4831425 -OEChem-03292401173D 63 66 0 0 0 0 0 0 0999 V2000 -5.0881 0.5868 1.6419 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7458 1.6408 1.8421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 0.3674 -1.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7059 -0.8060 -1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 -1.5393 -2.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 -4.1154 2.3619 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 -2.3620 3.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5230 0.4876 0.5498 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9760 0.6888 -0.9328 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3358 1.4823 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8040 -0.2164 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5463 2.4042 1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9510 0.7774 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 0.1097 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 0.8924 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 0.2870 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 -0.5538 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 0.4675 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 0.6921 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 0.8099 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.4902 -1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 0.5234 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 -0.3774 -1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 -2.0105 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 1.5359 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 1.6488 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5621 0.8708 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3022 0.8920 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8552 1.0612 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3765 1.1116 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9665 -2.8215 2.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 -2.8481 -2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9003 1.2767 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6663 1.3019 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 -3.7759 -2.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2318 0.9179 2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 2.0716 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7679 -0.8574 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9406 -0.8577 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4578 3.0678 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6287 3.0309 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0490 1.3826 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8955 0.2461 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 0.7510 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4869 1.9470 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 -0.1016 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -0.5433 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 1.4090 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 -1.1192 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 -2.4679 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 -2.0874 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 2.3143 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 2.4909 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0454 1.0428 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2049 1.1332 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 -3.1992 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 -2.8446 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9089 1.4263 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4916 1.4708 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -3.4261 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 -3.7959 -3.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 -4.7937 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9081 -4.6246 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 14 2 0 0 0 0 5 21 1 0 0 0 0 5 32 1 0 0 0 0 6 31 1 0 0 0 0 6 63 1 0 0 0 0 7 31 2 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 22 2 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 3 0 0 0 16 22 1 0 0 0 0 17 24 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 23 49 1 0 0 0 0 24 31 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 33 1 0 0 0 0 29 54 1 0 0 0 0 30 34 1 0 0 0 0 30 55 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > 4831425 > 1.2 > 1 31 11 29 19 21 32 25 17 22 4 24 30 27 13 26 18 28 6 16 20 9 15 3 7 8 14 5 12 23 10 2 > 43 1 -0.08 10 0.3 11 0.3 12 0.28 13 0.28 14 0.57 15 0.34 16 -0.09 17 0.14 18 0.08 19 0.03 2 -0.56 20 -0.18 21 0.08 22 0.33 23 -0.15 24 0.06 25 -0.15 26 -0.15 27 0.04 28 0.23 29 -0.15 3 -0.36 30 -0.15 31 0.66 32 0.28 33 -0.15 34 -0.15 4 -0.57 48 0.15 49 0.15 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.65 63 0.5 7 -0.57 8 -0.66 9 -0.57 > 12.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 6 7 31 anion 5 1 9 22 27 28 rings 6 18 19 21 23 25 26 rings 6 2 8 10 11 12 13 rings 6 27 28 29 30 33 34 rings > 35 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0049B8C100000001 > 98.2971 > 61.055 > 10 15 18272649052457914532 10076449 9 8935000382059437636 10299344 5 14345794937463717472 10930396 42 18114170952066912120 11524674 6 18040720277481933267 12202916 173 18411134740381858959 12592606 108 13840270295003049849 12838862 33 17895183403395867081 13383665 225 11959472097060825579 15198563 99 9078849514825327514 15320294 125 16370723742419153018 15840311 113 17561085787606537692 15849732 13 15936413338301692949 16628084 112 12180380441728927752 17899979 19 16343984732101946017 19315958 150 18040152903574800442 21792961 116 9439412341478411668 22224240 67 18060698390514876052 24180151 214 15698006227630280447 24771293 8 16917355826909640545 3383291 50 18113623387097087841 3552219 110 14189582940382329195 4173938 306 18408880724481301525 4258327 124 16916503782633412120 4403749 210 18128536166457908726 45266715 3 18262808354612106111 54039377 194 13406793311302557092 5758199 1 17632294575203989964 6058803 2 16664048297850293167 6669772 16 18334860468493388335 6691757 9 18114185254892856355 > 678.96 27.27 3.03 2.56 8.76 3.85 -1.77 -21.99 -5.46 3.25 -0.63 -1.06 2.23 4.31 > 1436.962 > 380.1 > 2 5 10 $$$$