4124142 -OEChem-05211314343D 39 40 0 1 0 0 0 0 0999 V2000 -6.0197 2.3452 -0.4639 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 -1.1858 0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -0.6270 1.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 0.0212 0.9024 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 -0.2565 0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4642 0.5580 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6059 0.9866 -1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 0.6296 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 0.3249 -1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 0.2992 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 -0.8820 -0.2334 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8787 -0.5737 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5028 -0.3718 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 -2.0789 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 -0.8972 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 0.9838 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7760 -0.0553 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8119 -2.3522 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 1.8257 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6751 1.3060 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3443 1.1950 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -0.4729 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 0.6885 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 2.0782 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 1.6410 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -0.0857 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 -0.6981 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 0.9288 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -0.0072 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 -0.2440 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -2.3397 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 -1.8965 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 -2.9607 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 1.4011 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7048 -0.4587 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 -2.5961 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 -2.9604 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 -2.6416 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 2.8842 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 12 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 M END > 4124142 > 0.8 > 6 44 41 16 50 47 26 40 55 58 42 61 10 23 13 45 54 57 56 25 39 53 8 22 43 15 37 17 30 52 24 1 59 19 18 63 46 9 35 32 27 38 33 36 4 21 3 5 48 49 51 34 14 2 7 29 11 31 62 60 12 28 20 > 21 1 -0.18 10 0.33 11 0.34 12 0.57 13 0.08 15 -0.14 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.36 20 0.18 3 -0.57 30 0.37 34 0.15 35 0.15 39 0.15 4 -0.51 5 -0.37 8 0.06 9 0.06 > 5.8 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 6 7 8 9 10 rings 6 13 15 16 17 19 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 003EEDEE00000006 > 53.303 > 30.459 > 10411042 1 17907293605402380183 10498660 4 18343581815545103305 105312 117 18343580754566920847 10591671 39 18412825807178607447 10670039 82 18270968934108135144 10730089 173 18410576180244074076 10912923 1 17676759955150009978 11056379 131 18340205314606215351 11089746 13 18113898303964925820 12236239 1 18113334215338528634 12390115 104 17988089872965030417 12403259 415 17846493776768786818 12596602 18 16588029012935539681 12670543 26 17131837529789504264 13167372 99 17894346653720317628 13631057 29 17387134367911001363 13668630 136 13973967605915517460 14251752 14 18272091578856489774 14251764 75 14926515310299629670 14341114 328 17676486146578977096 14573314 32 17989212538249360708 15183329 4 18271533001137486686 15778101 99 18410294692593185321 17844677 252 18270684293613303280 17980427 23 18040158435376627007 1813 80 12751245830491193280 19427546 20 18335414691436585831 19489759 90 18412828014332906766 19784866 140 15626227887832976522 19784866 240 12679454296919067505 20281389 69 18333728005105897000 204376 136 16660363692445791322 20567600 247 13326847820868330021 20645477 70 15913061923874107438 21637258 2 11671774945014181145 22061861 79 16630814296401723020 221357 26 16559028268371114169 22224240 67 15357699699484232961 2297311 6 18130509734063750419 23081809 10 18040710394556320346 23402539 116 18412821412867855326 23557571 272 18272940452898012599 23559900 14 17632007637102627992 26918003 58 10953732318269939838 270888 7 18188206482188203381 2838139 119 18334008389271872716 314194 84 13830138303990014334 3472631 163 18333732386515741301 34797466 226 17846501486388284332 441001 317 18413106164973243009 474 4 17603589638064442618 542803 24 17967532376214628728 56616090 163 18200880582622382815 5718773 13 8357669891244311745 59682541 52 16844444912900299893 59755656 520 16950564384971202290 633830 44 17822293461654746002 7062679 6 18260831475174652189 7808743 9 18336542721130443577 9981440 41 18335144189421399763 > 391.76 15.8 2.02 1.21 12.56 0.25 -0.06 -8.87 3.8 -3.63 0.48 1.28 0.04 -0.33 > 806.559 > 228 > 2 5 10 $$$$