53383160 -OEChem-04252404503D 54 58 0 1 0 0 0 0 0999 V2000 -0.6829 1.2525 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 0.0384 -1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 -2.1432 -2.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 0.3261 0.7024 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 1.9723 -0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -2.3063 1.2479 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 1.6882 0.4231 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3529 -0.2372 1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 2.5869 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 1.6194 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 -0.3895 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -1.5381 2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -1.8125 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 0.4661 3.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 2.3318 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 3.6719 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 -2.1159 3.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 1.9488 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 -2.6746 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -0.1192 4.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 -1.4103 4.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 3.1617 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 4.5019 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 0.6184 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 4.2466 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 -3.9778 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -0.3799 -1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0424 0.3809 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 -4.2654 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0615 -3.1176 -2.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 -1.6159 -1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 -0.8550 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3557 -1.8534 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 2.1972 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 1.4688 2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 2.2329 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 1.5142 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 3.9126 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 -3.1276 3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0356 2.7440 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 2.1985 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 0.4339 5.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 -1.8684 5.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6294 2.9671 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 5.3499 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 4.8944 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6615 -4.6428 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 -0.2084 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3080 1.1499 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 -5.1931 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 -2.8468 -3.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 -2.3932 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4466 -1.0403 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8575 -2.8157 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 19 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 36 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 13 1 0 0 0 0 12 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 16 23 2 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 26 2 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 28 32 2 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 33 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 53383160 > 1 > 1 13 39 54 38 15 72 58 62 10 51 61 19 69 70 12 24 49 63 56 44 48 11 33 8 65 28 40 6 64 73 5 46 53 47 52 7 31 71 60 16 34 68 27 55 57 25 50 14 23 2 42 67 43 29 18 45 17 21 32 66 20 37 36 9 30 22 41 4 26 35 3 59 > 51 1 -0.57 10 0.57 11 0.63 12 0.18 13 0.53 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.44 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.01 31 -0.15 32 -0.15 33 -0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.48 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.63 7 0.5 8 0.12 9 -0.14 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 3 19 26 29 30 rings 6 24 27 28 31 32 33 rings 6 4 6 8 11 12 13 rings 6 8 12 14 17 20 21 rings 6 9 15 16 22 23 25 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FF800000001 > 96.1441 > 50.809 > 10764073 3 14567534525590289417 11093857 51 17769909583791385319 11112662 9 17897432020190815393 11421498 54 17988084521077161297 11488393 25 18410862091710836178 11763715 3 17537145953035555754 11991303 11 16735508861321787252 12058002 1 18342178856141171410 12156800 1 16228318423725774699 12166972 35 11239453652522379709 12788726 201 17107915223260132081 1361 2 18341614854390097876 13636023 51 17483930732617324326 14856354 85 14834402422223584750 150020 26 17703784791773729271 15484559 13 17534331538497619861 15775530 1 17754489989863360792 17909252 39 18341060665367989973 17974551 9 16413204340958164329 17980427 26 17408582476334562696 20028762 73 18268704102978266556 20567600 347 18116425023949666317 20600515 1 17689682317632463425 20602899 9 17769669920421611660 20771845 140 17985251109507822075 21716022 299 17560816432452263110 23559900 14 18128802080968663861 25222932 49 17535163856321391507 3383291 50 18197490930483130340 3552219 110 17274268228130806862 376196 1 18044927115869687437 469060 322 17696777479019820374 497634 4 16410979947742576310 5080951 261 13927180856602593859 5265222 85 15383273948994081123 550186 7 17175469702970124491 563151 248 17690240075413529880 59444896 2 17200833027067932722 6669772 16 17678442272497106496 86090 222 17096666477333066619 > 646.57 8.15 5.86 3.97 15.08 0.5 -5.75 -0.49 5.97 -9.54 4.19 -0.88 -3.73 1.35 > 1438.042 > 340.6 > 2 5 10 $$$$