60564505 -OEChem-04252411423D 48 51 0 0 0 0 0 0 0999 V2000 -0.2182 -2.8334 -0.2100 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1321 -0.5577 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 1.5808 -0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5812 -0.4969 0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 -0.7609 -0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 -0.3625 -0.1274 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2478 1.1306 -0.1758 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.1497 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -0.2321 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 1.6853 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 0.6099 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5141 -1.1370 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9087 1.6790 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 3.1128 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 -0.5889 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9951 0.7936 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 0.5328 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 -2.6137 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4218 -0.5649 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 -1.1456 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 -1.1453 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4933 -1.2618 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 0.6968 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9725 0.5648 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -2.5080 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7686 -0.6970 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9011 1.2618 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4345 0.5883 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6046 1.5196 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0816 2.7501 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 3.7641 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 3.3319 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 3.3837 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6678 -1.2433 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0062 1.1900 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7552 -3.0823 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -2.8892 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8177 -3.0257 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 -1.5512 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 -2.2388 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8074 1.2575 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 -3.3202 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5472 -1.2941 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 2.2455 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3140 2.0528 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7356 1.7325 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4276 2.4536 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5170 1.0542 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 17 2 0 0 0 0 4 28 2 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 5 39 1 0 0 0 0 6 20 1 0 0 0 0 6 21 2 0 0 0 0 7 24 1 0 0 0 0 7 28 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 25 2 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 27 2 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 60564505 > 0.8 > 1 27 41 26 32 39 23 2 43 42 17 34 19 31 16 4 44 36 40 9 38 18 6 37 24 12 25 33 3 29 28 14 15 21 8 20 13 45 11 22 35 5 7 10 30 > 38 1 -0.08 10 -0.18 11 0.05 12 -0.14 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 0.71 18 0.14 19 0.05 2 -0.28 20 0.17 21 0.44 22 -0.15 23 -0.15 24 0.12 25 -0.11 26 -0.15 27 -0.15 28 0.57 29 0.06 3 -0.57 30 0.15 34 0.15 35 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 5 -0.49 6 -0.57 7 -0.55 9 0.14 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 6 20 21 25 rings 5 2 8 9 10 11 rings 6 19 22 23 24 26 27 rings 6 8 9 12 13 15 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 039C241900000001 > 66.4998 > 45.775 > 10 15 18114181930672558283 10165383 225 18413387632061444025 10299344 5 11746935382667375709 11374522 175 18127414441086231510 11408170 108 16558196987143604510 14117953 113 18131358488690338606 14118638 360 15410626839329094679 14251764 18 18410571812140826614 14257110 125 18411699890207783901 14856354 85 15140963962948090883 14933364 13 18334012804645400220 15183329 4 18273217491326337906 15247644 1 14490189406109796048 15289351 153 18268986497394307481 15301273 46 17385722478720906951 15461852 350 17632293523380003799 1577012 14 18271519879200358614 15840311 113 18113903775384093868 15849732 13 18113900467863325100 16087824 20 18411700981193358812 16758388 162 18335411349371722608 18335252 114 18412535505522058861 18608769 82 18410012161323688107 19315958 150 18412826906948561310 19611394 137 17968954110160251497 20281389 69 18333729117518069028 20721686 124 17917433094678664478 20812841 46 18334013852348687618 21033648 29 18268981149848833392 21095086 128 14418129600384749080 21403212 168 18411980247765530055 21585482 111 18265333899068381437 21591340 7 18342735231021745023 21774942 28 17345766187418188105 21792934 111 18201993332077889344 21792938 169 17844799309656712439 22224240 67 18187364333833064899 23559900 14 18271237339968239104 24771293 8 18335704919746809725 249057 3 18411981386416867964 25223398 141 16485834999291813839 2838139 119 18413100672047772829 3004659 81 18334011697482925554 335352 9 18411699902691824556 4073 2 17969504978170721930 4197921 191 18334017185903010524 437795 83 18338785708304903637 4408954 64 15072319395090363779 45266715 3 12895081716897129212 45377200 153 14346091801661581520 5385378 56 18335983073553452147 59755656 520 18334850645581266847 6201320 215 15912216291520154355 99344 41 18343019999737705631 9953998 17 17967255304660857315 > 568.1 28.98 2.63 0.69 26.3 0.48 -0.01 -9.6 3.74 -2.34 -0.07 0.43 0 0.43 > 1238.698 > 312.7 > 2 5 10 $$$$