54705891 -OEChem-05042412363D 46 49 0 0 0 0 0 0 0999 V2000 1.5689 3.3134 1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -1.4457 1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 -0.2248 0.4961 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 0.8970 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 1.0499 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 0.6942 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 -0.3680 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 2.0804 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 2.1584 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3461 -1.4397 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 1.2445 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 0.2439 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 -1.6508 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 -2.4019 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4183 2.0233 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 0.6491 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 -0.9629 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 1.0327 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 -2.8241 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -3.5752 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 2.2067 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1303 0.8326 -1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3647 -1.3809 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 0.6148 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8334 -3.7864 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0569 1.6113 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4620 -0.5920 -1.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 -0.0118 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 1.6276 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 3.1424 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 -0.9181 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 -2.2478 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 2.4892 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 0.0575 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 -1.5883 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 1.9812 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0686 -2.9897 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -4.3235 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 4.0188 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4232 2.8115 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 0.3732 -2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9060 -2.3206 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 1.2301 -2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 -4.7000 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0553 1.7546 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 -0.9171 -2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 18 24 2 0 0 0 0 18 36 1 0 0 0 0 19 25 2 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 26 2 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 54705891 > 0.8 > 1 8 7 5 6 4 2 3 > 44 1 -0.53 10 0.12 11 0.03 12 -0.14 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 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.29 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 39 0.45 4 -0.12 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.08 6 0.28 7 0.62 8 0.08 9 -0.15 > 4 > 6 1 1 donor 1 2 acceptor 6 10 13 14 19 20 25 rings 6 11 15 16 21 22 26 rings 6 12 17 18 23 24 27 rings 6 3 4 5 7 8 9 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342BEE300000001 > 102.3328 > 30.448 > 105312 117 18261109626078336429 10693767 8 17700672013903751903 11991303 11 18040149613836073479 12616971 3 16588299484780531024 12643181 29 18339081485232182062 12714826 92 18338241582110925882 12788726 201 17914053092955365800 13135754 10 18115036328437974819 13140716 1 18192408952398604328 13149001 5 18341319080734269169 13540713 4 18268701895296563136 13690498 29 18193851546209117694 13726171 33 18268170793111385480 14251757 5 18410016507160977612 14790565 3 18123757456589789177 15163728 17 17607798405641651957 15420108 30 16409307572802276209 17492 54 18189039929176086869 19319366 153 17749945553502220522 20775438 99 17123904729926636375 21307412 95 18130799901848605566 21344244 181 18058148687939199751 21521239 73 17774138159836046101 21781051 124 18260834813165587867 22182313 1 18198051689232630176 22849339 104 18410581703340109983 22907989 373 18263361546261895237 23227448 37 17023195928199579725 23559900 14 18342175575366508840 23566358 2 18123469642467890816 23569914 2 14275394423649986262 3298306 158 18340199679223553023 340366 18 18187369822242204524 350125 39 18334582377913145841 3729539 64 18121497955756985990 404807 14 15048106726984954940 4058900 60 17972880255455867289 44062 13 18410016550321562686 460360 51 18338229483377996296 59755656 520 18270694073723315577 613672 6 17988651757760800262 70251023 43 17977386358548206723 7237137 82 18261401099533203086 7399639 24 17479443994989730488 9709674 26 18127676322226087793 > 538.93 10.99 3.87 1.63 9.12 2.79 0.57 -1.4 5.66 -4.52 -0.52 0.53 -0.25 1.35 > 1193.276 > 285.1 > 2 5 10 $$$$