46948651 -OEChem-05102419083D 49 52 0 0 0 0 0 0 0999 V2000 -0.5613 -1.4401 -0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8256 -0.3059 0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 2.1696 -0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2385 -0.5044 0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 -0.1325 0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3214 0.7863 0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 0.4852 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 -0.5497 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7206 0.2884 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 -0.3341 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 0.8507 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 1.6890 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5165 0.6141 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3202 1.8659 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -1.8694 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 -0.2367 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8960 0.4144 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -2.3638 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 1.0283 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 1.1789 -2.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6838 -0.4367 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4796 -0.1110 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1474 -0.2628 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7487 -1.5026 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 0.8409 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3555 -0.8465 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1356 -1.5991 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8701 -0.4355 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9442 0.7190 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 2.5066 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 2.8165 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 -2.3984 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6989 -0.4962 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5269 0.6642 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 -3.3060 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 0.4705 -2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 2.1234 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 1.3919 -2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 -0.8482 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 -1.0086 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1479 -2.3996 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6154 1.8498 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4388 -0.9347 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9738 -1.8552 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1913 -0.1727 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6200 -2.5585 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7108 1.4233 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7317 1.1614 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0149 0.4988 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 5 40 1 0 0 0 0 6 25 1 0 0 0 0 6 28 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 46948651 > 0.8 > 1 10 13 24 26 21 3 18 16 22 7 9 19 14 23 11 2 15 27 5 25 20 12 6 17 4 8 > 37 1 -0.28 10 0.14 11 0.09 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.01 19 0.54 2 -0.36 20 0.14 21 -0.15 22 0.08 23 0.12 24 -0.15 25 0.16 26 0.28 27 -0.15 28 0.39 29 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 46 0.15 5 -0.55 6 -0.62 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 1 8 10 15 18 rings 6 6 23 24 25 27 28 rings 6 7 8 10 11 12 14 rings 6 9 13 16 17 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC612B00000001 > 101.2044 > 40.7 > 10 15 18272927254779893448 10050765 1 18054232020507575009 10299344 5 17894349986366577785 106641 1 18342170086297759824 11135926 11 18341604907146016511 11524674 6 17704072923965358647 11646440 116 17489591173127619304 11719270 70 18341895177661886895 11963148 33 18410288138015351047 12035758 1 17632287996025852520 12166972 35 17458065984252516908 12236239 1 18113900468644150460 12516196 113 17775569741366314785 12838862 33 18130775751458171279 13533116 47 16950557770921746912 13540713 4 17913493436946253516 14251764 46 17603586326866177457 15183329 4 16370721534826756585 15198563 99 14201665429909278558 15840311 113 18261396689852601772 15849732 13 18408321095270686788 15927050 60 17551794046093566684 18608769 82 18201717374894346327 19841028 212 17822846477813250658 20028762 73 17702944871768386407 20771845 171 18187660076522620806 21150785 3 13551471462211273155 21267235 1 18411138026828464472 21781051 124 18338815493122054198 21792934 111 18271799134175077016 21792961 116 18187354399177888853 22149856 69 18058748913549233563 22224240 67 17846776321419382423 22311459 1 18343584048816995981 22956985 138 17976539412783995254 23516275 137 17677625167801477283 23522609 53 18044687302176319445 23559900 14 16081661079352711388 23569917 315 18341621369645359638 249057 25 17822304456992804084 249057 3 16298109808798709714 3004659 81 17821726152483319760 3178227 256 18272654566652142624 335352 9 18271807955546746781 350125 39 18341613745502837252 4093350 32 16343714183580038751 4325135 7 18113901559117333837 465052 167 18261396684301560914 469060 322 18129399140935587736 5104073 3 18058454192387200819 5283156 175 17967814942007771424 58260988 647 15338020576267269780 59682541 35 18130503119170523890 59755656 215 18131077017127509815 6081469 158 15936405633045980886 > 563.37 23.47 1.79 1.19 18.87 0.22 -0.25 2.65 6.3 0.83 -0.29 -2.32 0.05 -0.69 > 1249.922 > 303.4 > 2 5 10 $$$$