7562607 -OEChem-05102422053D 40 43 0 1 0 0 0 0 0999 V2000 0.0050 2.4362 -1.4883 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 -1.4662 -0.4068 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1663 -0.5843 -0.0504 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 1.9368 -0.7997 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -0.0446 -0.7787 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3673 0.2906 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 0.8810 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 1.6675 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 -0.2518 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 0.9969 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 -2.3190 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 -1.8013 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 1.1533 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 1.4409 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8282 -3.6534 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 -3.1221 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 2.0085 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 2.2961 1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 -1.1908 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3706 1.3136 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 -4.0547 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 2.5799 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -0.8820 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 0.3689 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 0.0422 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 -1.9502 -2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 -1.0531 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 0.7117 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 1.2448 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 2.8445 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0891 -4.3706 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 -3.4230 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1348 2.2291 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 2.7423 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 -2.1701 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 2.2861 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 -5.0940 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 3.2460 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 -1.6179 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 0.6066 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 20 2 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M CHG 1 2 1 M END > 7562607 > 0.6 > 1 7 12 11 8 4 5 10 3 2 6 9 > 39 1 -0.57 10 0.12 11 0.21 12 0.21 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.21 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.37 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 0.15 4 -0.55 40 0.15 5 0.69 6 0.39 7 -0.14 8 0.63 9 0.18 > 3 > 7 1 1 acceptor 1 3 acceptor 1 4 donor 6 2 11 12 15 16 21 rings 6 3 4 6 8 9 10 rings 6 7 13 14 17 18 22 rings 6 9 10 19 20 23 24 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 0073656F00000001 > 79.7761 > 35.554 > 10090160 65 18268710516166298665 10382601 240 17833841473525190817 11552529 35 18269831072817132194 11578080 2 17486205918575260457 121448 382 18131351886966777945 12160290 23 18196396868730438311 12633257 1 18264195942818060602 12643181 29 18269005202800302062 12788726 201 18269273637391027759 13004483 165 18052536861620493331 13134695 92 17404860844497193039 13135754 10 17752519621892506714 13140716 1 18335135423587703272 13540713 5 18115310119791980956 13631057 29 18050286170234943940 14178342 30 18336255860238012912 14787075 74 18202557389652837481 15309172 13 18263927635604651685 15420108 30 17981877546009663701 15842332 3 17970642985147182500 17138139 8 17841394221208253623 19141452 34 18409161087620417758 19591789 44 17832420895933736110 20197701 30 18339074883450105977 20587220 46 13200250340215147939 20739085 24 17902248714539328140 20775438 99 16038536279049276215 21033648 29 18266160765322810112 21033650 10 17202222745425913184 21524375 3 18270398270313698689 21731228 192 18267596727523574273 23184049 59 18262242097079828884 23419403 2 16249610488072791069 23558518 356 17971759019424286568 23559900 14 18048862289486201332 23569917 315 18269552754679087271 23598288 3 18198350747678661822 23728640 28 18412545431149385779 25147074 1 18115313413905283532 283562 15 17471307613007293556 404807 14 14685567971005615558 4258327 124 17968666037133287348 4340502 62 18194140525422057681 474 4 18125443008172930921 5104073 3 18334569188195642184 5486654 36 18114464556510762842 58807428 26 18267593394618448481 59755656 520 18341329985613561700 6992083 37 18334298673231502940 9981440 41 17489304166143275726 > 473.1 8.12 4.31 1.36 9.18 4.39 -0.11 -4.28 -2.14 -4.91 -0.18 -0.69 -0.14 -1.46 > 1056.64 > 248 > 2 5 10 $$$$