115208 -OEChem-04262412323D 48 51 0 1 0 0 0 0 0999 V2000 6.0315 1.8019 1.0281 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 -0.9290 2.2544 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9515 -1.5398 -1.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 -1.3674 -1.2574 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.7346 -1.3887 0.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 -1.5419 0.5491 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 -2.3067 -0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3378 -1.7687 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -2.6943 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 0.0050 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 0.5728 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 -0.2939 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 -1.8514 -2.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 0.8929 -1.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 1.9548 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 0.0996 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 2.2713 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 2.8005 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 -1.0370 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 -0.2448 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 0.8097 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2149 0.1273 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6802 0.1256 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1364 1.1799 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0759 0.8378 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 1.0594 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 0.3873 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 2.0380 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 -3.2136 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -2.5606 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -0.9299 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 -3.1298 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 -3.4428 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 -1.7543 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 -1.3050 -3.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -2.9091 -2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 0.5211 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.1598 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 2.3839 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 2.9285 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 3.8705 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 1.0678 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4117 -0.1411 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 1.7287 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1159 1.1246 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 1.0506 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2366 -0.1654 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 2.8818 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 115208 > 0.8 > 1 9 83 91 88 94 96 59 47 56 82 22 69 19 40 81 77 67 43 45 78 80 28 31 62 97 90 68 7 10 74 41 86 61 46 87 35 93 55 18 66 16 84 48 23 15 6 65 27 21 76 89 24 4 70 52 58 17 25 13 92 2 26 42 71 3 14 57 20 37 53 49 85 95 64 44 60 73 30 34 75 12 38 36 33 50 72 11 8 39 63 79 51 32 29 54 5 > 40 1 -0.08 10 0.1 11 0.09 12 0.28 13 0.37 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 0.72 2 -0.19 20 0.19 21 -0.15 22 -0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.11 28 -0.11 3 -0.57 37 0.15 38 0.37 39 0.15 4 -0.84 40 0.15 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 -0.7 6 -0.73 7 0.37 8 0.25 9 0.3 > 5.6 > 8 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 donor 5 1 22 26 27 28 rings 6 10 11 14 15 17 18 rings 6 16 20 21 23 24 25 rings 7 4 5 7 8 10 11 12 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0001C20800000001 > 97.4237 > 40.611 > 10006869 2 18264191535696149170 10165383 225 18272368698778586368 10906281 52 18263382338061918541 11112241 14 18057589052824785401 11112662 9 17418373605994261836 11578080 2 18046619011051772613 11646440 116 18335149678494761161 11796584 16 16153720820683980883 11961588 58 14692279708072467450 12011746 2 18335989679513301230 12035758 1 18040440997038299697 12422481 6 18041272257566666892 12596602 18 17703790327949006827 12633257 1 17458906045368748738 12969540 114 18338779165839745790 13140716 1 18117284863395727465 13402501 40 18409725167087324480 14142880 1 17840845676401257182 14170010 4 18333450924735097029 14840074 17 18273491277947930037 15840311 113 17845106086506711633 17492 54 12535356718008476552 1813 80 14345792721255051814 18785283 64 17823146781514876357 20567600 247 12757438284200305705 20626108 58 16226061023338129851 21033648 29 18187085044292893371 21304253 335 18339084796124102477 23227448 37 18128809927699599402 23559900 14 17823424790395131654 2838139 119 17060341850982006848 345986 75 12901811823032567972 34797466 226 17775568615768203159 350125 39 18262231102770601274 392239 28 18260266304859997090 394222 165 15938415604895292582 4093350 32 17917716751856624957 445580 13 18272367542762639289 5104073 3 18043811987882677049 56638632 10 18128242574930803769 6004065 56 18339070605916315717 8509985 295 17676493847613555613 > 551.99 12.42 2.73 1.77 2.06 0.27 -0.32 -5.53 4.84 -2.05 -0.38 0.19 0.24 1.82 > 1198.094 > 304.4 > 2 5 10 $$$$