24867508 -OEChem-04252413243D 48 51 0 1 0 0 0 0 0999 V2000 4.2886 -1.9740 1.3027 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 -1.6018 -0.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 0.5981 1.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 -0.7607 -0.0929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9945 0.6094 0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2896 1.1575 -1.1064 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1834 0.1585 -1.5742 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2867 -0.9755 1.2974 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5513 -1.7585 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 1.4322 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 -1.2807 -1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 0.4096 1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 2.5482 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 -0.7701 -1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 0.2723 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 2.5519 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 1.4115 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 -0.7149 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 1.4957 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 -0.6139 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 0.4872 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 -2.6820 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 0.4732 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 1.2524 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 0.4626 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 -1.2627 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 -1.8854 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -2.7483 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 2.2533 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7738 1.8661 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 -1.3006 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -2.0202 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 0.4717 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 0.6102 2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 2.8851 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 3.2775 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 -0.1268 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -0.4366 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -1.7828 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 3.5062 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 2.5010 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6885 -1.9814 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 -1.5775 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 2.3665 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6654 1.4293 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9503 -3.3834 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 -2.3194 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 -3.2062 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 42 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 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 21 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > 24867508 > 0.6 > 1 2 5 3 4 > 17 1 -0.68 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.28 3 -0.53 42 0.4 43 0.15 44 0.15 45 0.45 7 0.14 8 0.28 > 2.4 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 5 4 5 8 10 12 rings 6 15 17 18 19 20 21 rings 6 4 5 6 7 9 11 rings 6 6 7 13 15 16 17 rings > 22 > 3 > 2 > 0 > 0 > 0 > 1 > 9 > 017B72B400000001 > 85.446 > 40.739 > 11132069 177 18131062701917005525 11578080 2 17604415379776756773 11640471 11 12175322709287822872 11796584 16 16950269733293367915 12173636 292 9295282816490283833 12251169 10 18130222657874679364 12363563 72 17022618667409794741 12382932 28 18273215270522472549 12553582 1 18334020466777346685 12596599 1 18411709763805081795 12633257 1 18199751357914844923 12670546 177 11314317134976309585 12892183 10 18200865262199536776 13083527 12 18198053884398527813 13103583 49 18339078177331547378 13140716 1 18341889658607552512 13224815 77 18272930531169962077 13544653 18 17749383758841941544 13583140 156 18191845882570713148 13911987 19 14493622090260200830 14081887 123 18198903621707280691 14178342 30 18271254841611758331 14223421 5 18201155434337302588 14341114 328 18409166631990869056 14787075 74 18047467013403915782 15375462 189 18113628871274445630 16752209 62 12397391077055466855 16945 1 18127683834318950660 17349148 13 18272365370031277965 1813 80 17894921697663191909 18222031 100 18342172297541402511 18981168 100 11886849242202861177 19862831 5 10881674689581921876 200 152 16081089234516251404 20261772 1 17988639756741622766 20626108 58 17677043663562351247 20681677 274 18335689504259552938 20775530 9 15722740690952764330 20871999 31 10809635778683425531 21033648 29 17060339591512717051 21069387 34 17313383482767983659 21421861 104 18121239807443641451 21524375 3 10951764140684751845 21731516 1 17749392516386019556 21756936 100 16485541426062182072 23382010 3 9006766618633171316 23419403 2 15547063171071849181 23557571 272 17988094283395049061 23559900 14 18200048251861071573 24859131 72 18341322301848497140 25 1 10880000185012952388 2637199 183 10159703520618685473 2748010 2 17695631753501345492 3323516 105 11963399539372793653 392239 28 17770483541724361010 394222 165 17977119168321589877 474 4 12175625066247755661 49207404 50 17775284971363678306 5104073 3 18272371983742798539 5161694 15 12107785198692748235 633830 44 12031795789628209651 7064713 232 17918276424517754553 7097593 13 18410293631393391303 90316 7 18337954480780278941 > 435.14 8.26 2.56 1.53 3.51 0.15 0.01 -3.98 -4.15 0.7 -0.14 -0.9 -0.18 -0.21 > 944.242 > 237.4 > 2 5 10 $$$$