24791520 -OEChem-03282413583D 56 60 0 1 0 0 0 0 0999 V2000 7.9690 -1.6683 -0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2022 0.9444 -0.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -0.7643 0.2996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 1.6335 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 2.8823 0.1991 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 0.3534 -0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 -0.7343 1.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 0.5109 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 0.9881 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -0.1917 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 -0.1577 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 -1.2953 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 -1.8193 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2518 1.5334 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6386 -1.3300 -0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0910 -1.2600 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 -2.0604 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9855 -1.4803 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3111 0.1125 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 2.8052 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3012 -1.8120 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 -1.1577 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 3.5934 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0172 -0.2904 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 -0.5455 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0496 0.3115 1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2909 -0.1830 -1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2111 0.6620 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3320 0.4194 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 -0.1963 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 1.7965 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 1.4002 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 -0.6231 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 0.5406 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -0.9058 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 0.2603 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -1.7197 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -2.1010 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7307 -2.4405 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 -2.5012 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -1.7767 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 -1.7349 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6775 -3.1341 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 -0.4646 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2766 -0.6330 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0022 -2.3816 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 3.1305 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7556 -2.6303 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4408 -0.8838 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -0.6778 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6216 -1.4866 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 4.6566 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9563 0.5009 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3985 -0.3662 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0322 1.1313 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2450 0.7010 -1.2115 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 19 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 23 2 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 24791520 > 1.2 > 1 39 90 93 80 46 37 102 81 74 43 77 65 71 54 22 8 82 57 70 12 48 33 100 27 21 30 101 94 73 59 45 68 38 88 76 84 35 19 47 105 67 62 86 44 15 50 23 91 89 66 52 92 69 24 36 7 99 60 28 72 56 97 63 32 104 87 98 61 13 64 29 79 25 26 78 9 53 6 103 11 14 34 75 85 95 55 42 18 31 16 41 17 49 83 51 3 20 10 96 40 2 58 4 5 > 34 1 -0.56 11 0.27 12 0.27 13 0.45 14 -0.09 15 0.06 16 -0.33 18 0.28 19 0.57 2 -0.57 20 -0.15 21 0.28 22 -0.15 23 0.14 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 4 0.31 44 0.37 47 0.15 5 -0.71 50 0.27 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.49 7 0.03 8 0.26 > 8.2 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 5 1 15 17 18 21 rings 5 4 5 14 20 23 rings 5 7 16 22 24 25 rings 6 24 25 26 27 28 29 rings 6 3 8 9 10 11 12 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 017A49E000000001 > 51.6945 > 60.989 > 10 15 12967123922156457038 10050765 1 18194964277751589619 10209105 3 18196656194872799966 10554248 39 18338227292844650309 10580692 12 18411980282214893729 10674148 151 17821727230636149160 10930396 42 14764051325845149154 11211813 89 18260834800069851518 11297750 10 18335127675731407132 11315181 36 11025794302787850335 11719270 70 16917354735586462566 11828422 8 17831310754278507140 12107183 9 18343868818265906603 12592606 108 18342455958667327839 12857493 111 18341050735430917196 13533116 47 18271245019132744712 13673619 4 18187362112934124796 13914758 101 18060142024914929329 14117953 113 18201164278440571222 14216079 64 18411419480114353246 14347424 109 18201716284611366160 14461889 52 10879990276523407492 15131766 46 16054037026541970256 15183329 4 18413109459165796559 15301273 46 17167579393492683917 15419008 47 17894344471507874845 15475509 8 17385443228109936164 15685185 35 8285327527810395934 15728490 51 8358248242675584673 1577012 14 17988084508223693093 15840311 113 18260548983192883197 15849732 13 17060335210466830991 18335252 114 18411692206274252565 19301679 30 18198626524083590086 20105231 36 16950287299825588411 20567600 234 11096164149906985026 20832881 197 18335703862303412496 21130935 74 18270397325183809131 21365058 27 13334737929690031505 21585482 57 10375571694998605706 21774942 28 17488757683722754321 21781051 124 16225768519111945560 21781055 127 17346607323231669971 21792934 111 18342166766335681568 21814621 53 18264491852820995371 22224240 67 9943803378907711036 23559900 14 18338232798770891368 23569917 315 18336833104355454359 23569943 247 18188199914756232883 24180151 214 13045942369822511876 249057 25 17632308890530616769 249057 3 18412263943229867775 2838139 119 18272091617717202817 28498 318 18409449163455759206 3103668 31 18188486848520546501 335352 9 18410294722130695846 4073 2 18044940314398490834 4144715 1 17825958297418989651 437795 51 17167864136507595155 439807 62 17967250867727908570 4625314 4 8934733188054974369 5085150 59 16343701062729360591 5381727 24 18272089406151988807 5758199 1 7853570214438711510 58902169 19 18059285561550475229 59682541 35 10303805497628301431 59755656 215 18040431079636968559 6299153 45 18272098166951343217 6371380 46 18260267455895791123 6394761 36 18408324376193242663 6698420 124 18335146401898561651 9663363 56 18411697674353169550 9689198 14 15430039859188514247 9862260 156 18272368672074989225 > 560.16 26.3 2.68 1.17 12.5 2.33 0.01 -9.19 1.06 -5.5 -0.33 0.97 -0.29 -0.37 > 1214.578 > 305.6 > 2 5 10 $$$$