68281278 -OEChem-04192423483D 82 86 0 1 0 0 0 0 0999 V2000 2.0668 0.1219 -0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -0.8687 2.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0491 0.5150 0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 -2.4790 1.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 3.8872 1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 -0.2655 -0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 -2.3177 -0.9068 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3574 2.0127 0.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 2.7484 -2.7214 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 -0.4461 -1.9966 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8393 -0.9555 -1.0570 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0018 0.4052 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 -1.8701 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5552 -1.1882 -0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4404 0.3645 -3.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 -0.1970 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 0.8617 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 0.7774 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6504 -0.8380 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -2.6208 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 -2.7211 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -3.4271 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 1.8562 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 1.6723 2.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 -2.6570 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 2.7406 1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 2.6478 2.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -1.4514 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4108 -3.8028 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 2.9835 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -1.3914 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 -3.7429 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 -2.5371 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 2.9034 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 2.3483 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 3.3812 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9470 -1.4123 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 2.2947 -2.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 3.2813 -1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2736 -1.0225 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4848 -0.7273 2.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1378 0.0522 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3493 0.3472 2.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6756 0.7370 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 -1.3263 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -1.5455 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8765 0.6028 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 1.3896 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 -2.7094 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 -1.2778 -2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9745 -1.0878 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 1.2087 -2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 -0.2547 -3.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 0.7665 -3.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 -0.9653 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5265 -1.4742 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 -2.8363 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 -3.3188 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -2.8652 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -2.0360 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 -3.7123 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 -3.1276 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 -4.2915 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -3.7597 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6839 1.6227 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 3.5154 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 3.3285 3.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 1.3078 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7609 0.6942 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 -0.5511 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -4.7489 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4485 -0.4435 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -4.6386 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 1.9875 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2389 3.8159 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 1.8780 -3.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9929 3.6367 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8862 -1.5516 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2335 -1.0263 3.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3953 0.3533 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7681 0.8806 2.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3491 1.5733 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 68 1 0 0 0 0 9 38 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 68281278 > 1.2 > 1 63 9 13 12 32 53 75 41 7 27 19 76 70 29 77 2 57 48 46 74 14 71 5 60 65 20 28 49 62 33 26 47 37 54 56 73 72 22 35 66 4 51 38 59 11 55 68 18 42 25 69 6 24 21 31 39 34 45 43 10 15 3 50 23 44 36 52 67 16 17 8 40 58 64 61 30 > 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings > 44 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 0411E3BE00000001 > 165.7847 > 65.975 > 10653451 467 18413387623334625813 11135609 12 18410572916211497008 11170278 141 18115877476397984307 11763389 116 18338513041762303687 12422481 6 18337950207830560585 13751561 76 18059295340368348038 15276724 80 18187932827903658452 15721738 202 16298382474275458234 15722582 15 18130212788003112073 15968369 26 17616505403957106109 20764821 26 18269820064362324549 208703 8 17240204335019075429 21223535 225 17774730753801411377 25223398 141 18260824873772975692 4144715 1 18124318465160236930 550186 83 17968093179264949761 > 856.23 18.91 5.04 2.7 3.14 0.32 0.71 -5.14 -8.83 4.09 0.79 -0.08 1.79 3.49 > 1847.613 > 465.9 > 2 5 10 $$$$