44416604 -OEChem-04252403143D 53 57 0 0 0 0 0 0 0999 V2000 -7.2374 -2.2893 -2.1569 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1786 -1.6732 0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 -1.8212 1.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 0.2204 -0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 2.4143 -0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4742 0.6590 0.0832 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 0.2088 -0.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 0.7923 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 2.1620 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 1.2293 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 0.9676 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 0.2457 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1669 1.1483 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6531 3.0543 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 2.5280 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 1.8612 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -0.1788 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 0.4619 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 1.6084 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 -0.4317 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8937 -0.6769 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3647 -0.8808 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5739 -0.8799 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0438 -0.8838 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0546 -1.5955 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0556 -0.3340 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7433 -2.0904 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7235 0.3201 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4356 -1.7634 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4366 -0.5018 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1266 -1.2165 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1226 -2.0930 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1027 0.3177 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8022 -0.8889 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 -0.7735 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 -0.8286 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 4.1278 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7919 3.2177 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 2.7593 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 -0.8879 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 2.3134 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -1.3378 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2032 1.3696 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4175 0.8952 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5333 0.2205 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2323 -3.0399 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2288 1.2854 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9882 -2.3178 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9746 -0.0772 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2018 -1.3474 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6674 -3.0323 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6340 1.2554 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8764 -0.8907 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 21 2 0 0 0 0 3 23 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 32 1 0 0 0 0 27 46 1 0 0 0 0 28 33 2 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 34 2 0 0 0 0 32 51 1 0 0 0 0 33 34 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 44416604 > 1 > 1 6 12 2 5 11 7 8 9 3 4 10 > 53 1 -0.18 10 0.13 11 0.05 12 -0.15 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.09 23 0.54 24 0.09 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 -0.55 8 -0.15 9 0.23 > 7 > 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 1 7 donor 3 4 5 10 cation 5 4 5 8 9 10 rings 6 11 16 17 18 19 20 rings 6 22 25 26 29 30 31 rings 6 24 27 28 32 33 34 rings 6 8 9 12 13 14 15 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 02A5BE5C00000001 > 105.8598 > 55.93 > 10 15 12895358789784814357 10100884 174 18411417332108855699 10162869 55 17385727994091618966 10190206 1 15430028830509102885 10411042 1 18410292527978160741 10533779 47 15769782308896050622 10580692 12 18410575098788073784 10930396 42 14979958069610875771 11061554 47 10809338971317891414 11135609 99 18336267932906006182 11211813 128 18343022173133244230 11386260 185 16008756839912609564 11456790 92 16415760838087993417 11463208 3 18270685256731437638 11607047 74 18190745435242395692 11828042 206 17894906330888120029 12013929 94 18411984646834946774 12498461 61 18202280303626684599 12539745 222 17917996049317040073 12741549 16 17131835369753921121 13248334 5 17976822309521825781 13530399 1 11959431432944295226 13740195 50 11383824996521255629 13947934 56 18334857191058892773 13974486 27 17197437542237318535 14344974 52 12540705846161519039 15064986 266 17676490541085336861 15065858 18 18412821361972079156 15145343 6 17561360678788592208 15198563 99 16588296164528518229 15247644 1 18409169921889280195 15399244 38 18412828001739207959 15461852 350 18334859390303142196 155225 1 9367348132721037187 16067689 302 18271528585859314190 16728433 110 18410854391562916312 16728433 281 14346893298778822327 1818759 1 18408323289239637946 18335252 98 18272654520140861606 18603816 31 17560230440917535063 19302320 297 12751232619562479578 20105231 36 18059580153600154118 2026 5 18337390435747464182 21102433 48 18202561796253068719 21130935 74 18198060279889824050 21267235 1 18407761430234400448 21362267 20 18202560700467235390 21792961 116 18261107470838534789 21895431 317 18260823749562760938 232437 2 18412827984442241538 23522609 53 18124909930446079873 23524908 199 11746927665471378368 23576562 1 13263262041896335099 23729398 52 18265338502366299152 306946 40 14333134027843633115 335352 9 18040439897879846050 335507 130 18201719552753963308 3711267 37 9222947122861374086 3986486 107 14273450375359539735 3991529 128 12175621810736658402 4339292 15 18410007732415834061 44389302 135 18060701659223144590 4461854 278 18202566189435075654 44802255 64 14634586078157991459 4760202 170 12757444873339715846 54039377 194 18409448085350233789 57303763 39 17846213436470804334 57527295 17 16443896159754595125 5758199 1 8574443019802051461 5937810 71 13190329137929421823 59521270 166 17967810523609751487 6081469 158 17240763995058982388 636775 8 18334579040080231755 6691757 9 15913035513756877021 67123 10 18408887326737409992 9962374 69 18411415146355045532 > 669.91 42.18 2.64 0.99 28.22 0.83 -0.19 -33.58 1.52 -1.5 -0.52 -1.96 -0.44 -2.01 > 1488.14 > 355.8 > 2 5 10 $$$$