9866186 -OEChem-04252409013D 54 58 0 0 0 0 0 0 0999 V2000 -1.3628 1.3194 -2.7247 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 2.6499 0.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5187 -1.0990 1.5032 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2610 -1.5093 -0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 -0.1303 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -2.5830 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 -0.7628 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2699 -1.2053 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 -1.5708 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 0.2451 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -0.1987 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 -2.1621 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 -2.6023 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2029 -0.7827 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 0.8449 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 2.1945 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 0.3973 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 1.2969 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 3.0940 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0483 2.6452 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 0.8316 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 0.8013 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2589 0.4029 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 0.3449 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 -0.0534 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1877 -0.0824 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5563 -0.5595 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4518 -0.6358 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8187 -1.1304 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -3.5814 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1037 -0.4688 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -1.2253 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 -1.6055 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 -1.9179 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 1.2409 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 0.2735 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -0.4888 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 0.7691 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 -2.8850 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3237 -2.1647 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 -2.9218 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 -3.3328 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -1.4781 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6233 0.2097 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -0.6349 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 4.1472 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 3.3597 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6702 3.6072 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 0.4137 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 0.3241 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0669 -0.3948 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8565 -0.8616 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2249 -0.3270 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4383 -1.4198 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 29 1 0 0 0 0 3 54 1 0 0 0 0 4 29 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 M END > 9866186 > 0.8 > 2 5 7 3 8 1 4 6 > 28 1 -0.18 15 -0.14 16 0.08 17 -0.15 19 -0.15 2 -0.53 20 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 0.03 27 -0.18 28 -0.14 29 0.71 3 -0.65 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.45 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 > 5.2 > 10 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 29 anion 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 6 5 6 7 9 10 12 rings 6 5 6 8 9 11 13 rings 6 5 7 8 10 11 14 rings 6 6 7 8 12 13 14 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 00968BCA00000002 > 98.8016 > 63.274 > 10 15 13973964324876780299 10316853 100 18409449206326850154 10580692 12 18412829067517961273 11211813 74 9655312415107966035 117089 54 18054236431851581838 11828532 37 16009325300040006369 11991303 11 17756714031277837613 12236239 1 17489871570326098393 12422481 6 17060060281136415085 125118 31 10735891564675633491 12516196 113 18413670192720765040 12553582 1 18201712908887949140 12616971 3 17775559867046668813 12778500 126 14261351341308343126 13224815 77 18056469557647369924 13533116 47 18272934964009014305 13617811 41 16153422861770441983 13673619 4 18260266348247727453 13685833 64 18410855464787119603 13782708 43 18187359922690486447 14216079 64 18334574647183282191 14294032 229 15575818506337966261 14347424 109 18131632309565842025 15183329 4 15719389521503555403 15352257 5 18259987102491132995 15483637 11 18051130599118132519 1577012 14 12757138079614625319 16994733 274 9295020051024286463 17134984 74 17458346329847961970 17492 89 18051412864874825166 17980427 23 13038606480139982281 1813 80 18131356272038982828 18222031 100 18272933800067472048 19301679 30 18059018263411267435 1979834 28 17275107197750470238 20028762 73 18131633391634324287 20505436 4 17200794685763818396 21049683 271 18334580170263916116 21150785 3 13912324603796736555 21267235 1 18343868796996662092 21344244 78 17775559849482029264 21756936 100 12748941267758741202 21781051 124 16226055517991501523 21792934 111 15267074610350203923 2303208 19 18040149639668673861 23522609 53 18118435919364847349 23559900 14 17023190469581106581 2838139 119 10159697950415419899 3004659 81 18187086131251856918 312425 54 15841541977182958807 3472631 163 11891340850028456995 34797466 226 16950567730824604597 3737641 26 17487622918966216710 404807 78 17458924728651326866 4073 2 18121781892213622379 437815 12 18334297570094794705 439807 62 17894910707126912755 4461854 278 17846778520833646150 46194498 28 17822291318413220884 465052 167 18273498957359718870 5104073 3 18130781214245648584 5372103 7 16444773742554284148 54039377 194 18341055112782950270 57724786 102 11743537896286197442 7970288 3 18269553849674006526 8863177 126 18261958560956620851 9831232 110 18113616798807574919 9962374 69 18269264820218502679 > 581.07 19.18 2.74 1.57 36.48 0.92 0.71 -16.09 -2.67 -2.87 -0.35 0.13 0.09 1.05 > 1285.63 > 312.8 > 2 5 10 $$$$