921029 -OEChem-05211320493D 43 45 0 0 0 0 0 0 0999 V2000 -4.9866 0.7367 1.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 2.5353 0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.2143 -0.5704 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 1.0223 -0.4687 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 0.6731 -0.5859 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2668 -0.5570 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0035 -1.4255 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2991 -2.0283 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9810 0.0636 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 -2.0789 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5242 -0.6124 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 -2.2196 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9942 0.2240 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -1.4128 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5077 0.0110 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 0.2093 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 1.0125 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -0.1706 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 1.0465 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 1.4359 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 0.2528 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 1.4965 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8673 0.0643 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5810 -1.6052 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0862 -1.3981 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9089 -2.4038 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 -2.6204 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -2.5230 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4684 -2.6371 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6170 -0.5421 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 -0.2088 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 -1.8806 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3245 -3.2771 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4662 -0.0794 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2107 1.2848 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -1.5768 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 -1.8212 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0853 -0.7917 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 1.3452 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 -0.7895 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 -0.1316 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 2.0565 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 -0.0353 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 22 2 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 15 2 0 0 0 0 5 22 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 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 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 921029 > 0.8 > 1 4 2 6 5 3 7 8 > 30 1 -0.57 13 0.06 14 0.06 15 0.33 16 0.12 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 0.1 24 0.1 25 0.1 26 0.1 27 0.1 3 -0.55 38 0.37 39 0.15 4 -0.51 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.37 6 -0.1 7 -0.2 8 -0.2 9 0.63 > 7.6 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 10 11 12 13 14 15 rings 6 16 17 18 19 20 21 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 000E0DC500000001 > 62.6059 > 35.526 > 10 15 17060336348822815056 106641 1 17703787050825546152 10670039 82 12829479312580917422 10730089 47 18261109694782124831 10763959 59 11167936979244975298 12236239 1 18341615901602611744 125118 31 11023840465518279587 12516196 113 18342175561916890168 12596602 18 17775288227228555178 12616971 3 17274821406869800885 13533116 47 18409168839783536760 13540713 4 14202833240560344053 13540713 5 16627975498965449005 13668630 136 18040997332183013178 13685833 64 18334575750087543894 13782708 43 17967247594086960243 13862211 1 18410294704903028739 13885169 127 18187643571158233885 14251740 57 18200319797623090622 14251764 18 18201720682040302412 14251764 30 18186516614029748117 14528608 73 10809348849082372782 15048467 5 9223237334365242033 15183329 4 11602820194470713943 15352257 5 18113620109842426971 15475509 35 18411974767719427442 15961568 22 10231765495745360531 17134984 74 17240762887379926682 17492 89 18049719625605450946 17857418 61 18411139143040075871 17980427 23 14692274184033154113 1813 80 18335151851690230012 1979834 28 17132122316460528422 20028762 73 18342739602544929398 20526848 3 10303807700846479082 20567600 247 18333728026802325187 21150785 3 10809342274521261771 21267235 1 18272656727817160596 21315764 119 12901546815260949368 21424621 283 12894807934544078231 21623969 137 18410013221547977966 21637258 2 18186516605202475349 22122407 14 11239710933147199318 22224240 67 15267342925167409013 23081809 10 18261685821627041413 23522609 53 18122376598713287653 23559900 14 17386856174056961573 25147074 1 17416956416741678781 2838139 119 10591763160341647795 2916195 48 12607409884346579063 29717793 49 16660365887226567158 328310 630 9655577431221222507 33382 64 18334013886745134746 33532 11 18261111907160183587 3411729 13 16987423408539503352 3472631 163 8358247173059695834 34797466 226 16370730369606042173 351380 3 18341610400113288166 397830 11 12823005491358863103 4058900 60 8502385450832742717 46194498 28 17167861997945723412 465052 167 18413393154482201119 5104073 3 17202481294188476683 559249 180 18412544298005525923 5718773 13 17677886843548593186 59682541 35 18341321267890299898 59755656 215 15864066563899538786 > 426.07 19.4 2.08 1.08 5.69 0.43 -0.04 13.28 3.78 -1.16 0.47 0.27 0 -0.95 > 897.117 > 238.8 > 2 5 10 $$$$