44497172 -OEChem-04232418023D 77 80 0 1 0 0 0 0 0999 V2000 0.3652 -4.6650 -5.8281 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 -4.4284 -4.8640 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 -3.0482 -6.4262 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 0.5830 2.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.5429 6.1995 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 -1.3545 5.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 2.9986 -0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 -1.2504 4.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 -1.0871 -0.3399 N 0 0 2 0 0 0 0 0 0 0 0 0 0.0429 2.4136 0.7645 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 3.0423 -1.3543 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 -1.8434 2.4859 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7972 -0.4850 1.7464 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5322 -1.8901 3.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 -0.3667 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 -2.0964 5.7581 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6013 -3.0111 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 0.0594 5.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 1.1909 2.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 0.9526 3.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -1.4935 6.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -0.3210 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6516 -2.2946 6.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2591 -1.3829 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8093 2.1015 1.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 1.6215 4.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -1.2064 -2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 2.7549 2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 2.5146 3.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 -1.9907 -2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 -1.2429 -3.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 -2.8113 -3.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 -2.0636 -4.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -2.8478 -4.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 2.8370 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 -3.7276 -5.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 3.4654 -2.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 3.6157 -3.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5865 3.7324 -3.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 4.0329 -4.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5869 4.1497 -4.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 4.2998 -5.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 -1.9997 3.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -0.3843 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -1.4258 2.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 -2.9249 3.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 0.6779 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 -0.7789 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 -3.0724 5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -3.9502 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 -3.1637 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 -2.8827 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 -0.5151 6.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -2.1626 6.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 0.4786 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 0.1855 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 -1.4016 7.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 -2.6120 6.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2814 -3.0786 7.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8555 -1.9748 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1769 -1.9921 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -0.4730 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 1.4568 5.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 3.4968 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 3.0383 3.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 2.1360 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 -0.9894 5.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -1.9530 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 -0.6366 -3.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 -3.4102 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -2.0856 -5.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 2.8719 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 3.4098 -2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 3.6397 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7651 4.1495 -5.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 4.3578 -5.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 4.6244 -6.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 67 1 0 0 0 0 7 35 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 35 1 0 0 0 0 10 66 1 0 0 0 0 11 35 1 0 0 0 0 11 37 1 0 0 0 0 11 72 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 27 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 26 63 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 33 71 1 0 0 0 0 34 36 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 73 1 0 0 0 0 39 41 2 0 0 0 0 39 74 1 0 0 0 0 40 42 2 0 0 0 0 40 75 1 0 0 0 0 41 42 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 M END > 44497172 > 1.2 > 1 7 53 52 41 51 42 28 56 17 12 61 32 40 36 35 63 47 8 39 29 57 48 44 10 24 6 43 22 54 60 25 49 20 23 19 30 50 45 15 14 9 27 5 65 3 62 4 2 34 11 26 13 55 18 64 31 33 21 59 38 46 58 16 37 > 54 1 -0.34 10 -0.55 11 -0.55 13 0.28 14 0.3 15 0.27 16 0.3 18 0.54 19 0.08 2 -0.34 20 0.09 21 0.28 22 0.41 24 0.27 25 0.12 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 0.69 36 1.16 37 0.12 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 -0.15 42 -0.15 5 -0.57 6 -0.68 63 0.15 64 0.15 65 0.15 66 0.37 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 72 0.37 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.66 9 -0.81 > 12 > 11 1 10 donor 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 cation 6 19 20 25 26 28 29 rings 6 27 30 31 32 33 34 rings 6 37 38 39 40 41 42 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6F91400000001 > 140.4211 > 55.871 > 10622 236 15668065413503070074 10675989 125 15589543902386178584 11445158 3 15513028518646256863 11513181 2 16681955876518339578 12107698 1 15451889311369452250 12355185 293 15166468256166986334 12633046 712 15400407063168832203 14415361 349 15750541924371803386 14681490 219 15666941794245078268 15264996 74 15388556380609857597 15297060 5 15251767234806224349 15444296 7 16321100484839673229 15968369 153 16605394691300699517 16090146 7 15900578046950682773 18365409 1 15174352802642393068 19311894 1 15673412304210890380 19319366 153 15454160700982271871 20737093 15 14018605455064883636 20764821 26 15956868532334215576 21779490 27 15100886820008501060 244849 19 13882099166334907617 25223398 141 15462024704043221159 3388396 114 16096483612665608176 4066623 53 15020665369277047508 44880168 125 15244728023409219299 45266715 3 15374492639059089912 6700243 42 16687034692693994204 > 799.12 15.32 6.95 2.4 7 0.04 -0.41 6.03 1.82 -15.29 2.61 0.15 0.14 -6.4 > 1708.109 > 442.4 > 2 5 10 $$$$