24686235 -OEChem-03282417033D 58 62 0 0 0 0 0 0 0999 V2000 5.2747 2.2444 -0.5575 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7842 -1.1875 -1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 -4.8161 0.7208 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 0.8750 0.2606 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 0.7906 0.2554 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 3.1600 -0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 3.9780 -0.4619 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 0.7400 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 0.1918 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5742 1.3532 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 0.7935 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 1.8864 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 0.8536 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 1.6020 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 -0.1375 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 0.3847 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3387 1.9198 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 2.6900 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8025 -0.0624 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0756 -0.9557 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9062 0.5902 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7309 1.9949 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 4.1169 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4628 1.0039 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -1.4739 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6733 -1.7344 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 -2.4931 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -2.7707 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 -3.0314 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -3.5495 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -3.4007 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -5.5564 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 -0.3248 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 1.2184 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 0.2789 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -0.8760 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 1.1412 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 2.4417 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 0.2419 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 1.8315 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 2.7184 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3863 -0.8217 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -0.1444 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2452 2.8271 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 5.1309 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5466 1.0641 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 -0.8794 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 -1.3444 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9638 -2.8750 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 -2.4718 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 -3.1688 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 -3.5805 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1336 -4.4165 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 -3.0216 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -3.4362 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 -5.0885 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -5.7263 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 -6.5398 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 30 1 0 0 0 0 3 32 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 23 2 0 0 0 0 7 18 2 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 24686235 > 1 > 1 12 11 9 13 2 8 5 4 6 7 3 10 > 40 1 -0.08 10 0.37 11 0.37 12 0.41 13 0.1 15 0.08 16 -0.05 17 -0.15 18 0.3 19 -0.15 2 -0.36 20 0.05 21 -0.11 22 -0.15 23 0.47 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 0.08 32 0.28 4 -0.84 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 51 0.15 52 0.15 6 -0.62 7 -0.57 8 0.37 9 0.37 > 7.2 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 7 acceptor 3 6 7 23 cation 5 1 14 16 18 21 rings 6 13 15 17 19 22 24 rings 6 20 25 26 28 29 30 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 18 23 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0178AE9B00000001 > 132.5154 > 55.908 > 1100329 8 18193829565278068258 11007060 377 17980208805255559408 11135926 11 18408877426136315982 11421498 54 17988652869651382768 12107183 9 17765441941973309441 12236239 1 18060142045810276928 12788726 201 17489315135843275625 13583140 156 18262817240941295633 1361 2 18410013230015995616 13785724 45 17765441941688050111 14117953 113 18053378790947494095 14790565 3 18266461103583881246 15250474 111 18341600547637938623 15274700 147 15369823236957902205 15400415 2 18338799021874858189 15484559 13 18411990174009516452 15664445 248 18268719320390339414 15968369 153 17264120057464575998 16067690 210 16056606409074853387 16993438 75 17901111029010435634 17138139 8 17700116987764058238 17818456 19 17700138694919649769 18681886 176 17704071828358378844 20028762 73 18342737391464511790 20511986 3 18060128851844810413 21133410 32 15943509492080820738 21133410 58 18119515545937361223 21285901 2 17386006122302921444 21421861 104 18336827468539580184 22033318 11 17624448306311654377 22393880 68 18270686488151953836 23559900 14 17631459964448066335 3633792 109 18337095806155825461 38695281 34 18337392755139950328 4058900 60 18262251030949544724 4073 2 18261119616589232049 463206 1 18335423439340916794 5309563 4 17832988247859624034 613672 6 17615100219180046934 70251023 43 18050297968510196834 8272917 22 18410297995133320884 > 630.73 12.2 6.2 1.18 16.01 6.63 0.31 -5.46 -0.88 -5.97 -0.32 -0.05 0.37 -2.28 > 1369.769 > 347.6 > 2 5 10 $$$$