68010129 -OEChem-04252407063D 47 48 0 1 0 0 0 0 0999 V2000 -2.0198 0.6776 -0.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 0.6827 0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 2.5692 -1.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 2.6503 1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 3.0131 -1.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9497 3.0259 1.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 -1.5745 -0.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 -1.5638 0.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2870 -1.3353 -0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 0.9795 -0.6490 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0584 0.9878 0.7072 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4693 2.2896 -1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 2.3229 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 -0.8260 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 -0.6443 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -0.6366 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 -0.8206 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5524 -1.1660 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 0.2863 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 -2.1084 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0037 0.1163 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7310 -2.2784 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0354 0.2880 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7699 -2.1022 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9531 -1.1663 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4024 0.1152 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1368 -2.2750 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0173 -1.3484 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0629 -0.1587 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 0.2294 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 0.2617 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 1.3020 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -2.9876 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6336 0.9903 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1465 -3.2826 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 1.3028 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 -2.9787 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9785 1.0188 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5604 -3.2757 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2316 -1.4527 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5826 -0.4950 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3841 -2.2397 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 3.4118 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 3.5076 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7536 0.3604 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0549 0.5001 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0993 -0.4785 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 43 1 0 0 0 0 4 13 1 0 0 0 0 4 44 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 25 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 0 0 0 0 24 27 2 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 68010129 > 1 > 1 16 8 15 23 21 6 10 2 11 22 19 24 25 18 20 12 5 13 7 3 4 9 17 14 > 39 1 -0.43 10 0.34 11 0.34 12 0.66 13 0.66 14 0.09 15 0.63 16 0.63 17 0.09 18 -0.14 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.14 29 0.28 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 43 0.5 44 0.5 5 -0.57 6 -0.57 7 -0.57 8 -0.57 9 -0.36 > 10 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 5 12 anion 3 4 6 13 anion 6 14 18 19 20 21 22 rings 6 17 23 24 25 26 27 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 040DC09100000001 > 79.2335 > 55.946 > 10076449 9 18342461447582225802 10299344 5 18411984662881224991 11456790 92 18059870489263039667 11524674 6 16845570928808618343 117089 54 17971764526116738507 12166972 35 18334860536436814013 12516196 113 18273493481181639651 12592606 108 18271522087853097071 12760667 363 18273491256467565095 13009979 54 18409738374365246297 13631057 29 18409165481303636762 13673619 4 18411134744866964169 13685833 64 18411982477243856003 14068700 675 18410295804969122676 14251764 30 18411978065990566051 14347332 77 18117835508890929226 14955137 171 18273216434632734975 15131766 46 15049730981333659226 15439362 3 17679872779842765093 15849732 13 18343864433352444991 15927050 60 17553756661917295380 16994733 274 14851877015962108631 17492 89 18046056061219761474 17980427 26 17269455922743284209 18006028 8 18131349708811482947 1813 80 18040704896761096757 18643901 69 18411987931847073582 20157964 124 7997978985188617424 20197701 30 9223230749821629177 20567600 254 10592045743741550399 21049683 271 18335142028625185292 21267235 1 18413673512767583418 21403212 168 10879999038488474534 22950370 63 18413106160562399987 23352939 185 18333736822911275460 23559900 14 18189048867361894779 283562 15 18262800657608179690 2838139 119 8502366724416382555 3004659 81 18334855030753003194 335352 9 18342452626674071541 3552219 110 18341061769581364504 4107672 100 17968090864230150477 4258327 124 16951148278050451950 4325135 7 18408324385115655566 437815 12 18343582949722385419 469060 322 18114750321869781616 497634 4 18341052896405439916 5219985 9 18411134744676826243 999808 66 17968107443152449483 > 543.98 18.96 3.11 1.19 2.77 1.91 0.03 -15.11 -1.09 -0.45 0.08 -0.03 1.24 0.05 > 1159.809 > 299.6 > 2 5 10 $$$$