60183914 -OEChem-05042407293D 81 85 0 1 0 0 0 0 0999 V2000 -5.8048 -1.9508 0.3563 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 -2.0454 -1.0697 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 -1.7469 1.0377 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 1.4870 0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0974 -0.5649 0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 3.4410 0.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 0.7383 -0.9124 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 3.2175 0.1456 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1761 -2.0180 -1.5563 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 2.4722 -1.5867 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5016 2.1955 -0.7038 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5139 1.1670 -1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 3.4876 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 1.6194 -0.7032 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3667 3.1817 -2.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -1.3405 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 -0.3857 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -1.8264 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 0.7290 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -1.3689 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -2.7936 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 -0.1614 2.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 -2.8884 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 2.2272 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9273 0.8506 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 3.0144 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 4.3100 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 -1.9356 -2.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 -2.1635 2.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 -3.5982 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 0.2343 3.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -3.7490 -2.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 2.2160 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 -1.7577 4.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 -4.4627 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 -0.5583 4.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 -4.5353 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5704 0.8356 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 2.8569 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 0.0960 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0296 2.1172 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9359 0.7368 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6064 -1.3802 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 3.1425 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 1.5403 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 0.3948 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 1.2914 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 4.2522 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 3.9087 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 2.4217 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 4.1967 -2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 3.2799 -3.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 2.6226 -3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 0.1104 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 1.3846 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 2.4723 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 1.5724 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 0.0812 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 1.5370 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 0.3607 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 3.9724 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 2.4657 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4389 4.4483 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0748 4.0859 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 5.2617 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 -1.3601 -3.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 -1.4756 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 -2.9494 -3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 -3.0998 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -3.5516 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 1.1669 3.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -3.8102 -3.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 -2.3752 5.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -5.0826 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 -0.2388 5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 -5.2129 -2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2771 3.8040 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 0.3280 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9813 3.9317 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9869 2.6163 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8325 0.1793 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 43 1 0 0 0 0 3 43 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 24 1 0 0 0 0 6 77 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 28 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 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 23 1 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 32 2 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 33 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 1 0 0 0 0 31 71 1 0 0 0 0 32 37 1 0 0 0 0 32 72 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 39 79 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60183914 > 1 > 1 2 55 19 50 65 59 18 48 44 46 3 28 41 16 36 63 56 37 17 35 32 30 13 54 31 40 4 61 26 27 7 66 47 68 45 6 60 34 69 11 33 39 64 38 58 9 57 67 53 21 49 42 20 24 5 25 10 52 51 62 15 12 43 29 23 14 8 22 > 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 1.16 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 > 8.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 31 34 36 rings 6 21 23 30 32 35 37 rings 6 33 38 39 40 41 42 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396556A00000001 > 126.2937 > 50.837 > 11093857 51 18125713496702810175 12156800 1 17767369707952448024 13726171 33 18409736136339093569 14068700 686 18336827485467463668 15001296 14 18335422327266211949 15297060 5 18202005395823229097 15968369 153 17688318197184478808 17909252 39 18124893264811363405 19319366 153 17822283647633038083 20764821 26 18339346480223868295 21133410 90 16913990376028834250 22121540 332 17055807589524820906 23559900 14 17980194189354412885 25222932 49 17822013099654307363 3493558 16 15580084936937736295 463206 1 18122914384879602469 > 830.55 10.36 6.11 3.43 10.97 1.66 3.94 -6.41 -1.95 0.58 -3.28 -3.21 2.07 -0.2 > 1797.156 > 458.2 > 2 5 10 $$$$