56338423 -OEChem-04252404513D 52 54 0 0 0 0 0 0 0999 V2000 -0.9915 0.2311 0.0829 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 0.7761 0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 3.7063 -0.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -1.0606 1.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 -0.8685 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2374 1.5078 -0.1317 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -1.8940 -1.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8071 -1.0482 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4207 -2.1308 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5723 -1.3759 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8032 -2.2947 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5760 -0.1293 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9586 -0.2931 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6213 -3.1302 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 0.3127 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 2.1908 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 1.9405 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0506 -1.5507 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 2.6867 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 1.2426 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 2.0067 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 1.9004 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 1.5328 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 1.4264 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 2.5070 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -0.0810 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9689 -1.0498 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4406 -2.9126 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8234 -4.1484 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2864 -3.1385 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1421 0.6985 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8806 -1.7065 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5457 0.4219 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2630 -3.8536 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0191 -2.6345 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -3.6941 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3014 -2.1967 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4506 -1.9995 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5568 -0.5883 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 3.7697 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 2.2291 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 2.0448 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 1.3914 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 1.2375 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4032 0.5149 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1303 -0.6964 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9070 -3.1600 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2089 -2.5016 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0856 -1.8064 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 -3.9209 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0459 -4.5658 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5861 -4.9169 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 25 2 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 15 2 0 0 0 0 6 25 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 56338423 > 1 > 1 60 77 96 54 91 37 39 85 75 30 76 61 56 81 14 62 21 40 87 86 80 12 63 79 38 67 71 88 69 23 57 49 59 55 45 65 78 89 46 84 68 27 41 93 15 29 28 66 8 13 48 53 94 51 11 26 83 74 31 10 42 33 36 72 70 43 82 50 58 24 64 32 73 52 18 47 95 90 9 22 4 3 16 2 44 6 35 92 7 5 17 20 25 19 34 > 38 1 -0.24 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 0.64 16 0.03 17 0.12 18 0.14 19 -0.18 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.77 26 0.34 27 0.57 28 0.3 3 -0.57 30 0.15 31 0.15 32 0.4 33 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 49 0.37 5 -0.55 6 -0.66 7 -0.73 8 0.1 9 -0.14 > 8.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 5 1 6 15 17 25 rings 6 16 20 21 22 23 24 rings 6 8 9 10 11 12 13 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 035BA7F700000001 > 80.9629 > 45.713 > 10 15 11167946870137614637 10209105 3 18410290286183852759 11135609 201 10375874048075196433 11273773 46 18335138696384684743 11393246 34 18411422778453732920 117089 54 18340495457027356846 12342043 65 18343576344210955744 12661589 4 18336819794398841714 1361 4 18337113458049190722 13668630 136 18113896095871674837 13782708 43 18343863325245549016 14114211 68 15936681614664523467 14202775 3 18264208188377541651 14216079 64 18413388756414590735 14347424 109 17845654888426663065 14359421 15 17967809418975884962 14565420 104 11527956647101645388 14931854 50 17821727209029502410 15183329 4 17895748613013951561 15510800 12 18272376339172023926 15684393 108 18334299786440293238 16126227 98 9295288344086384541 18335252 98 18342736330876439560 2026 5 18342455919991789759 20982279 24 17968675868925390291 21130935 74 18054790848257821539 21267235 1 18335137640017934673 21304304 249 18411983576502237654 21585482 111 9078817599413889586 21585483 132 17824536380362761258 21792938 131 18188194442993791059 23559900 14 18190737742681252225 23569917 315 18118124904700450539 23569943 247 18272650160765536407 25025965 108 17917130733671456631 25269216 80 13695879172832400905 255183 451 18334577962698166372 3004659 81 17749945686899653665 3472631 163 9151178661969217960 406291 66 18411980235355479406 439807 62 18410296904390618582 44880168 125 18271515503135105767 474113 269 18343014506785289951 5470011 282 17822016458049791988 5718773 13 18412263922223951548 57303763 176 18201157643422914845 59755656 215 18333726944755136715 6138700 20 18336263522649605291 636775 8 18058178233588674686 > 568.1 27.68 4.36 1.07 10.43 1.65 -0.19 34.91 3.79 4.56 -0.22 0.6 0.02 2.28 > 1198.313 > 319.8 > 2 5 10 $$$$