63353668 -OEChem-04262409123D 35 37 0 0 0 0 0 0 0999 V2000 -0.8687 -0.8302 -0.9732 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 1.4833 -0.5291 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 2.8687 0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 -1.8011 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 -2.2242 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -3.0761 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 -0.6328 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.5769 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 0.2544 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 1.6098 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 0.0723 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 -0.0851 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4845 0.7902 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -1.1078 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 3.0945 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 0.6427 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 -1.2554 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 -0.3801 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -1.9197 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 -1.7088 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6092 -2.5864 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 -4.0105 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -3.1176 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 0.6702 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 0.9323 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 -0.8065 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 3.6221 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 1.5921 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -1.8058 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 2.4736 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0732 2.9295 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 4.1380 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 1.3241 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 -2.0531 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 -0.4954 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 2 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 63353668 > 0.6 > 29 28 12 50 61 53 22 42 32 59 10 44 48 46 25 35 63 33 52 2 45 18 49 55 47 54 4 21 41 37 39 60 5 27 11 6 15 13 31 43 36 23 30 19 14 58 1 9 17 56 8 38 62 7 20 34 51 40 57 24 26 3 16 > 30 1 -0.62 10 0.41 11 0.29 12 -0.14 13 -0.15 14 -0.15 15 0.37 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.62 20 0.1 21 0.1 22 0.1 23 0.1 24 0.15 27 0.4 28 0.15 29 0.15 3 -0.87 33 0.15 34 0.15 35 0.15 4 -0.07 5 -0.2 6 -0.2 7 0.28 8 -0.15 9 0.48 > 4.6 > 5 1 3 donor 3 1 2 9 cation 3 2 3 10 cation 6 1 2 7 8 9 10 rings 6 12 13 14 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03C6B3440000001D > 53.9228 > 25.508 > 10366900 7 18130493210802277850 11036077 4 18191852440927856346 11265709 11 18267025140670651255 11357001 24 18411421717696959537 11552529 35 18410845577788748170 11578080 2 17751337668230256429 12553582 1 18196103350497150831 12596599 1 18041269964270513002 12633257 1 18048023083115570066 12788726 201 18265070165840921523 12824470 246 17822566222026521491 12892183 10 18341037593558030234 13032168 30 17968656137375828298 13140716 1 18269000954533703065 13583140 156 17774425128081332666 13764800 53 17703790271576537216 14081887 123 18340759442221524602 14178342 30 18336268950934548510 14289901 80 18409730668845179778 14420673 8 17979918212263960374 14787075 74 17758681439973416548 15375462 189 18044380662679687983 15806764 133 17274835661850516064 15842332 3 17896057536340687436 17780758 139 18263624213877802498 19050596 39 18335134302411153064 19433438 48 17895183360409212778 200 152 17968649540153190878 20510252 161 18272376373135999283 20645477 70 15213301958626716894 20681651 13 17896016820187585248 21650355 55 18340486780834138047 21731228 192 18050854312571691505 23419403 2 18049696784541889237 23503958 25 17846492660663060168 23503958 8 18335974307767534714 23532345 11 18411421670056855934 23557571 272 18131082510438232044 23559900 14 18261943163335243268 25 1 13901915544169590878 3071541 236 18338803295525229045 3086196 2 18410289233209658743 312423 11 18187655717029971078 33382 64 16734965672913932435 392239 28 18049153664626183088 5104073 3 18338504267407304098 5486654 36 18116430345852249706 58807428 26 17977954484153062217 6049 1 17416991481175956012 7097593 13 18117834409278463970 7615 1 17968107438108044996 81228 2 18269856267184831573 90316 7 18341061799740522289 9981440 41 17273117012900192250 > 355.49 8.26 3.09 1.27 6.47 0.81 -0.02 -1.36 3.07 -5.18 1.23 0.48 0.02 -1.02 > 757.727 > 195.5 > 2 5 10 $$$$