56951832 -OEChem-05052416063D 54 57 0 0 0 0 0 0 0999 V2000 7.3490 0.7679 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3453 2.5738 -1.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4843 -1.8818 1.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 1.4309 0.1839 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 1.0399 -0.4944 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 -1.3778 0.9773 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 1.4795 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 0.0420 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 2.2027 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1613 1.2241 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3984 0.0171 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 2.1273 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 1.2816 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 0.6345 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -0.4894 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 1.5499 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 1.2004 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2953 0.0386 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 -0.8571 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0328 2.0452 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6282 -0.2833 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -2.1102 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3594 1.7225 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6567 0.5596 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 -2.9750 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 -1.9766 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 -3.7062 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -2.7077 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 -3.5725 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 0.7768 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 2.4804 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -0.5374 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -0.4484 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 3.2542 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6799 1.8066 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 1.9654 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 0.2434 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7642 -1.0126 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 0.4152 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 2.5979 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6916 2.6518 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 2.2766 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 0.5736 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 1.6506 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -1.7819 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8269 2.9581 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8861 -1.1847 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1606 2.3785 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6897 0.3087 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -3.0872 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 -1.3514 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 -4.3792 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0804 -2.6109 -2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 -4.1429 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 44 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 6 45 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 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 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 56951832 > 1 > 8 56 20 19 85 87 28 44 21 73 43 18 38 25 68 67 52 71 15 78 4 57 12 80 79 63 48 6 24 34 26 64 30 42 86 37 74 2 54 82 81 76 17 14 46 13 61 66 16 23 60 89 9 27 40 45 35 88 10 69 62 5 31 36 51 50 53 83 65 77 7 58 75 59 11 84 72 70 41 3 49 32 39 33 55 1 47 22 29 > 39 1 -0.56 11 0.28 12 0.28 13 0.37 14 0.11 15 0.11 16 0.47 17 0.09 18 0.09 19 0.47 2 -0.57 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.81 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.6 7 0.27 8 0.27 9 0.27 > 8.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 1 4 8 9 11 12 rings 6 14 15 16 17 18 19 rings 6 17 18 20 21 23 24 rings 6 22 25 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 22 > 0365041800000008 > 92.3983 > 60.921 > 10050765 1 18123469372169963117 10190206 1 18127391561509582886 10369192 42 18335698364381939612 107951 10 18114180865447297018 11524674 6 18201998871741435214 11578080 2 16806991153249097799 12597179 24 18408604755631747147 13402501 40 18409450280078710116 13540713 4 18116433631823594429 15849732 13 18186802504607846836 15927050 60 18412258467094285550 15961568 22 18187645773822491501 20197701 30 18342458175139074922 20567600 254 18409727361271936356 22182313 1 18188791487051566147 23559900 14 17970363533174064055 249057 3 18411136953598752668 3298306 158 18411980252450439366 3411729 13 18337106774267773010 38695281 34 18202283606292933670 4093350 32 17560244609423397503 5104073 3 18189907414133882217 5265222 85 18193565682493092796 5385378 56 18340211799399398067 59755656 215 18408605829341721277 59755656 520 18131346453163086461 6669772 16 18131355198323481238 > 564.26 16.55 3.88 1.18 9.54 3.57 0.18 -13.85 -0.94 3.07 0.65 -0.19 0.55 2.25 > 1218.296 > 307.1 > 2 5 10 $$$$