10607 -OEChem-04252404283D 52 56 0 1 0 0 0 0 0999 V2000 -1.0630 3.9737 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 1.9453 2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 2.9789 -1.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 -2.6359 -1.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 -1.6656 0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 -2.0603 2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 -0.8384 -1.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 -2.1981 0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 2.4168 0.7724 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2502 2.2964 -0.7005 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3115 0.8357 -1.1629 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0357 2.0739 1.0276 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6461 0.2163 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 3.8313 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 0.7864 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 3.0769 -0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.0300 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 -0.9528 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 0.1830 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 -1.5147 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 -0.9622 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -0.0318 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 -0.6489 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7955 -1.3983 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0963 -0.7810 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 -1.4645 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 -2.7270 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 -1.3533 3.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2361 0.1550 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0918 -3.5669 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 1.7716 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 2.8752 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 0.8287 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 2.8800 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 3.9819 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 4.5912 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 -1.4029 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2995 0.6062 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 1.1261 2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 0.4799 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -0.6176 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 -3.6868 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 -2.6952 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 -0.4634 3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 -2.0140 4.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 -1.0688 3.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0955 -0.0265 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8419 1.1543 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5668 0.0932 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9806 -4.0149 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -4.1088 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 -3.6512 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 39 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 10607 > 0.8 > 1 4 3 2 > 34 1 -0.43 10 0.06 11 0.29 12 0.42 13 -0.14 14 0.28 15 -0.14 16 0.66 17 -0.14 18 -0.15 19 -0.15 2 -0.68 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.08 27 0.56 28 0.28 29 0.28 3 -0.57 30 0.28 37 0.15 38 0.15 39 0.4 4 -0.36 40 0.15 41 0.15 5 -0.36 6 -0.36 7 -0.36 8 -0.36 > 5.4 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 9 10 14 16 rings 5 4 5 20 21 27 rings 6 13 15 18 19 20 21 rings 6 17 22 23 24 25 26 rings 6 9 10 11 12 13 15 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0000296F00000001 > 123.1023 > 66.235 > 10906281 52 18262793111240487484 11582403 64 16173889295506051269 11640471 11 16698649954620073077 12156800 1 17767092355801450513 12160290 23 17835553451489457892 12293681 25 18266716117388400885 12363563 72 18410582790082802326 12788726 201 18190456065138893707 13134695 92 18271801384415985325 13140716 1 18342183236638598892 13544653 18 18342458132152427062 13911987 19 17468511508336654884 14022347 108 17894901941035325293 14251740 79 18116994368992905276 14844126 61 17983281643817911102 14856354 85 15871632543781923000 14866123 147 18051413963842607883 15484559 13 11471412449156990531 15927050 60 17333936352651482855 16752209 62 17749940055986207445 17357779 13 18411694374794692340 17980427 23 14045740439542816939 19315092 285 16987134223389308767 20600515 1 17386834170612274964 23419403 2 16772078407497164312 23559900 14 18259978305812009460 25019877 29 15967035549038093815 3027735 51 18120941607168408931 3380486 145 18269270325796707966 3383291 50 17260474669254174582 35225 105 17691161173703469450 463206 1 18188214306996761418 484985 159 17768267716905659482 5252454 2 9655283831541233926 5309563 4 18413109484946715270 57527295 17 18048002261019115631 59755656 520 17690001137433981820 70251023 43 18271800190378166470 7288768 16 15260545958927621576 81228 2 18335423409107542060 9981440 41 17268332935372310126 > 570.43 8.66 4.43 2.09 1.29 2.87 1.51 -9.31 -1.98 -0.32 0.58 -1.19 -0.35 2.68 > 1271.789 > 305.1 > 2 5 10 $$$$