3162043 -OEChem-05072401353D 38 41 0 0 0 0 0 0 0999 V2000 1.3553 -2.6110 -0.2416 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 1.3818 -2.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 0.0846 0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 -0.0263 -1.7031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 0.7477 0.8666 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 0.2060 0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 2.0925 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 1.2038 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 1.5805 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 -0.5268 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 -0.1217 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 0.8599 -1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 3.4670 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.4450 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 -1.4043 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 -0.6109 1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 4.3313 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 3.8204 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 -1.8849 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4622 -1.4883 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -0.4732 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 -1.9341 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 -2.8201 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 -4.1443 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 -4.1745 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -0.3056 -2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 3.8769 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 2.1442 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -0.3752 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4932 -1.7155 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0898 -0.3128 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 5.4023 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 4.4950 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6925 -2.5674 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9905 -1.8631 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 -2.5692 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 -5.0298 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 -5.0398 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 12 2 0 0 0 0 3 21 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > 3162043 > 0.8 > 1 24 16 18 19 25 4 20 22 13 14 8 11 21 2 23 3 17 12 9 7 6 10 15 5 > 38 1 -0.08 10 0.12 11 0.18 12 0.63 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.71 22 -0.05 23 -0.15 24 -0.15 25 -0.11 26 0.37 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.55 5 -0.63 6 -0.55 7 0.09 8 0.36 9 0.12 > 4 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 1 22 23 24 25 rings 6 10 11 15 16 19 20 rings 6 4 5 8 10 11 12 rings 6 7 9 13 14 17 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 00303FBB00000001 > 76.5946 > 45.703 > 10064457 181 17547015585670354705 10670039 82 9720799387245203530 107951 10 16468126939245460814 1100329 8 18052815038504932136 11370993 70 17834958946669359945 114674 6 18260268593867049987 11513181 2 17482002541605411214 11582403 64 15950400324297690773 12107183 9 18198640847799113745 12156800 1 15017759029268978947 12553582 1 18340771451171623374 13140716 1 18124314075950631522 13533116 47 18337683031000685339 13785724 45 18127430972609823831 138480 1 18411699880974608978 13911987 19 18336259146210319724 14251757 5 17117778946932458694 14659021 117 17472960823719389826 14844126 61 17615969907171053210 14863182 85 17901683870441668357 14866123 147 17619066132104410297 15422964 175 18410849924184609104 17138139 8 16693555990426731111 17974551 9 18199767863949151561 19930381 70 18410855490293419835 20028762 73 17985263234248504374 20101258 96 18125444107610822474 20645477 70 18191289671536854861 20775530 9 18189060793547598610 21133410 38 17622747709653012099 21197605 99 17615134716552983123 21285901 2 17604977269394806343 21421861 104 18056787457956797323 21796203 349 18265357099848023914 23559900 14 18410566319157476753 23728640 28 17114941094224406666 23845131 108 17333079231903785177 3383291 50 17113814094816875667 3421961 26 18411140255251749177 3737641 26 18269567056909028998 445580 42 17469884381389112258 463206 1 18408046208009813563 5309563 4 18411699842204228938 59755656 520 17693659625126863168 613672 6 18194381330414600986 6443956 14 18408889516543048473 6669772 16 18124885809761325364 7097593 13 18200889408722141121 86090 222 17604730978696051691 9709674 26 17406264435646375030 > 491.66 8.07 5.84 1.37 5.64 0.94 0.46 -7.92 -1.91 -7.46 -0.39 1.61 0.15 1.01 > 1082.939 > 263.8 > 2 5 10 $$$$