46943458 -OEChem-04262411343D 47 50 0 1 0 0 0 0 0999 V2000 7.4935 3.0742 0.8504 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8013 -3.0947 -0.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -2.0582 0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9497 4.2460 0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 -4.1590 0.5312 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 -0.0690 -0.6721 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 3.7624 -1.2274 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 -1.7866 -0.8529 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0911 -0.8275 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0913 -1.8025 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 -3.0545 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -1.9369 -2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -1.3375 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -1.6291 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 -0.3410 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 -2.7416 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 -3.9669 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 0.5318 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 0.0294 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 0.6814 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6654 1.7748 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 1.2724 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3137 2.1452 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 1.9508 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7746 0.1520 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 2.6907 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 0.8919 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9669 3.4411 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 2.1611 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4426 -0.2609 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 -0.1318 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 -2.4281 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5749 -2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 -0.9798 -2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 -2.6733 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 0.4024 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 -4.8526 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 0.2585 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -0.6396 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6345 2.4372 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8186 1.4936 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 2.3751 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6862 -0.8221 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 3.6785 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6143 0.4677 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0569 4.6640 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6576 3.1715 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 13 2 0 0 0 0 4 28 2 0 0 0 0 5 11 2 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 36 1 0 0 0 0 7 28 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 29 2 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 M END > 46943458 > 0.8 > 2 21 9 8 19 15 17 5 16 13 18 12 6 14 1 7 3 20 11 22 4 10 > 39 1 -0.18 10 -0.14 11 0.39 13 0.57 16 -0.15 17 0.16 18 -0.15 19 -0.15 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.54 29 0.18 3 -0.57 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.37 5 -0.62 6 -0.55 7 -0.8 8 0.34 9 0.14 > 5.6 > 8 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 2 8 9 10 11 rings 6 15 18 19 21 22 23 rings 6 20 24 25 26 27 29 rings 6 5 10 11 14 16 17 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02CC4CE200000002 > 99.8053 > 40.711 > 100830 39 18266741466850202120 10439779 11 18410005563885228016 10675989 125 17979640026651768113 10937287 8 18338239258818546163 11059845 2 18265310907838226266 11135609 127 17903623096281004245 11135609 187 18336537232558170773 11135609 201 18342179960242970137 11720765 8 17553779356387877606 12107183 9 18261380106466725426 12422481 6 17603585201548349564 12788726 201 18118392072033082395 12925494 130 18410288116745164712 13540713 4 18270420337719314910 13965767 371 17823138925813924351 14251764 75 18269845211834094985 14466204 15 18338515378313930192 14848178 96 18269838614468428681 14849402 71 17977105660791777907 14950920 106 16081374119486550700 15326921 28 18270668900824924634 16067689 391 16555694494178116516 16728433 281 18268732639749419980 16992779 147 17764891095338039825 1768 210 18339631266520514237 17980427 26 18194668281606633039 19246450 95 17610024934152370216 19309040 13 17345491309595581113 20505436 4 12965481259989963999 20715895 44 18266456508000821848 21033648 29 18262247624697171925 21133410 221 17628615747000883912 21388113 180 18191304879911341221 21401589 2 18341059561967674515 22956985 138 16171728969753394419 23522609 53 17531820181553121676 23559900 14 18270973328160632398 23569914 2 16841591869880672248 24771293 8 18127430041108674187 2748736 6 18339913840544738840 283562 15 18335980965500275211 2838139 119 18343577460838356372 3117164 225 18334288743932116842 376196 1 18340772524766274215 4112364 45 17896590700738141641 4144715 1 18335710502824720090 474 4 18122624955824055875 5104073 3 18113611314234578434 5372103 7 17751614642893293197 563151 74 15647597975067608313 57527585 21 16773529780247367691 5951187 136 17840593587332219525 59521099 67 16967719777648161061 6036956 94 18119253015396872101 6371009 1 18335698407642712533 6371380 46 18192157005992161070 6609424 69 13087944439731586137 6677587 24 16090590041810659951 7808743 9 18410575127755294002 9849439 229 18337115553682163741 9896288 288 18189620612997642290 9981440 41 18408606954992827771 > 566.13 15.45 5.78 1.3 22.04 0.79 -0.37 21.89 2.78 -7.28 0.6 -0.22 -0.05 1.51 > 1248.467 > 305.8 > 2 5 10 $$$$