25699332 -OEChem-03292411183D 55 57 0 0 0 0 0 0 0999 V2000 -4.5099 -1.6911 -0.0894 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1528 -1.4641 -0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 0.1916 -2.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 2.7334 1.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 2.2134 -0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6240 -0.3935 -0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 0.8242 0.4555 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8056 -0.1631 1.7448 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2227 -0.3337 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -1.2776 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 -1.2146 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 -0.2590 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 0.6038 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -0.5662 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 -0.5068 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 -1.3968 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -2.1082 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9853 -0.8129 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6932 0.5225 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 -2.1679 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3060 -1.2726 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7627 1.4278 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 -1.0945 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 1.9119 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3458 -0.3561 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0799 0.9770 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 1.6053 -2.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 -0.5179 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1312 0.4106 1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 2.2838 -2.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1013 1.8913 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 -1.9064 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 0.8325 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 0.1564 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 0.1329 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 -2.7164 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -2.8255 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5211 -2.3120 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5663 2.4715 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8964 -1.9856 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 -0.3379 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3754 -0.6912 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9016 1.6755 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 1.8974 -2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 1.9188 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 -0.3011 2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5419 0.2431 2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7593 -0.1171 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 1.9872 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2685 1.9850 -3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 3.3720 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7033 2.0761 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4691 2.4316 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1102 2.3124 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 3.5780 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 27 1 0 0 0 0 4 24 1 0 0 0 0 4 55 1 0 0 0 0 5 24 2 0 0 0 0 6 28 2 0 0 0 0 7 12 2 0 0 0 0 7 19 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 46 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 32 1 0 0 0 0 13 24 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 28 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 30 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 25699332 > 1 > 1 49 35 22 12 46 23 44 45 18 30 38 21 40 43 16 25 13 27 32 50 6 9 37 24 14 26 17 8 42 48 10 33 7 5 15 29 36 20 34 39 4 19 28 47 41 31 2 11 3 > 39 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.2 14 0.08 15 -0.15 16 0.08 17 -0.15 18 0.04 19 0.23 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 0.66 25 -0.15 26 -0.15 27 0.28 28 0.57 29 0.3 3 -0.36 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 42 0.15 43 0.15 46 0.37 5 -0.57 55 0.5 6 -0.57 7 -0.57 8 -0.73 9 -0.09 > 11 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 24 anion 5 1 7 12 18 19 rings 6 10 14 15 16 17 20 rings 6 18 19 21 22 25 26 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0188240400000001 > 84.4 > 55.965 > 10 15 18130782365365448594 10162869 55 18186798111030428207 10165383 225 15697996345178972390 11315181 36 17489588949273595659 11456790 92 17095526175341206388 12107698 1 17240482498523357484 12166972 35 18260551082866842486 12236239 1 18336268951288366095 12516196 113 18202003192927116043 12539745 222 14490736924715012590 12664476 115 18130785660596771232 12838862 33 18337378375879535111 13560911 43 17458348537292385884 13914758 101 17095522864221790061 15183329 4 18271540728084572973 15840311 113 18342458154196975396 20105231 36 10375865312375649197 2026 5 12035714393731492896 22224240 67 18259981574472720794 23559900 14 13046237107895167398 23576562 1 13613653303049043827 24771293 8 17704357662900812945 27425 322 11167067269874059514 3004659 81 18335715918208248703 3178227 256 16732984224006068178 3383291 50 13623529039365218880 3411729 13 17917139628405937697 34797466 226 15985107405735027513 4149490 64 17458918149230102603 4325135 7 17346596370088787218 5104073 3 17386583473487264939 59682541 35 18410291427964555139 > 602.51 23.93 2.38 1.7 1.99 0.82 0.68 3.91 -10.13 -0.93 0.15 -3.84 1.01 -0.98 > 1266.782 > 340.8 > 2 5 10 $$$$