4563260 -OEChem-04252422213D 38 41 0 0 0 0 0 0 0999 V2000 6.8691 3.7394 0.0100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 -0.9155 -0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0209 0.0829 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 -3.2797 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7564 1.5774 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 -0.9310 -0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 0.9219 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 -0.6671 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 -0.1458 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 0.6549 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -1.1406 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 -2.1332 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 0.0361 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 -1.7257 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 -1.4683 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 -2.1780 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 -2.4906 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -3.1364 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 2.2761 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6744 -0.0785 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.3054 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5821 2.4842 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5479 1.3701 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 1.0648 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 2.4488 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8829 2.3285 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6508 1.4751 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5454 -2.7702 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -0.1104 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9015 -2.2893 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 -2.9662 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 -4.1996 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 3.1104 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1653 -1.0485 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 1.4409 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9827 3.4920 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5550 0.9562 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 3.4272 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 16 2 0 0 0 0 5 23 2 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 29 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 22 2 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 26 2 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 M END > 4563260 > 0.8 > 1 14 16 11 9 12 7 3 10 17 5 8 13 6 15 2 4 > 38 1 -0.18 10 -0.15 11 0.09 12 0.05 13 0.05 14 -0.15 15 -0.15 16 0.71 17 -0.15 18 -0.15 19 -0.18 2 -0.28 20 -0.15 21 -0.15 22 -0.14 23 0.71 24 -0.15 25 -0.15 26 0.18 27 0.15 28 0.15 29 0.37 3 -0.23 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 -0.57 5 -0.57 6 -0.55 7 0.03 8 0.12 9 0.08 > 4 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 2 11 12 17 18 rings 6 13 20 21 24 25 26 rings 6 3 7 9 19 22 23 rings 6 7 8 9 10 14 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0045A13C00000001 > 72.85 > 40.625 > 10 15 18113904849215231065 10050765 1 18410575110972122158 10280341 67 18127679630116459976 10411042 1 17762055437907960370 10595046 47 18413103957724309535 10673678 19 18342461434855754662 10835480 77 18263640685235787237 10917259 128 14491015080129968365 11273773 38 18335425724786329580 11409948 8 18261404390796938067 12760667 363 8358253740328337545 12788726 201 17346321427826062193 12821665 9 18341045307451364271 12925494 130 18338232772959064953 13248334 5 18266458707810911698 13402501 40 18409448102794243036 13785724 45 17905603308032766194 13911987 19 17489871531803255031 14142895 15 18412260645712641605 14168556 18 18337113475419302163 14251764 75 18342185427240712377 14394314 77 18341620266086885793 14429114 114 18412260605972090401 14565420 104 18186799171539060986 14790565 3 18268150855956911441 14931854 50 17917160485036359848 15142526 21 18259984885670869122 15152005 290 18338797948554994852 15183329 4 18343303651972698177 15198563 99 17552634073225413822 15320467 1 18410573998269578932 15419008 145 18116420454853595432 15519825 34 16298963085862194065 15840311 113 18337678491188449045 16760501 71 18408606941986229197 17810953 82 18408044013850471076 17844677 252 18196659501606460803 18608769 82 18338801242705194987 19053607 189 18339632434646273152 19302320 297 18333731343097683552 19427546 62 18410012117778682658 19438510 23 18187081788908111114 19611394 137 17969517081187875107 20058555 10 18409729543342845037 20157964 124 18339924822622601154 20691028 202 18193837279045457812 20715895 44 18411699898724015136 21033648 144 18260541204579589079 21033648 29 18341040939216462248 21033650 10 14620527687841211315 21298829 104 18410294739390101932 21315764 268 18117556232657191303 21585482 111 18262236612317551780 23559900 14 18196371411964233887 23569914 2 17172321530898251941 23845131 108 18260268555413155058 245318 6 17751376185876625572 270888 7 18339078293733312200 2747138 104 17971490721423740459 2748736 6 18338788005336315928 2838139 119 18341046419610445390 3246875 12 18409168848452527899 335352 9 18411421688334205046 3411729 13 18408322185960440026 3472631 163 18343866606157393542 34797466 226 18059862710296459719 397830 11 18187941581648284187 4073 2 18186526530914536722 44249763 50 17416391276987678794 5104073 3 18114184103451763699 513532 50 18271257036493177870 54583773 228 18411132572805451117 59682541 35 18115040641180953497 59682541 52 17274836718612360244 6327066 14 18339923822417272460 636775 72 17908982451020437544 6697151 62 17249459822260653591 7288768 16 18041276668466711122 7808743 9 18338793545907308122 9849439 229 18261680371814131236 > 508.48 20.07 4.12 0.6 6.46 0.07 0 20.44 -0.16 -4.07 0 -0.06 0.02 0.02 > 1128.032 > 271.9 > 2 5 10 $$$$