 23 rings 6 7 8 9 10 13 14 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 010D5CD000000001 > 80.2968 > 40.673 > 100830 39 18411699842114506329 10411042 1 18125437769062519911 10595046 47 18410574032955520594 10906281 52 17822309993663940886 11315181 36 18260548960826106387 12107183 9 18050004390046731794 12166972 35 18335702805457107909 12236239 1 18409166644633352811 12403260 363 18338802316103932357 12616971 3 17095533889571624620 13073987 5 18410011039888993570 13403585 85 18273494589283137104 13583140 156 17203320100620767006 14251764 18 18409450323318442470 15021287 119 17603594010447255884 15183329 4 18113333116228067970 17844677 252 18340493352107733840 17980427 23 18341901805065216453 1813 80 17095527288333536942 19141452 34 18335139791427038070 19489759 90 18202283619225028795 20511986 3 18409719660733165352 20567600 75 17632588119391957462 21033648 29 17560785637863617058 21065198 48 18409167718902353266 21130935 74 18410851041620327218 21236236 1 18410290307194205885 21267235 1 18334581281953232330 21315763 129 18342176691461601440 21315763 28 18412543236958998746 21315764 268 18271521021645971512 23081809 10 18040721368324238630 23402539 116 18411134731844743501 23522609 53 17970092010027156972 23559900 14 18197490942391424066 23569914 2 17410159124844506248 23569943 247 17169534226425535794 25147074 1 18113911484897953972 314173 85 17240482516098579532 32027 91 17628655050209556094 34797466 226 17417542435676115692 3633792 109 18040985272584882703 4073 2 18041284378597567986 4214541 1 18411419513919904768 5104073 3 18335973221620623016 5372103 7 17171505604004634749 559249 180 18410571764653807490 5969126 39 18131060585484572519 6327066 14 18192990423153130885 6328613 192 18335145293454626836 9831232 110 18129953265796884566 > 496.64 17.41 2.98 1 15.75 0.92 -0.23 -0.9 2.52 -5.8 0.06 -0.34 0.5 -1.42 > 1060.405 > 278.2 > 2 5 10 $$$$