@MOLECULE 90475575 79 79 1 SMALL USER_CHARGES @ATOM 1 O1 0.5130 0.1047 0.2901 O.3 1 noname -0.3738 2 O2 1.7965 -4.3118 -0.1434 O.2 1 noname -0.2965 3 N1 2.3233 -2.1861 -0.0504 N.3 1 noname -0.0764 4 N2 0.3684 2.0034 -1.9474 N.3 1 noname -0.3117 5 C1 1.3067 -0.1623 -0.9157 C.3 1 noname 0.0858 6 C2 2.6465 -0.8865 -0.5361 C.3 1 noname 0.0412 7 C3 1.4977 1.0223 -1.9157 C.3 1 noname 0.0232 8 C4 3.5112 -0.1205 0.4949 C.3 1 noname -0.0376 9 C5 2.2258 -1.3040 -10.7590 C.3 1 noname -0.0533 10 C6 2.1339 -1.9713 -12.1327 C.3 1 noname -0.0533 11 C7 2.1039 -2.3677 -9.6660 C.3 1 noname -0.0533 12 C8 2.2558 -0.9076 -13.2256 C.3 1 noname -0.0533 13 C9 2.1958 -1.7003 -8.2923 C.3 1 noname -0.0533 14 C10 2.1639 -1.5750 -14.5993 C.3 1 noname -0.0533 15 C11 2.0739 -2.7640 -7.1994 C.3 1 noname -0.0533 16 C12 2.1658 -2.0967 -5.8256 C.3 1 noname -0.0533 17 C13 2.2858 -0.5112 -15.6923 C.3 1 noname -0.0533 18 C14 2.0439 -3.1604 -4.7327 C.3 1 noname -0.0528 19 C15 -0.7066 1.9089 -0.9157 C.3 1 noname 0.0189 20 C16 -0.2075 1.3537 0.4357 C.3 1 noname 0.0597 21 C17 2.1939 -1.1786 -17.0660 C.3 1 noname -0.0530 22 C18 2.1358 -2.4930 -3.3590 C.3 1 noname -0.0450 23 C19 2.3158 -0.1149 -18.1589 C.3 1 noname -0.0509 24 C20 2.0135 -3.5607 -2.2619 C.3 1 noname 0.0212 25 C21 2.0570 -3.2936 -0.8094 C.2 1 noname 0.0388 26 C22 2.2239 -0.7823 -19.5326 C.3 1 noname -0.0471 27 C23 4.8077 -0.8927 0.7471 C.3 1 noname -0.0638 28 C24 2.3458 0.2815 -20.6256 C.3 1 noname -0.0628 29 C25 0.8771 -1.4962 -19.6637 C.3 1 noname -0.0628 30 H1 0.6755 -0.8419 -1.4682 H 1 noname 0.0633 31 H2 3.2763 -1.0069 -1.4020 H 1 noname 0.0496 32 H3 1.6648 0.6282 -2.9181 H 1 noname 0.0455 33 H4 2.3657 1.5771 -1.5595 H 1 noname 0.0455 34 H5 2.9595 -0.0215 1.4297 H 1 noname 0.0281 35 H6 3.7480 0.8700 0.1061 H 1 noname 0.0281 36 H7 1.4186 -0.5793 -10.6523 H 1 noname 0.0266 37 H8 3.1854 -0.7954 -10.6656 H 1 noname 0.0266 38 H9 1.1744 -2.4799 -12.2261 H 1 noname 0.0266 39 H10 2.9412 -2.6960 -12.2393 H 1 noname 0.0266 40 H11 1.1444 -2.8763 -9.7594 H 1 noname 0.0266 41 H12 2.9112 -3.0923 -9.7726 H 1 noname 0.0266 42 H13 1.4486 -0.1829 -13.1190 H 1 noname 0.0266 43 H14 3.2154 -0.3990 -13.1322 H 1 noname 0.0266 44 H15 1.3886 -0.9756 -8.1857 H 1 noname 0.0266 45 H16 3.1554 -1.1917 -8.1989 H 1 noname 0.0266 46 H17 1.2044 -2.0836 -14.6927 H 1 noname 0.0266 47 H18 2.9712 -2.2996 -14.7059 H 1 noname 0.0266 48 H19 1.1144 -3.2726 -7.2927 H 1 noname 0.0266 49 H20 2.8812 -3.4887 -7.3060 H 1 noname 0.0266 50 H21 2.2421 -2.2942 0.9207 H 1 noname 0.1314 51 H22 1.3586 -1.3720 -5.7190 H 1 noname 0.0266 52 H23 3.1254 -1.5881 -5.7322 H 1 noname 0.0266 53 H24 1.4786 0.2134 -15.5857 H 1 noname 0.0266 54 H25 3.2454 -0.0026 -15.5989 H 1 noname 0.0266 55 H26 1.0844 -3.6690 -4.8261 H 1 noname 0.0267 56 H27 2.8512 -3.8850 -4.8393 H 1 noname 0.0267 57 H28 -1.5152 1.2812 -1.2901 H 1 noname 0.0451 58 H29 -1.1665 2.8861 -0.7684 H 1 noname 0.0451 59 H30 1.2344 -1.6872 -17.1594 H 1 noname 0.0266 60 H31 3.0012 -1.9033 -17.1726 H 1 noname 0.0266 61 H32 -1.0559 1.2079 1.1043 H 1 noname 0.0579 62 H33 0.5020 2.0808 0.8308 H 1 noname 0.0579 63 H34 -0.0526 2.0083 -2.8786 H 1 noname 0.1224 64 H35 1.3286 -1.7684 -3.2524 H 1 noname 0.0271 65 H36 3.0954 -1.9844 -3.2656 H 1 noname 0.0271 66 H37 1.5086 0.6098 -18.0523 H 1 noname 0.0269 67 H38 3.2754 0.3937 -18.0655 H 1 noname 0.0269 68 H39 1.1723 -4.2168 -2.4856 H 1 noname 0.0361 69 H40 2.8433 -4.2497 -2.4197 H 1 noname 0.0361 70 H41 3.0312 -1.5069 -19.6393 H 1 noname 0.0297 71 H42 5.4165 -0.3535 1.4729 H 1 noname 0.0231 72 H43 4.5710 -1.8831 1.1359 H 1 noname 0.0231 73 H44 5.3594 -0.9917 -0.1877 H 1 noname 0.0231 74 H45 0.8116 -1.9716 -20.6424 H 1 noname 0.0233 75 H46 0.0699 -0.7715 -19.5571 H 1 noname 0.0233 76 H47 0.7902 -2.2540 -18.8851 H 1 noname 0.0233 77 H48 2.2804 -0.1940 -21.6042 H 1 noname 0.0233 78 H49 1.5386 1.0061 -20.5190 H 1 noname 0.0233 79 H50 3.3054 0.7901 -20.5322 H 1 noname 0.0233 @BOND 1 1 5 1 2 1 20 1 3 2 25 2 4 3 6 1 5 3 25 1 6 3 50 1 7 4 7 1 8 4 19 1 9 4 63 1 10 5 6 1 11 5 7 1 12 5 30 1 13 6 8 1 14 6 31 1 15 7 32 1 16 7 33 1 17 8 27 1 18 8 34 1 19 8 35 1 20 9 10 1 21 9 11 1 22 9 36 1 23 9 37 1 24 10 12 1 25 10 38 1 26 10 39 1 27 11 13 1 28 11 40 1 29 11 41 1 30 12 14 1 31 12 42 1 32 12 43 1 33 13 15 1 34 13 44 1 35 13 45 1 36 14 17 1 37 14 46 1 38 14 47 1 39 15 16 1 40 15 48 1 41 15 49 1 42 16 18 1 43 16 51 1 44 16 52 1 45 17 21 1 46 17 53 1 47 17 54 1 48 18 22 1 49 18 55 1 50 18 56 1 51 19 20 1 52 19 57 1 53 19 58 1 54 20 61 1 55 20 62 1 56 21 23 1 57 21 59 1 58 21 60 1 59 22 24 1 60 22 64 1 61 22 65 1 62 23 26 1 63 23 66 1 64 23 67 1 65 24 25 1 66 24 68 1 67 24 69 1 68 26 28 1 69 26 29 1 70 26 70 1 71 27 71 1 72 27 72 1 73 27 73 1 74 28 77 1 75 28 78 1 76 28 79 1 77 29 74 1 78 29 75 1 79 29 76 1 @SUBSTRUCTURE 1 noname 1