44416455 -OEChem-05032421273D 50 54 0 1 0 0 0 0 0999 V2000 7.4672 -0.9385 2.4838 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.5385 -0.4416 -0.2682 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1619 -2.2392 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1348 -1.7695 0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5793 0.0618 0.2936 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -0.0459 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 2.1537 0.2341 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 0.3736 -0.3161 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3893 -1.5495 0.2185 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2932 -0.8236 -0.7343 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0412 -2.2922 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9165 -1.2874 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3057 0.6343 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 -0.1897 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 0.4381 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1735 2.0172 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 1.8132 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9121 2.6257 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 1.0164 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 0.8514 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 1.8708 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 -0.3271 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 0.5329 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 1.7116 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 -0.4864 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5427 -0.7294 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0016 -0.6116 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 -0.6942 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4201 -0.4143 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3023 -0.5793 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7797 -0.2994 -1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7209 -0.3819 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7740 -1.7502 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9118 -0.1226 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4342 -2.5984 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8474 -2.9737 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3492 0.7163 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2119 -1.2613 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0540 2.6452 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 3.7011 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 -1.0176 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 2.7962 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 -1.1346 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 2.5137 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -1.4250 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2715 1.1632 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 -0.3539 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0485 -0.6416 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1059 -0.1472 -2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7795 -0.2928 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 10 1 0 0 0 0 3 12 2 0 0 0 0 4 26 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 37 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 41 1 0 0 0 0 7 17 1 0 0 0 0 7 19 2 0 0 0 0 8 23 1 0 0 0 0 8 26 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 11 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 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 30 32 1 0 0 0 0 30 48 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > 44416455 > 1 > 1 5 9 19 10 6 7 4 14 13 16 12 3 18 15 11 2 17 8 > 50 1 -0.18 10 0.13 11 -0.2 12 0.63 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 0.23 18 -0.15 19 0.13 2 -0.23 20 0.05 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.54 27 0.09 28 0.18 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.1 34 0.1 35 0.1 36 0.1 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.27 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 6 0.03 7 -0.57 8 -0.55 9 -0.1 > 7.6 > 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 8 donor 3 6 7 19 cation 5 6 7 15 17 19 rings 6 13 14 15 16 17 18 rings 6 20 21 22 23 24 25 rings 6 27 28 29 30 31 32 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 14 > 02A5BDC700000001 > 90.6432 > 50.854 > 10 15 11600009851719269975 10162869 55 17603870014394552420 10299344 5 18113904832436424560 10533779 47 15626235589426796318 10677351 14 18259706704849736844 11135609 99 18338800125691769119 11211813 128 17988926660646764006 11409948 35 11675142759034018184 11828042 206 17894906343852143157 12013929 94 18343305873097978566 12089408 11 18260270716440301344 12539745 222 17418381268754163825 12741549 16 16845856798275137017 13165054 146 17823409415752448533 13530399 1 11167647812161725298 13692114 37 18336540603764750098 14068700 675 18335144180742034508 14202775 3 18201164252918960054 14251764 18 17968100798726674464 14251920 17 18342176714049969220 14344974 52 13479141224551468439 14428016 86 8790891786906035045 15064986 266 17821737144043413489 15183329 4 18040723541725558856 15198563 99 14635144565625114022 15247644 1 17489871553331411927 15419008 47 17489299743103123448 15461852 350 18409170995498364948 15510794 2 17346885520409335333 155225 1 8286208245440512711 15690457 1 18412261744164043894 15979999 66 17749108902590092772 16120349 18 17458349663422818660 1818759 1 18343868827014246495 18603816 31 17417521528408751119 18681886 176 18410009944698797936 20105231 36 17632865201060489494 21102433 48 18187076231996767074 21130935 74 18128538163670669778 21267235 1 18413111671227038709 21927370 108 16988850466809644945 232437 2 18411982459652387118 23389318 12 17894917338914685284 23524908 199 13045931384023304992 23569943 247 17694235370320654722 23576562 1 14491051509336086335 3178227 256 15841551881952035932 335352 9 18187087269418235854 335507 130 17988640805304162092 3383291 50 18341895212185330891 397830 11 17346020291174482402 4339292 15 18272928337317393429 44802255 64 14201393911705061003 4760202 170 14418138456507522638 54039377 194 18410856594933581679 59521270 166 18260827074045918853 59682541 35 17346596382846932534 6081469 158 16950278511984766951 636775 8 18336271223637139499 67123 10 18411983568334016308 9953998 17 15554444124615897343 9962374 69 18339920514780797093 > 621.48 37.3 2.13 1.17 5.73 0.57 -0.21 -23.24 4.78 4.49 -0.05 -3.16 -0.31 -1.89 > 1369.364 > 335.3 > 2 5 10 $$$$