53383323 -OEChem-05122419513D 54 58 0 1 0 0 0 0 0999 V2000 -1.8002 0.2280 2.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 0.9706 1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 2.7277 0.7031 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 -0.9962 0.4942 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 -0.2891 0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -0.2076 -1.3744 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -1.5028 2.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -2.6860 3.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 -2.5457 3.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 -1.4069 1.4617 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 -0.3779 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -1.8519 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 0.2115 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 -1.4390 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 0.5889 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 -3.0928 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 0.5507 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 -2.2679 -2.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -3.9097 -1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 1.9033 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 -0.0075 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 1.9364 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 -3.4982 -2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2165 0.8201 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 2.7640 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 2.4892 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 -1.4881 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 2.5644 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0874 2.2059 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 3.7547 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 3.8520 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 -0.5537 3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 -2.5175 4.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6791 -3.4658 3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 -3.2340 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 -2.2827 3.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -2.3534 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 -1.1142 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 -3.4969 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 -1.9529 -3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 -4.8680 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 -4.1315 -3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1307 0.4023 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 3.8455 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 2.0635 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.7592 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 -1.9715 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 -1.8972 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 3.6138 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 2.0769 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 2.5490 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 2.8503 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9596 4.5024 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 4.6146 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 31 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 26 2 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 28 1 0 0 0 0 23 42 1 0 0 0 0 24 29 2 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 53383323 > 0.8 > 1 60 41 48 11 58 47 38 51 42 39 53 36 23 27 59 22 50 49 61 40 30 10 43 21 57 44 35 56 45 18 29 20 32 7 26 19 54 8 28 33 31 52 55 25 34 12 15 3 37 5 16 9 46 13 17 14 24 4 6 2 > 47 1 -0.57 10 0.46 11 0.57 12 0.12 13 0.63 14 0.18 15 0.53 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 -0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.14 29 -0.15 3 -0.28 30 -0.15 31 -0.01 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 38 0.37 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 52 0.15 53 0.15 54 0.15 6 -0.63 7 -0.19 8 -0.2 9 -0.2 > 6.6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 3 20 26 30 31 rings 6 12 14 16 18 19 23 rings 6 17 21 22 24 25 29 rings 6 4 6 12 13 14 15 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 032E909B00000001 > 108.3017 > 45.722 > 10930396 42 18124854809078052306 11297750 10 17612645246165505498 11582403 64 18263071270818287738 11725454 13 18261677085763482710 12156800 1 17195408204173765626 12363563 72 14834132998655827295 12788726 201 14762977137080423019 13150687 139 18340762754105819452 13761468 95 17325815776518727300 14468879 13 18265340692661105964 15324884 4 17977975667085026228 15513586 35 16533437479223239128 15878777 1 8057440282093440434 161222 619 17899726692985442449 17492 54 17979617254898006631 17980427 23 17904441222334403459 17980427 26 17823953780379572018 18603816 31 13968122516752035156 21304303 282 17612561803329076650 23559900 14 18056747746636638781 238 59 18272100387180149870 26353 1 17551810126598095268 3493558 16 15365295396280988751 376196 1 18335698381603967212 394222 165 18262219088976532323 4280585 95 17767406777615180998 44802255 64 17837507598060348260 46194498 28 18341334384150768069 469060 322 17043185320777204866 550186 7 17609800925674458196 57527306 92 17396681551470043871 5895379 119 17909816648899487113 9981440 41 18265050417581366168 > 605.41 8.22 5.28 3.06 9.2 0.97 -2.23 9.07 4.88 -5.27 1.27 -1.38 -4.23 1.3 > 1336.389 > 324.1 > 2 5 10 $$$$