131753205 -OEChem-03252319553D 52 55 0 1 0 0 0 0 0999 V2000 -0.8482 -2.0687 -1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 -1.5606 1.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 -1.4788 0.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 -4.7123 0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 -0.8470 -3.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 1.5037 0.3068 O 0 3 0 0 0 0 0 0 0 0 0 0 4.6977 -2.2286 0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 3.0788 -1.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 2.1890 -0.7207 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5575 2.8228 1.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 -2.6480 -0.0026 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7873 -3.3746 0.7171 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2405 -2.2845 -1.3257 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5496 -2.6097 0.2645 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8020 -1.0605 -2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 -0.7873 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6147 0.6876 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -1.2814 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 -0.4054 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 0.9659 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 1.2503 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 -0.8999 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 1.8370 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 1.9087 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 1.1219 1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 -0.0264 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 1.3403 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6454 2.4386 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 1.6521 2.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 2.3103 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 3.1666 -2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -3.2539 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 -3.3876 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -3.1434 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 -3.2875 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 -0.1662 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -1.2045 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 -1.7655 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -5.1377 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 -0.0787 -3.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 -2.3329 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 2.9002 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 1.9746 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 0.6221 2.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4589 -0.4100 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 1.5464 3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 -2.3722 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0410 1.6762 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8562 2.6386 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 3.7046 -3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 3.7548 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 2.1780 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 38 1 0 0 0 0 4 12 1 0 0 0 0 4 39 1 0 0 0 0 5 15 1 0 0 0 0 5 40 1 0 0 0 0 6 17 2 0 0 0 0 6 20 1 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 28 1 0 0 0 0 8 31 1 0 0 0 0 9 27 1 0 0 0 0 9 48 1 0 0 0 0 10 30 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M CHG 1 6 1 M END > 131753205 > 0.8 > 2 57 51 89 35 44 49 79 93 91 69 62 84 75 71 88 67 73 42 64 60 83 40 56 34 39 27 30 23 55 22 52 63 32 74 21 36 43 15 87 76 3 77 85 41 11 4 65 28 50 6 81 82 13 46 66 8 90 58 25 37 48 45 78 70 10 86 33 80 61 72 54 47 18 16 1 68 9 17 20 29 12 7 5 38 92 14 31 24 53 19 59 26 > 43 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.09 17 0.85 18 -0.18 19 0.03 2 -0.36 20 0.92 21 0.09 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.68 30 0.08 31 0.28 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 48 0.45 49 0.45 5 -0.68 6 -0.87 7 -0.53 8 -0.36 9 -0.53 > 6 > 16 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 donor 1 8 acceptor 1 9 donor 5 1 11 12 13 14 rings 6 19 20 22 23 26 27 rings 6 21 24 25 28 29 30 rings 6 6 16 17 18 19 20 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 85 > 07DA64F500000002 > 106.4306 > 81.28 > 104564 63 18271525407012984107 1100329 8 18267585706991109282 11045515 52 17975413830092055931 11578080 2 14058687016897384730 11582403 64 16519035612181172965 12156800 1 18052295957241782861 12160290 23 18198317685226099883 12422481 6 17983613820835988195 12788726 201 18272926159083535619 13583140 156 17678470657845944434 13631057 29 18197782317890204816 140371 6 17901113237287399480 14251751 93 18337390443999074216 14251757 5 18341047535679716303 14790565 3 18124888849802079560 15775530 1 17772730870546098344 16752209 62 18271507763282284698 17138139 8 17698965636614249293 18603816 31 13901645017138689772 21236236 1 18341337781643998000 21641784 216 18044953504243219596 22393880 68 18341906203728613396 22907989 373 18411409639763711069 23227448 37 18409454674136105156 23558518 356 18262524822419069578 238 59 17687446980807874589 25147074 1 18334858329857293690 283562 15 18121500417363720298 3027735 51 18202282515329191671 3411729 13 17626118447404788513 350125 39 18340495542166625777 38695281 34 18051695442961584521 4058900 60 17910409298668272881 460360 51 18188190036726252698 469060 322 16588308327759659443 53917941 68 18336814334651044736 59755656 520 18341905039075434568 6438718 38 17918000489991158051 6669772 16 18054235327891512222 > 579.27 9.69 4.69 1.88 15.98 2.35 1.04 -4.65 1.33 -5.23 0.41 -2.64 -0.68 -0.96 > 1272.406 > 311.9 > 2 5 10 $$$$