44416626 -OEChem-04242403273D 53 57 0 0 0 0 0 0 0999 V2000 -8.1251 2.0625 0.9274 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3219 0.6152 -2.5284 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 1.1845 -0.8526 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8738 1.8420 -0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 0.9995 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -0.7516 1.0587 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 -0.8837 0.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1829 0.2131 0.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 0.1307 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 0.4281 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -0.9543 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 1.0873 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 0.1986 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 -0.8958 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0327 -2.0451 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 -1.9987 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 0.3316 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 0.9688 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 2.4805 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 2.3621 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9196 3.1177 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 0.1196 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5768 -0.1732 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 0.6736 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5418 -0.3853 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5502 0.6490 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9545 -1.3084 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4079 -0.4873 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6376 -1.2931 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9013 0.3362 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3056 -1.6209 -1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3698 -1.4970 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5998 -2.3027 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2791 -0.7988 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4657 -2.4047 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 1.8946 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 1.0823 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 -2.9066 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0238 -2.8426 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 -0.7556 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 3.0991 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8668 -1.7096 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 2.9287 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 4.2026 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.7958 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2097 -1.9570 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9752 -1.2250 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6723 0.9664 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5999 -2.5038 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0522 -1.5903 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6755 -3.0086 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3310 -1.0424 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2148 -3.1906 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 3 22 2 0 0 0 0 4 24 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 36 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 42 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 8 45 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 47 1 0 0 0 0 30 34 1 0 0 0 0 30 48 1 0 0 0 0 31 34 2 0 0 0 0 31 49 1 0 0 0 0 32 35 1 0 0 0 0 32 50 1 0 0 0 0 33 35 2 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 M END > 44416626 > 1 > 1 98 90 4 122 73 52 125 28 82 58 110 5 89 134 56 102 119 116 23 9 21 29 95 100 107 106 3 63 80 114 135 126 68 17 46 42 117 30 84 7 109 108 55 8 66 64 133 2 118 121 54 103 124 129 24 32 87 115 86 33 128 120 11 57 136 83 93 111 112 6 67 16 76 85 94 79 131 69 104 105 12 15 72 70 99 77 40 92 39 13 81 91 35 96 132 74 48 47 113 44 88 123 25 34 60 18 97 37 127 19 59 43 78 31 65 49 38 130 62 14 71 27 61 41 75 26 50 45 53 10 51 36 101 22 20 > 53 1 -0.18 10 0.13 11 0.23 12 0.05 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.54 23 0.09 24 0.54 25 0.09 26 0.18 27 -0.15 28 0.18 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.55 8 -0.55 9 -0.15 > 7 > 11 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 1 8 donor 3 5 6 10 cation 5 5 6 9 10 11 rings 6 12 17 18 19 20 21 rings 6 23 26 27 30 31 34 rings 6 25 28 29 32 33 35 rings 6 9 11 13 14 15 16 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02A5BE7200000001 > 108.8221 > 55.93 > 10 15 14562521891608942457 10055352 69 12396306971163982735 106641 1 9295288344176035763 10917259 69 18198908011845307505 10930396 42 13542460956185265331 11408170 108 17131841919895356878 12089408 11 17917993897427433337 12098696 120 15719392854071155998 12592606 108 18341893000128837178 12741549 16 15123791782383201923 12758862 11 18335983163847862929 13150687 139 18261388979668841459 14117953 113 18342744014024435942 14150022 121 10881667006751548071 14202775 3 18341332297235375759 14216079 64 18342458128405923178 14400156 188 12894257032728992500 14617042 71 10737287931199278502 15065858 18 17632854214032706440 15131766 46 16555912424829307712 15247644 1 16774080673906239014 15347591 1 18120094141363956019 15392192 104 14056716855775726001 15728490 51 8142080958272992233 15773216 30 16371558194910062930 16664035 7 12967130510552498635 18393751 57 11095884852843008624 20105231 36 17916584376025973135 20501277 279 9439405730958948054 21362267 313 9078575697241763452 21792938 131 18114454562797449922 21792961 116 18273218608556158835 21795232 338 12901843748041892289 21895431 317 18060416876884200534 21987483 16 12535357787608737164 232437 2 18342738516276042031 23559900 14 18263641934617680952 23569917 315 18189339130063914987 23576562 1 17096376209587765695 249057 3 18187364367422533509 3092352 35 17988924493159980447 3103668 31 18040989584236975196 335352 9 18334295378880505120 3552219 110 12829480433351214455 4149490 64 15625647445084452463 4173938 188 9871459933828313901 42767 2 18410858767506207310 4353968 344 18272087159356689177 437795 160 15769776849343738115 439807 62 18186803561675904634 474113 269 18059859450511090650 5028188 123 13551483574266981171 5470011 282 17604159198848173998 57303763 176 18199472065293736793 5758199 1 7853854984193577216 58083652 198 18342749546158630640 58902169 19 18058723736815337717 59682541 35 10231753400968930189 6081469 158 18113334206912111708 6201320 215 17346041048783833345 9663363 56 18413387641031206328 9937071 3 16200436866118964462 > 692.36 40.73 2.55 1.31 12.44 0.73 0.54 -15.5 15.54 -2.97 -0.52 -1.1 -0.36 -1.44 > 1527.696 > 370.8 > 2 5 10 $$$$