237186 -OEChem-04252403373D 57 60 0 1 0 0 0 0 0999 V2000 5.1924 1.1309 0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5858 -0.3772 -0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -0.7231 -0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6945 -0.9249 0.2583 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1801 0.3174 -0.1088 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8018 0.5443 0.2320 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6644 0.1656 0.3990 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2124 0.3989 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2296 -1.1652 -0.1939 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5040 1.6494 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 1.7593 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 -1.8203 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 -2.2217 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 -1.1231 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 -2.3853 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5462 1.3258 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 0.5562 1.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 0.1865 1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 -1.3935 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 1.1655 0.1333 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3154 0.8646 -1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 -0.2099 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8385 2.2797 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -1.0189 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 -0.6252 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 0.3431 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 -1.0778 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4779 1.7807 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 2.4954 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 1.8479 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 2.6872 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 -2.6533 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -2.2289 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -3.0885 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -2.2349 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1768 -1.3626 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 -1.5065 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 -3.2868 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 -2.5546 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 1.4003 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 2.2821 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 0.4800 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -0.2673 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 1.4914 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 -0.0089 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 -0.5599 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 1.1645 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 -1.5533 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 -2.2842 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 1.2363 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 1.9468 -1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 0.6793 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6054 0.3604 -2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3831 0.6686 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 3.2642 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 2.2287 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9054 2.2040 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 54 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 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 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 M END > 237186 > 0.6 > 1 > 7 1 -0.68 19 0.06 2 -0.57 20 0.06 22 0.45 54 0.4 8 0.28 > 2 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 6 8 12 14 rings 6 3 4 5 6 10 11 rings 6 4 5 7 9 13 15 rings 6 7 9 16 19 20 22 rings > 23 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 00039E8200000001 > 87.0432 > 35.608 > 10366900 7 17203896279474296034 10411042 1 17041197940588629299 10498660 4 18412549799225941232 10646746 165 18410572877239799365 11315181 36 17775010094179174224 11370993 70 18413101771311428275 11578080 2 16556485265553853715 12011746 2 18343025497321620598 12236239 1 17821725070415025696 12403259 226 18269550710358205633 12403259 415 18272367590165490049 12592029 89 18334856095941900731 12633257 1 15285359552395677812 12670546 56 16370718201968999253 12788726 201 17988087677450862576 13140716 1 18267026055008257186 13224815 77 17846502538565263338 13533116 47 17775286032241978798 14790565 3 18195535796418084609 15099037 51 18410012134952315797 15196674 1 18411418388654349375 15420108 30 16401421780690901114 15536298 74 18272367568305407930 15788980 27 18040438780291576345 1601671 61 18334858307633773492 16752209 62 18340200886061883723 16945 1 18267581505927530962 17349148 13 17775290456237161001 18186145 218 17988647401967649155 18608769 82 18265900344454651763 19862831 5 17917994962236164905 200 152 17632857529721098067 20645477 70 18202285762793595790 20715895 44 18046621209990300757 21033648 29 18271796939166928217 21267235 1 18412272739386063495 21279426 13 18340487742458315935 21421861 104 17677599875023426202 221357 26 18343295973198419861 22393880 68 18342173328402053559 23402539 116 18342732992821602869 23402655 69 18342738498615975549 23559900 14 18343019956924617202 296302 2 16950286229819334467 3004659 81 18334859368960109366 3286 77 17560796585698499810 335352 9 18338235947456770542 34797466 226 17489310827458405180 34934 24 18409164429078613338 350125 39 18410580608819333161 3545911 37 18341614832081603202 4028521 119 18272370871277670371 4214541 1 18410856542850472981 474 4 17530970214917126372 495365 180 17418080045143240202 4990 188 17846502512842952060 5104073 3 18410575059035863275 542803 24 17603589625074201613 633830 44 17603869983280287507 69090 78 18342173379889004239 9709674 26 18339923847802317979 > 461.59 10.72 2.25 1.17 2.21 0.42 0.27 -2.64 -2.69 0.75 -0.21 -0.58 -0.27 0.13 > 979.51 > 256.9 > 2 5 10 $$$$