6335986 -OEChem-05181305413D 45 47 0 1 0 0 0 0 0999 V2000 -1.3230 0.8122 -2.0550 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -3.3478 0.4310 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 0.6863 2.5585 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8620 -0.3060 -1.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4436 -0.0340 2.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 -1.8312 1.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 1.5308 1.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8078 2.6599 -0.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 0.7575 0.5235 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 1.3144 -0.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 1.2998 -0.6469 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -1.4199 -0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 -3.5842 -1.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 1.7012 -0.4953 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2577 1.9024 0.3553 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9878 1.0407 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 -0.0646 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -0.2776 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 0.2915 -2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8530 -1.1099 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 -0.7630 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 1.1942 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2857 0.5604 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -0.8919 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0618 -1.0402 -1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 -1.7477 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -2.7247 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 3.3914 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 2.5877 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1142 2.9421 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 1.1478 -2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -0.4659 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 0.9788 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6155 -1.9456 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2254 -1.5381 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 -0.4652 3.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7964 -0.3670 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4639 -1.4156 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8785 -1.8700 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 -1.5502 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2364 -3.2577 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 -4.5864 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 3.0835 -2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 4.4536 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7759 3.2435 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 21 1 0 0 0 0 5 36 1 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 10 33 1 0 0 0 0 11 23 2 0 0 0 0 12 24 1 0 0 0 0 12 27 2 0 0 0 0 13 27 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 6335986 > 1 > 1 5 30 23 8 28 21 13 22 26 38 34 27 29 33 37 17 16 25 19 12 15 32 10 9 18 6 36 14 11 24 2 4 35 31 20 3 7 > 33 1 -0.45 10 -0.65 11 -0.51 12 -0.57 13 -0.88 14 0.44 15 0.28 16 0.58 17 0.12 18 -0.28 19 0.37 2 -0.08 20 0.42 21 0.71 22 0.63 23 0.54 24 0.14 25 0.28 26 -0.11 27 0.46 28 0.28 3 -0.57 33 0.37 36 0.5 4 -0.56 40 0.15 41 0.4 42 0.4 5 -0.65 6 -0.57 7 -0.57 8 -0.22 9 -0.39 > 8.6 > 13 1 10 donor 1 11 acceptor 1 13 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 12 13 27 cation 3 5 6 21 anion 4 9 14 15 16 rings 5 2 12 24 26 27 rings 6 1 9 14 17 18 19 rings > 28 > 2 > 0 > 1 > 0 > 0 > 1 > 4 > 0060ADF200000001 > 67.1533 > 66.288 > 10319926 262 14261363435482282311 10498660 4 15647060339055219878 11135926 11 18338528555131149804 12596602 18 16630522942799953586 12633257 1 17346326963822426715 12788726 201 17489595575342444697 13533116 47 18272925051213808983 13911987 19 18046642367247614628 14790565 3 16589962981781572285 15475509 8 17895467026347083901 15537594 2 17988658414184869712 17349148 13 16486972942819684149 19319366 153 18128532850943603628 20645477 70 18336254700248676788 20693207 138 17894925000899035582 21033650 10 16008754563205655044 21344244 181 18260822709938062275 22849339 104 16950568800793921723 235170 7 17749110014896034660 23557571 272 16878234154835818644 23559900 14 17894636954501068956 23598288 3 17559956506953868704 2838139 119 8142090857655683315 345986 75 17203603792132860251 34797466 226 17822562898212328413 46194498 28 18114170943724410956 58260988 647 18411978053791583391 59682541 52 18339343250429365981 70251023 43 18339917113245813362 7970288 3 17987512620095793486 960060 61 18410287034302623237 9709674 26 18260831462584928464 > 523.8 13.46 3.46 2.14 7.48 0.97 0.56 6.78 -6.74 -7.9 -0.78 2.71 -0.11 0.03 > 1085.172 > 302.1 > 2 5 10 $$$$