2963529 -OEChem-04242420523D 44 46 0 0 0 0 0 0 0999 V2000 0.6097 -2.1372 1.2357 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -3.5577 1.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 -1.6547 2.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -3.1055 0.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 4.3548 0.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 1.2599 -0.9299 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3115 1.5751 0.9295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 -1.2164 0.6371 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 0.9372 -0.1301 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1343 0.5740 -1.2283 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 -1.6564 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 0.2093 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -1.8929 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -0.5620 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 -2.3873 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2029 0.8608 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 0.9509 1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -1.0334 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -0.1841 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -2.0095 -1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 2.2539 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 2.3440 1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 2.9954 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -0.9080 -1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1162 -0.6884 -1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0278 -0.5986 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 0.1173 -2.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 0.2031 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 4.9561 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -0.0059 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -3.2417 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 0.2961 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 0.4537 2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 -2.5719 -2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 2.6950 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 2.9162 2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 -0.6425 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 -1.0257 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0043 -0.8647 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2633 0.4264 -3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8240 0.5802 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 6.0403 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 4.6776 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 4.7419 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 4 13 2 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 27 2 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 24 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 26 28 2 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 M CHG 2 6 -1 9 1 M END > 2963529 > 0.8 > 1 21 36 60 22 45 54 48 12 71 52 66 51 16 3 57 67 39 49 56 2 47 17 63 37 70 11 15 53 18 35 31 64 10 25 69 7 65 28 33 4 14 29 20 58 23 34 19 5 41 59 8 43 6 68 55 26 27 40 13 61 50 9 44 32 38 42 30 46 24 62 > 41 1 1.45 10 -0.62 11 -0.01 12 0.2 13 0.72 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.13 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.16 29 0.28 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.36 6 -0.52 7 -0.52 8 -0.57 9 0.91 > 7 > 11 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 6 10 18 25 26 27 28 rings 6 11 14 15 19 20 24 rings 6 12 16 17 21 22 23 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002D384900000001 > 103.5231 > 55.934 > 104564 63 17981880848981861131 10498660 4 18408043991769031266 10675989 125 18046329852362160373 10838868 49 17175966506612866440 10871710 139 18195543501509831017 10906281 52 18265912413344375736 11112241 14 17200216333972686912 11578080 2 14347516850235239620 12035759 4 18192151486626135535 12160290 23 17696459690553070961 12788726 201 18267859489175022581 13149001 5 18190744339291712867 13642711 20 18191841548669124340 13681431 1 18200018668485227141 13911987 19 18260557752713780518 140371 6 18340219599282124932 14068700 675 17686014398255502330 14251757 17 18115014234730611053 14713325 29 16597325645651622181 14790565 3 18196376905923374105 14840074 17 17703800231663648053 14955137 171 18266484107967139899 15081414 286 18340497728442050977 15210252 30 18334570222633874501 15324884 4 17769101477732312354 15664445 248 18339911684418240064 17876694 64 17319820921015768498 18785283 64 17975428111470069401 19765921 60 17530961380301956243 20600515 1 18268688641085315171 20715895 44 17968082089105380597 21285901 2 17774160085422533191 2132832 1 17901368023037075018 22907989 373 17840302221030339349 23419403 2 17103998140082163035 23558518 356 18047201756276780618 23559900 14 18271527619295934856 26353 1 18271792519793299413 3298306 158 17473268051182935132 34934 24 18411696603893599607 394222 165 17168136798031942650 46194498 28 18123176073126843983 465052 167 12175331565605359151 469060 322 17096392621053409633 57307002 19 18054487365552902960 70251023 43 18127975196073525919 7226269 152 18261669363602117080 > 550.5 8.61 4.58 1.81 0.96 5.13 0.05 -0.72 -4.23 0.34 0.46 -0.14 -0.47 0.16 > 1182.738 > 302.9 > 2 5 10 $$$$