24980627 -OEChem-04232406523D 56 58 0 0 0 0 0 0 0999 V2000 11.2701 0.7268 -0.0947 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5030 -1.0465 1.1423 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -1.8708 0.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0093 0.0121 -0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9450 0.2143 -0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 2.1513 -0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6644 -0.8694 -0.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4383 -0.3011 0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -0.5712 0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -1.5620 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6065 0.8014 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 -1.6987 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 0.7260 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 -0.1716 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -0.7775 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5278 -0.9068 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5014 0.6932 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 0.4393 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9132 -0.7772 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8871 0.8229 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5929 0.0877 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 0.9717 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5762 1.1161 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 0.3377 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 1.0830 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 0.5716 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0215 -0.7943 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8379 1.4533 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3895 -0.3971 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3279 -1.2787 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1446 0.9689 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5899 -0.1545 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 -1.5922 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4051 -2.4204 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 0.7547 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0341 1.7725 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6108 -1.7247 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 -2.6383 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2414 0.8707 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 1.5314 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0278 -1.5778 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9839 1.2675 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 1.1860 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 0.8392 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4577 -1.3498 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3524 1.5092 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6496 1.0924 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2413 2.1468 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4512 0.7940 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 -0.7197 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 2.1467 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 -1.5148 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6656 2.5216 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5137 -2.3431 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9450 1.6905 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1452 0.3490 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 22 2 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 22 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 28 31 2 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 24980627 > 1 > 1 27 12 8 11 10 3 6 25 20 32 9 30 14 5 19 15 17 24 34 16 33 2 22 7 18 21 26 23 29 13 31 4 28 > 42 1 -0.34 10 0.37 11 0.37 12 0.3 13 0.3 14 0.1 15 0.57 16 -0.15 17 -0.15 18 0.34 19 -0.15 2 -0.34 20 -0.15 21 0.08 22 0.71 23 0.28 24 -0.14 25 -0.18 26 0.03 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 0.96 4 -0.43 41 0.15 42 0.15 45 0.15 46 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.36 8 -0.84 9 -0.66 > 11.2 > 8 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 6 14 16 17 19 20 21 rings 6 26 27 28 29 30 31 rings 6 8 9 10 11 12 13 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 017D2C9300000001 > 109.0006 > 40.598 > 10162869 55 13901907825617468088 10580692 12 18410575058893275144 106641 1 14045742634381562494 10674148 151 18113617897754616336 12013929 2 18273498962240157182 12089408 11 18411420647791413956 12522641 33 17917997169781453183 12559415 90 16630809881043331320 12664476 115 18343299267043028424 12741549 16 17489586762191672648 14251764 46 18410573989451699684 14251920 17 10303806589293987690 14428016 86 18408606964209846675 15061470 23 17703790306157964913 15065858 18 16630809898449923492 15247644 1 17022903441676173210 15347591 1 18046632479904883205 15510794 2 17894635889444255242 15840311 113 17968381247048498596 16728433 110 16845567635296150104 20105231 36 16153428359006808243 21057603 130 12103837957188583473 21792934 111 18273210924870469008 21792961 116 17531242846603978741 232437 2 18410573989446418463 23581129 1 18409449184756242788 249057 3 17967535709489071661 3092352 35 18335984247345373379 335352 9 18408325505358055045 33684 2 18410575088958059212 439807 62 18040715867035569962 44389302 135 18341888573136718570 4874694 18 17418376895839503798 5381727 24 18334296500980552843 57303763 39 11386665022208348521 59520757 100 16153721968052497794 59521270 166 18114177511372887109 59521660 218 17313654959272606123 6126387 218 18059857263708046858 67123 10 17989488523899242068 9663363 56 16805322207127132708 99344 41 18202567289014924455 9937071 3 17095241407274086706 > 604.69 48.71 1.51 0.82 23.04 0.1 -0.02 -1.89 -3.98 0.19 0.01 -0.41 0.05 -1.44 > 1278.266 > 338.8 > 2 5 10 $$$$