9982 -OEChem-05082418483D 29 29 0 1 0 0 0 0 0999 V2000 2.7012 0.2540 0.4359 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 0.0515 -0.1283 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3026 0.3431 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 0.2014 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 -1.3782 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7214 0.0451 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7593 1.3026 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -1.0271 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 0.2520 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0703 1.1718 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 -1.1578 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 -0.0584 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 0.7484 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 1.3606 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -0.3201 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 1.1996 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 -1.6159 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -2.1168 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -1.5443 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7253 -0.9783 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 0.7276 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 2.2639 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -1.8886 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2405 1.2730 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 -0.4419 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8664 0.0835 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 2.0276 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 -2.1152 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 -0.1602 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 M END > 9982 > 0.6 > 2 14 25 13 20 26 5 21 19 4 7 17 16 3 11 6 1 24 23 8 9 27 18 10 15 22 12 > 16 1 -0.9 10 -0.15 11 -0.15 12 -0.15 16 0.36 2 0.27 22 0.15 23 0.15 27 0.15 28 0.15 29 0.15 3 0.14 4 -0.14 6 0.27 7 -0.15 8 -0.15 > 4 > 3 1 1 cation 1 1 donor 6 4 7 8 10 11 12 rings > 12 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000026FE00000002 > 18.1671 > 15.223 > 11062470 55 17385442128824940182 12162725 195 17894638075513978476 12897270 3 18413388735129599785 12932764 1 14117515385671682482 13024252 1 17095244726866944529 15775835 57 17095236991156240101 17134986 127 17253423505854455797 18534176 82 18334298690564255403 200 152 17275382101506007237 20201158 50 18272370862735234463 20279233 1 18272375265013409486 20300324 65 18333732441907080621 20645476 183 17385435544999194115 20645477 56 18334576794208195797 20645477 70 17845659140713012654 20871999 31 18335408081165152871 21061003 4 17703794764233499161 21119208 17 18186519912369413452 21293036 1 17918274255575107012 22485316 2 13254801213635864756 23402539 116 18186794799040436967 23402655 69 18200305516497784221 23557571 272 18409453570160783197 23559900 14 18339921511893854010 265663 24 18040712572115191466 573450 72 18040984129848801272 57812782 119 18413109472256199380 58051976 378 18342176652711853046 6333449 129 18409729556358940009 > 241.97 8.19 1.26 0.85 8.31 0.11 -0.03 -0.66 1.26 -0.86 0.11 -0.01 0.01 0.39 > 480.732 > 144.4 > 2 5 10 $$$$