60187043 -OEChem-04262417433D 78 84 0 1 0 0 0 0 0999 V2000 -5.3091 3.5861 2.4730 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 3.8318 -2.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 3.9062 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3767 -1.8350 1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3008 -2.8720 1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 1.8900 -0.8802 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 -2.5713 -0.5033 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 1.3810 -0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 2.3022 -0.6095 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0354 -3.4368 1.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 -0.5915 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -0.8621 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9547 -1.8808 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 0.5320 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 -0.0964 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7206 1.2377 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 2.3739 -0.8949 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0864 -1.5885 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 -3.0434 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 -0.7830 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5689 0.1658 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 2.9601 -2.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0463 -3.6739 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 2.7926 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -2.1161 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8645 -0.1551 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 -3.1971 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 -2.4516 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1274 -1.4841 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 -2.4917 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 2.6298 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 -2.3123 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 2.0411 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 3.5418 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3547 -0.7989 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7052 -1.6839 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 2.3643 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 3.8650 2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 3.2763 1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9456 -1.0782 -1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6937 -1.6785 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1744 -0.4668 -1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9224 -1.0672 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1628 -0.4614 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 0.0704 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9173 -1.4817 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 -2.2294 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 -1.6651 -2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 0.5807 -2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 0.2720 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9357 3.1536 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 -0.8414 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -2.0486 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 -3.4836 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 -3.8263 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5499 2.2539 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 3.5503 -2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 2.1857 -2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -4.3789 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -4.2394 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0771 -2.8876 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5939 0.6440 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3475 -3.4815 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 1.6309 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 4.1969 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 -2.1657 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 1.3276 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 4.0119 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2878 -1.2548 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0851 -0.0299 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5555 -0.3780 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 1.9053 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 4.5702 2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1948 -1.0651 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5445 -2.1394 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3616 0.0055 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6924 -1.0624 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1194 0.0149 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 22 1 0 0 0 0 2 65 1 0 0 0 0 3 24 2 0 0 0 0 4 29 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 23 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 56 1 0 0 0 0 9 24 1 0 0 0 0 9 31 1 0 0 0 0 9 64 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 19 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 25 28 2 0 0 0 0 25 61 1 0 0 0 0 26 29 2 0 0 0 0 26 62 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 30 32 2 0 0 0 0 30 66 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 67 1 0 0 0 0 34 38 2 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 40 2 0 0 0 0 36 41 1 0 0 0 0 37 39 2 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 40 42 1 0 0 0 0 40 74 1 0 0 0 0 41 43 2 0 0 0 0 41 75 1 0 0 0 0 42 44 2 0 0 0 0 42 76 1 0 0 0 0 43 44 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 M END > 60187043 > 1.2 > 1 42 17 24 41 23 30 2 22 40 34 21 12 31 25 27 35 29 43 9 19 10 11 38 13 37 15 16 8 39 26 18 36 33 32 28 14 20 7 6 5 3 4 > 57 1 -0.19 10 -0.41 11 0.18 14 0.3 15 -0.18 16 -0.33 17 0.48 18 0.27 19 0.27 2 -0.68 21 -0.15 22 0.28 23 0.45 24 0.69 25 -0.15 26 -0.15 27 0.11 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 0.12 32 0.09 33 -0.15 34 -0.15 35 0.28 36 0.05 37 -0.15 38 -0.15 39 0.19 4 -0.36 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.02 56 0.27 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.37 65 0.4 66 0.15 67 0.15 68 0.15 7 -0.81 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 0.03 9 -0.55 > 9.6 > 16 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 8 cation 1 8 donor 1 9 donor 5 5 10 27 30 32 rings 5 8 15 16 20 21 rings 6 20 21 25 26 28 29 rings 6 31 33 34 37 38 39 rings 6 36 40 41 42 43 44 rings 6 6 11 14 15 16 17 rings 6 7 11 12 13 18 19 rings > 44 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039661A300000001 > 121.9632 > 81.378 > 10006869 2 18270397321426723980 11456790 92 18336274530978262011 11513181 2 17916318143297073559 12788726 201 18126584520022416861 13165054 54 17605823725950705514 13383665 225 18336564742171640918 13560911 43 18040989627412201423 13811026 1 18410569566142137990 14068700 675 18130498730499988989 14279260 333 18339913831833400983 14394314 77 18272097055320133329 14395042 24 18408602543639213376 14400156 266 18336559252991946340 15274700 208 16700601524094516024 15351339 4 18411134754564447721 15406563 228 18114177541095481837 16112460 7 18335144219142629517 21133410 38 18129956559946414467 4144715 1 17752210749245717619 46939830 39 17603583079876535005 6371009 1 18412263939245850975 6376802 137 17989204841715816377 > 849.84 21.73 5.76 1.7 7.04 3.48 -0.07 -10.11 5.32 -4.05 1.08 -0.44 1.25 -4.55 > 1877.885 > 458.3 > 2 5 10 $$$$