94161 -OEChem-10101914483D 47 49 0 1 0 0 0 0 0999 V2000 0.0677 0.5616 -1.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 0.7041 0.3108 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 1.0863 0.5957 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4447 0.2618 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 0.9354 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 1.3640 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7749 1.1215 -1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 0.7361 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 0.3401 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 2.6059 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -1.2535 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 0.6363 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -1.6918 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 0.5945 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 -2.0900 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 0.9932 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 -3.0636 1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 0.9336 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -3.4618 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6945 1.3323 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -3.9485 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 1.3024 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.9134 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 0.0218 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 1.7962 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 2.4351 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 1.2657 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0171 0.8120 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 2.1861 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 1.4474 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 -0.1547 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 0.4982 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4316 -0.7329 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 2.9410 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 3.1788 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 2.9718 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 1.4365 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -1.0465 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 0.2955 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -1.7383 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 1.0058 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 -3.4438 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7716 0.9063 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -4.1515 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0637 1.6144 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 -5.0168 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.5643 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 94161 > 0.8 > 1 4 2 5 3 > 29 1 -0.68 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 3 0.27 37 0.4 38 0.15 39 0.15 4 0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.27 6 0.27 > 5.2 > 6 1 1 acceptor 1 1 donor 1 2 cation 6 11 13 15 17 19 21 rings 6 12 14 16 18 20 22 rings 6 2 5 6 7 8 9 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00016FD100000001 > 86.0671 > 30.446 > 10162869 55 7997693135001118823 10764073 3 14999621605673960850 10906281 52 17917156117044239288 11578080 2 16195361743767625619 116883 192 17695059298690300198 121448 382 18269541883831049831 12553582 1 17330280468358394851 12592029 89 18040429966992376369 12788726 201 17758681435520537674 12969540 114 18335690680643183812 13052359 8 18263360459319132051 13083527 12 17975389357653162059 13140716 1 18410576145552273507 13149001 5 18126842930914172896 133893 2 17899708851205264248 13583140 156 16733265767206584684 13681431 1 17689427187958382718 13911987 19 18334296500094563885 14178342 30 18338253604278301537 14223421 5 18121502358457010833 14468879 13 16410941816547792424 14787075 74 17915168234037703089 14863182 85 18262821604601492791 15309172 13 18407758140241933384 15852999 172 18261688007543491578 16752209 62 18118677949092262386 16945 1 18060136492438129596 17138139 8 17767930433255676919 17980427 23 15936414442229633855 18186145 218 18201999928108756644 18915476 22 18118387454984475693 18981168 100 11093868361122442289 20028762 73 17984991642245087127 20197701 30 18335973216597778286 204376 136 18408040727641359081 20567600 347 18409730647186057987 20645477 70 18193829350434647965 21033648 29 18264186124128150668 21304253 335 13046488780420345653 21421861 104 17978520736793981153 21524375 3 18411979144116872242 22224240 67 18411421747967680169 229495 10 16733800061432982620 22956985 138 17897160213149065827 23227448 37 17972883837116026076 23419403 2 17196628490102979438 23557571 272 17983576600918354072 23559900 14 17833817288516900009 23598288 3 17976829997459135286 2748010 2 18265359294091001642 3380486 145 16687088709807202614 3383291 50 18268431240313733146 34934 24 18059581218330264521 3759504 43 18335420218204758260 404807 78 17609465545154956399 427121 178 18339656576129143347 4340502 62 18409175394393857753 458136 41 18338246955067436259 474229 33 18335421309237292595 5845 1 9493284991891137926 59755656 520 18411698811817603956 633830 44 18060423499343630717 6669772 16 18410014308702399974 70251023 43 17910957933642798199 7364860 26 18053947246996033035 7495541 125 11887374955064639261 81228 2 17977375367584003474 81539 233 18262512602809980623 9971528 1 11241974788975574165 > 441.9 7.1 3.64 1.53 1.09 5.29 -0.06 -6.08 -0.15 -0.2 0.51 0.07 0.05 0.29 > 948.568 > 242.8 > 2 5 10 $$$$