4068248 -OEChem-09272321133D 41 42 0 0 0 0 0 0 0999 V2000 4.0618 -0.7643 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 1.4889 -0.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 0.4479 0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7309 2.8736 -0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8421 -0.7546 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1967 -0.3861 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 -1.6087 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 0.2282 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 -0.9900 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3219 -0.6593 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 0.4736 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 1.6625 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -0.7107 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 1.6661 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 -0.7072 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 0.4812 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 0.4843 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4824 -0.8908 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 -2.3346 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3217 -1.3339 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 0.3108 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 -1.2919 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4005 -2.5913 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 -1.7974 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8042 1.2189 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1370 0.3800 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1279 -1.6845 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5371 -0.0785 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8279 -1.5896 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9649 -0.1596 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 1.2950 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 -1.6670 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 2.5967 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9406 -1.6526 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 3.7234 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 2.9159 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 -0.5834 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 -0.2481 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 -2.4676 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -2.6609 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 -2.9906 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 4068248 > 0.8 > 1 49 47 56 27 53 58 43 50 19 40 60 54 51 36 42 9 61 45 21 46 6 25 44 13 3 34 17 4 30 31 24 12 14 37 55 33 7 29 28 10 48 41 22 26 39 15 52 23 11 5 2 38 18 16 57 20 8 35 59 32 > 19 1 -0.43 11 0.1 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.63 18 0.28 2 -0.57 3 -0.87 31 0.4 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.9 5 0.37 > 6.2 > 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 11 12 13 14 15 16 rings 6 5 6 7 8 9 10 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 003E139800000001 > 57.8863 > 35.526 > 10912923 1 17704079528981026584 12236239 1 18131072662579057251 12403259 118 14405187265592927523 12553582 1 18334849515629906043 12555020 224 18409442614100475423 12596602 18 15985100808650157834 12670543 26 18041274387627541039 12760667 363 18410855417526934378 12892183 10 14117530813188766094 12916748 109 8286203867998140042 13134695 92 18340487884361645621 13288520 33 18410858733004115106 13533116 47 18411699881712918514 13583140 156 15051446059699264562 13760787 5 18335988644109626068 13862211 1 18411135823014733210 14251752 14 18187920626117484405 14508225 48 18187643587847830780 15188451 53 16486960830779567335 15196674 1 18337675320600562675 15788980 27 18410857667936608715 17492 89 18053377992495481607 17857418 61 18343581824541291014 17862501 102 17917714603850666106 18186145 218 17240760739436965265 18222031 100 18412255147363146874 19141452 34 18131072640703567031 19489759 90 16056884615644293019 19784866 140 18040996207133502066 200 152 18413387635443872777 20325693 3 15936406763155350411 20645477 70 18333449863350797186 21236236 1 18338237059484307537 21267235 1 18335992994758724202 221490 88 17903079168119947491 22854114 59 10663827381682489371 23175994 123 17967536796084376437 23198884 109 13912608238429983474 23402539 116 18342455932786247263 23559900 14 18114748234958605512 25147074 1 18337690619886377388 2871803 45 18186518791789105154 2916195 48 10953461842551662582 29717793 49 18341896277310080118 3004659 81 18113615686273641858 3286 77 17632572769094562384 34797466 226 16009325287081459238 351380 3 18410011018387906634 465052 167 18340777008870029430 5104073 3 17774445000541700771 542803 24 13117997803454179843 559249 180 18339922598045592363 59755656 215 18261394386827094326 633830 44 17386281116178788899 76465 3 18343016688433380062 9971528 1 18339355370189128496 > 369.31 12.82 2.08 0.97 5.82 0.73 -0.06 -7.17 -1.05 1.68 -0.24 -1.29 -0.22 -0.72 > 762.835 > 210.3 > 2 5 10 $$$$