53316349 -OEChem-05102412483D 78 81 0 1 0 0 0 0 0999 V2000 1.9407 -3.3471 0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -3.5374 -1.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 2.3705 0.6695 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 1.3755 -2.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7483 0.9129 1.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 3.5032 -0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 0.6109 -1.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2154 0.0925 -0.1919 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8985 -0.2033 0.8864 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6983 -1.5677 1.5975 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9056 -1.2317 -0.7148 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6344 -2.7919 0.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2537 -0.0562 0.1672 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1148 -2.3926 -0.7767 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2674 1.1531 0.3073 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5969 0.7714 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 -1.7477 2.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 0.7645 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 -3.9084 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 -1.0838 -2.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 0.7667 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 0.6259 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 -1.3737 -2.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 0.7760 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 -1.9254 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5154 1.1420 0.8084 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4081 -1.2287 -0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5786 0.3013 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 3.4644 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4971 -0.3838 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1018 1.5072 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 2.6402 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6816 -1.8872 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 4.6519 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7859 -0.5120 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3905 1.3791 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2325 0.3694 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 0.5735 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 -1.4980 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 -1.5372 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -1.0252 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -2.0888 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 1.3253 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 0.9310 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -0.8861 3.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 -2.6329 3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 -1.8616 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 0.4479 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 1.8256 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 -4.1836 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -3.6019 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -4.8312 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 -0.7600 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 0.4848 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 -4.1255 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 -4.1819 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 -1.2216 -3.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 0.4743 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8144 -2.9882 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 -1.9073 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 -1.4360 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5438 0.4814 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8254 0.6777 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 -1.0781 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4599 2.3030 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8272 2.8667 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 3.2486 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4975 2.9767 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5679 -2.9762 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8994 -1.5526 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5492 -1.6631 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 4.4687 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 5.5291 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 4.8508 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4414 -1.2984 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7389 2.0662 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7676 1.4961 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2359 0.2698 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 55 1 0 0 0 0 2 14 1 0 0 0 0 2 56 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 16 2 0 0 0 0 5 26 1 0 0 0 0 5 77 1 0 0 0 0 6 29 2 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 2 0 0 0 0 20 53 1 0 0 0 0 21 24 2 0 0 0 0 21 54 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 64 1 0 0 0 0 31 36 2 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 75 1 0 0 0 0 36 37 1 0 0 0 0 36 76 1 0 0 0 0 37 78 1 0 0 0 0 M END > 53316349 > 1 > 1 2 4 3 5 > 42 1 -0.68 11 0.14 12 0.28 13 0.3 14 0.28 15 0.42 16 0.57 18 0.14 2 -0.68 20 -0.29 21 -0.29 22 -0.14 23 -0.29 24 -0.29 25 0.14 26 0.42 29 0.66 3 -0.43 30 -0.15 31 -0.15 34 0.06 35 -0.15 36 -0.15 37 -0.15 4 -0.57 44 0.37 5 -0.68 53 0.15 54 0.15 55 0.4 56 0.4 57 0.15 58 0.15 6 -0.57 64 0.15 65 0.15 7 -0.73 75 0.15 76 0.15 77 0.4 78 0.15 8 0.06 > 6 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 5 7 8 9 13 16 rings 6 22 30 31 35 36 37 rings 6 8 9 10 11 12 14 rings > 37 > 10 > 0 > 2 > 0 > 0 > 1 > 2 > 032D8AFD00000001 > 133.0543 > 61.172 > 10010297 198 18192988219228259587 10032420 55 18114164346771026401 1100329 8 18194402418745559793 11007060 377 18340769363965334608 11421498 54 18334286570187437347 11578080 2 16227725516560132253 1200032 147 17487359066086983931 12236239 1 18335702762538719708 12422481 6 18191576472067706594 12788726 201 18337658785651472330 13692115 46 18051162420957974078 13782708 43 15266207227997351751 13911987 19 17968085460686512070 14068700 675 17986949842351545597 14787075 74 18261114088460192712 14790565 3 18411698798684879488 14840074 17 18040714779459265294 14856354 85 18337956804521090871 14955137 171 18264486372200475815 15219462 58 17243880964489740099 15297060 5 17346607357031836043 15420108 30 17843980143180795065 17980427 23 17822305547539983253 19311894 1 18270953678078026767 34934 24 18339644434900396593 3493558 16 17486201511633411880 404807 14 16121096996845379598 4173938 77 17458636669927419836 4258327 124 16516546537436985516 469060 322 18186798089138594213 59755656 520 18187646929253089938 9896288 288 18200884958935841721 > 721.25 12.83 4.32 1.97 15.38 1.12 -0.13 2.26 -0.4 -2.37 0.36 -0.82 -0.79 -2.15 > 1519.793 > 400.8 > 2 5 10 $$$$