6917974 -OEChem-05092408553D 60 65 0 1 0 0 0 0 0999 V2000 0.3163 -2.8849 -0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9860 1.7580 -1.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 -0.1958 -0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1219 1.4874 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -1.5596 0.0729 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1602 -0.7682 0.6790 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3868 -1.3102 0.5777 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3439 -1.8471 -1.3637 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7030 0.2043 0.4236 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8723 -0.1820 -0.5920 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6891 -1.2704 -1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 0.5754 0.8933 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6152 0.3362 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 1.0970 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 -2.1932 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 -0.3499 0.1808 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0785 -1.6915 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 -1.8402 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5105 2.0596 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 0.2352 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 -0.0180 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 0.4014 2.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6677 2.3660 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 1.4526 -1.5681 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5750 1.6016 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -0.5884 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 2.0260 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 1.0989 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -1.5676 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -1.8048 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 0.4064 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 0.6803 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -0.8299 -2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -2.0774 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 1.0477 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2974 -0.1163 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 1.7301 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 1.8012 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2606 -3.2467 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3976 -2.1186 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 -0.1854 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -2.4660 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 -1.1267 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 -2.2122 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -2.4539 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 -2.1209 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7619 2.7394 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 2.3176 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 -0.2727 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1772 -0.6392 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 -0.5922 2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 1.1302 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3443 0.5512 2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9848 3.4107 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 2.2716 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7216 1.6524 -2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 2.2917 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -1.6380 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6252 1.1729 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 3.0533 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 24 1 0 0 0 0 2 59 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 M END > 6917974 > 0.8 > 2 5 1 4 3 > 21 1 -0.3 10 0.14 11 0.09 2 -0.68 20 -0.14 24 0.28 25 -0.15 26 -0.07 27 -0.14 28 0.71 3 -0.23 30 0.1 4 -0.57 5 -0.04 57 0.15 58 0.15 59 0.4 6 0.09 60 0.15 7 0.09 8 -0.05 > 3.2 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 acceptor 6 1 5 6 8 10 11 rings 6 12 16 19 21 23 24 rings 6 3 20 25 26 27 28 rings 6 5 6 7 9 13 14 rings 6 7 9 12 15 16 18 rings > 28 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 00698F5600000002 > 101.7798 > 45.883 > 10498660 4 18411139117307123869 10675989 125 17253419107729297837 10763959 59 18187368731742692844 11135609 201 18340494374521356785 11578080 2 17386831834107536775 11961588 58 18411407415012791229 121448 382 18187932828098889315 12236239 1 18187361056467082706 12403259 415 18336840726892593974 12596602 18 15792022233111484692 12670546 177 18131064914131222157 12788726 201 16843889638559865017 12969540 114 17203607125159376294 13103583 49 12757156753162016861 13224815 77 18343024350628772779 13402501 40 18334573525453559125 13544653 18 8574714581223895242 13583140 156 17821736039133830665 13911987 19 17561368417470202772 14178342 30 15213311811218365139 14251764 30 10447926170193115676 14251764 38 18334019423116982316 14739800 52 18261375759595759952 14790565 3 17339870481658673785 14950920 106 12829791586968684797 15183329 4 18341898472613374630 15463212 79 18113050537323696491 15788980 27 17967256398859406050 16110190 28 11025805288164102516 17349148 13 17703513203426202394 173720 79 18341598318692057674 17492 54 17275378798575956397 18608769 82 18412828015213842411 19489759 90 17458344173531265929 20197701 30 18411136948522940126 20715895 44 18337673009876924740 21033648 144 18412269419339024422 21033648 29 18260541268825009752 21279426 13 18341057337507132238 21403212 168 10809606080124115831 21859007 373 18335969884457946540 22393880 68 18341041986724017943 22950370 63 8790881891533506708 23402539 116 17632867416788613152 23557571 272 17386305220073304947 23559900 14 18059023761645322006 2838139 119 18410006667744362980 350125 39 18200321047109706027 3737641 26 9006794093745374164 4015057 19 16343420734693085624 469060 322 18042989721079299643 5104073 3 17531246115174000017 5283173 99 18410854360907132640 7970288 3 10231452135073927565 9981440 41 18186524315022706987 > 552.75 12.9 2.57 1.56 11.91 0.26 -0.29 -8.56 2.8 -0.9 0.37 -1.34 -0.02 0.83 > 1209.825 > 297.6 > 2 5 10 $$$$