70680248 -OEChem-04242421193D 38 41 0 0 0 0 0 0 0999 V2000 -6.3391 -0.7064 0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2041 -1.8843 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 1.6471 0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 2.6249 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 1.6573 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 2.2476 -0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 0.1091 -0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 0.4344 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 1.5789 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1892 -0.7767 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 0.9122 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -0.7946 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 0.4707 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 -1.9758 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 0.4560 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 4.0305 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9783 -0.7382 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -1.9558 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 0.4981 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6752 -0.6096 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0506 -0.6030 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4502 -1.9607 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0176 -1.9616 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 -2.7002 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -1.7283 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 -2.9358 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7982 1.3991 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -0.8903 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 4.4917 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 4.1613 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 4.4735 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8070 -2.9203 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6899 0.2682 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4573 -2.3515 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0916 -1.7484 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8009 -2.5382 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8097 -2.5294 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0795 -3.7595 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 70680248 > 0.8 > 1 12 11 10 13 8 6 3 9 2 5 7 4 > 30 1 -0.36 11 0.35 12 -0.15 13 0.31 14 -0.15 15 -0.15 16 0.26 17 0.08 18 -0.15 19 0.71 2 -0.28 20 0.05 21 -0.15 22 -0.15 23 0.28 24 -0.01 25 0.15 26 0.15 27 0.15 28 0.37 3 -0.57 32 0.15 33 0.15 34 0.15 38 0.15 4 0.31 5 -0.57 6 -0.71 7 -0.49 9 0.11 > 4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 donor 5 2 20 21 22 24 rings 5 4 6 8 9 11 rings 6 10 13 14 15 17 18 rings 6 5 8 9 10 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04367EB800000001 > 59.3016 > 45.817 > 10411042 1 18410575098044216741 10595046 47 18334581192913576702 10622 236 17485346087719712287 11524674 6 16773795900721672831 12107183 9 18342187631228932873 12166972 35 17967536778529844484 12516196 113 18412543223636142930 12760667 363 18412543197766255287 13004483 165 18341607127142480140 13288520 33 18410293605913692455 13402501 40 18412545392748192846 13533116 47 18271243923472693288 13551218 46 18342176661191426911 13631057 29 18338237064575385762 13685833 64 18410013247122362459 13862211 1 18411702093062075487 13911852 28 18412260627514978823 13955234 65 17910114943000186961 14216079 64 18411699889907688255 14347332 77 18261951835048027234 14790565 3 17115230265646167105 14866123 147 18196657293967371569 15042514 8 18339644429983261649 15196674 1 18410575089042656620 15352361 1 18410575076558603406 17492 89 18050849120220630683 17857418 61 18410573968488903922 20028762 73 18343019982621432262 20403669 9 18342181050816743710 20832881 197 18335704974721106105 21033650 10 16805879581031673877 21130935 74 18271527606506076083 21267235 1 18410298003490951946 21279426 13 18334849494619169685 21478907 32 18410012100524466800 21682296 61 18411142437602018195 21792934 111 18342447141183800393 22950370 63 18410296925580605256 23402539 116 18343298141835196485 23522609 53 18123223222608555376 23559900 14 18266734869700976521 24771750 20 17320432605942940565 3004659 81 18113616790106500246 3103668 31 18115300061095320405 335352 9 18410573977479583669 3383291 50 18334575771953778307 3421961 26 18341329002425201744 34797466 226 16515688900232720583 4073 2 18114748264849602378 4214541 1 18338797806477844772 4409770 3 18118116966624727189 46194498 28 17386283323686764237 463206 1 18336547226192869642 465052 167 18343305889687186214 5104073 3 18202279170134821904 559249 180 18410854326910975351 59682541 35 18272639161865429906 59755656 215 18261671489242222095 6138700 20 18408886209365944283 77188 2 18411138064729861468 7970288 3 18410572902820517562 999808 66 17967827071913580235 > 456.38 15.89 3.37 0.59 3.26 2.37 0 -15.22 0.13 0.75 0.01 -0.01 -0.02 0 > 1022.333 > 243.9 > 2 5 10 $$$$