@MOLECULE DB03646 134 133 1 SMALL USER_CHARGES @ATOM 1 O1 8.0891 6.0066 8.8051 O.3 1 noname -0.3733 2 C1 7.0566 6.9807 8.7655 C.3 1 noname 0.1039 3 C2 7.9265 5.1910 9.9561 C.3 1 noname 0.0475 4 C3 7.1283 7.8512 10.0216 C.3 1 noname 0.0752 5 C4 7.2318 7.8594 7.5253 C.3 1 noname 0.0717 6 C5 9.0389 4.1415 9.9987 C.3 1 noname -0.0270 7 O2 6.0959 8.8253 9.9821 O.3 1 noname -0.3785 8 O3 7.1652 7.0515 6.3595 O.3 1 noname -0.3935 9 C6 8.8638 3.2627 11.2389 C.3 1 noname -0.0421 10 C7 6.1625 9.6332 11.1479 C.3 1 noname 0.0471 11 C8 9.9762 2.2132 11.2815 C.3 1 noname -0.0506 12 C9 8.9355 4.1332 12.4950 C.3 1 noname -0.0624 13 C10 5.0500 10.6828 11.1053 C.3 1 noname -0.0270 14 C11 9.9045 1.3426 10.0253 C.3 1 noname -0.0528 15 C12 5.1218 11.5533 12.3614 C.3 1 noname -0.0421 16 C13 11.0169 0.2931 10.0680 C.3 1 noname -0.0507 17 C14 6.4811 12.2530 12.4201 C.3 1 noname -0.0506 18 C15 4.0093 12.6028 12.3188 C.3 1 noname -0.0624 19 C16 10.9452 -0.5774 8.8118 C.3 1 noname -0.0442 20 C17 6.5528 13.1236 13.6762 C.3 1 noname -0.0528 21 C18 11.1204 0.3013 7.5716 C.3 1 noname -0.0507 22 C19 12.0576 -1.6270 8.8544 C.3 1 noname -0.0625 23 C20 7.9122 13.8233 13.7349 C.3 1 noname -0.0507 24 C21 11.0486 -0.5692 6.3155 C.3 1 noname -0.0528 25 C22 7.9839 14.6938 14.9910 C.3 1 noname -0.0442 26 C23 11.2238 0.3095 5.0753 C.3 1 noname -0.0507 27 C24 9.3433 15.3936 15.0496 C.3 1 noname -0.0507 28 C25 6.8715 15.7434 14.9484 C.3 1 noname -0.0625 29 C26 11.1521 -0.5610 3.8192 C.3 1 noname -0.0442 30 C27 10.4557 14.3440 15.0923 C.3 1 noname -0.0528 31 C28 11.3272 0.3178 2.5790 C.3 1 noname -0.0507 32 C29 12.2645 -1.6105 3.8618 C.3 1 noname -0.0625 33 C30 11.8151 15.0437 15.1509 C.3 1 noname -0.0507 34 C31 10.2148 1.3673 2.5364 C.3 1 noname -0.0528 35 C32 12.9275 13.9942 15.1935 C.3 1 noname -0.0442 36 C33 10.3899 2.2461 1.2962 C.3 1 noname -0.0509 37 C34 12.8558 13.1237 13.9374 C.3 1 noname -0.0507 38 C35 14.2869 14.6939 15.2522 C.3 1 noname -0.0625 39 C36 9.2775 3.2956 1.2536 C.3 1 noname -0.0471 40 C37 13.9682 12.0741 13.9800 C.3 1 noname -0.0528 41 C38 9.4527 4.1744 0.0134 C.3 1 noname -0.0628 42 C39 9.3492 4.1661 2.5097 C.3 1 noname -0.0628 43 C40 13.8965 11.2036 12.7239 C.3 1 noname -0.0509 44 C41 15.0089 10.1540 12.7665 C.3 1 noname -0.0471 45 C42 14.9372 9.2835 11.5103 C.3 1 noname -0.0628 46 C43 16.3683 10.8538 12.8251 C.3 1 noname -0.0628 47 H1 6.1250 6.4162 8.7250 H 1 noname 0.0651 48 H2 8.0598 5.8590 10.8070 H 1 noname 0.0566 49 H3 6.9784 4.6725 9.8135 H 1 noname 0.0566 50 H4 6.9014 7.2217 10.8821 H 1 noname 0.0594 51 H5 8.0610 8.4145 9.9893 H 1 noname 0.0594 52 H6 6.3751 8.5306 7.4633 H 1 noname 0.0591 53 H7 8.2429 8.2662 7.5398 H 1 noname 0.0591 54 H8 8.8955 3.4955 9.1325 H 1 noname 0.0293 55 H9 9.9768 4.6820 10.1260 H 1 noname 0.0293 56 H10 7.1796 6.1251 6.6109 H 1 noname 0.2101 57 H11 7.8953 2.7642 11.1971 H 1 noname 0.0300 58 H12 5.9594 8.9596 11.9805 H 1 noname 0.0566 59 H13 7.1190 10.1524 11.0877 H 1 noname 0.0566 60 H14 10.9213 2.7543 11.2357 H 1 noname 0.0269 61 H15 9.7618 1.5616 12.1286 H 1 noname 0.0269 62 H16 8.9859 3.4949 13.3771 H 1 noname 0.0233 63 H17 9.8244 4.7625 12.4507 H 1 noname 0.0233 64 H18 8.0473 4.7625 12.5522 H 1 noname 0.0233 65 H19 5.2645 11.3344 10.2582 H 1 noname 0.0293 66 H20 4.1049 10.1416 11.1510 H 1 noname 0.0293 67 H21 8.9594 0.8015 10.0711 H 1 noname 0.0267 68 H22 10.1189 1.9942 9.1783 H 1 noname 0.0267 69 H23 4.9970 10.9273 13.2450 H 1 noname 0.0300 70 H24 11.9620 0.8342 10.0222 H 1 noname 0.0269 71 H25 10.8025 -0.3585 10.9150 H 1 noname 0.0269 72 H26 7.2324 11.4718 12.5353 H 1 noname 0.0269 73 H27 6.5242 12.9289 11.5660 H 1 noname 0.0269 74 H28 3.7243 12.8717 13.3359 H 1 noname 0.0233 75 H29 4.3663 13.4896 11.7951 H 1 noname 0.0233 76 H30 3.1448 12.1949 11.7951 H 1 noname 0.0233 77 H31 9.9768 -1.0759 8.7700 H 1 noname 0.0300 78 H32 5.8015 13.9048 13.5610 H 1 noname 0.0267 79 H33 6.5097 12.4477 14.5303 H 1 noname 0.0267 80 H34 10.2626 0.9731 7.5383 H 1 noname 0.0269 81 H35 12.1304 0.7088 7.6148 H 1 noname 0.0269 82 H36 12.3010 -1.8566 9.8918 H 1 noname 0.0233 83 H37 11.7215 -2.5334 8.3509 H 1 noname 0.0233 84 H38 12.9430 -1.2387 8.3509 H 1 noname 0.0233 85 H39 8.6635 13.0421 13.8501 H 1 noname 0.0269 86 H40 7.9553 14.4992 12.8808 H 1 noname 0.0269 87 H41 11.9063 -1.2410 6.3488 H 1 noname 0.0267 88 H42 10.0386 -0.9767 6.2723 H 1 noname 0.0267 89 H43 7.8591 14.0678 15.8745 H 1 noname 0.0300 90 H44 10.3661 0.9813 5.0420 H 1 noname 0.0269 91 H45 12.2338 0.7170 5.1185 H 1 noname 0.0269 92 H46 9.4585 15.9363 14.1114 H 1 noname 0.0269 93 H47 9.3804 15.9301 15.9977 H 1 noname 0.0269 94 H48 6.5865 16.0123 15.9655 H 1 noname 0.0233 95 H49 7.2285 16.6301 14.4246 H 1 noname 0.0233 96 H50 6.0070 15.3354 14.4246 H 1 noname 0.0233 97 H51 10.1836 -1.0595 3.7774 H 1 noname 0.0300 98 H52 10.3405 13.8013 16.0305 H 1 noname 0.0267 99 H53 10.4186 13.8075 14.1442 H 1 noname 0.0267 100 H54 12.2651 0.8583 2.7063 H 1 noname 0.0269 101 H55 11.1837 -0.3282 1.7128 H 1 noname 0.0269 102 H56 12.5078 -1.8401 4.8992 H 1 noname 0.0233 103 H57 11.9283 -2.5170 3.3583 H 1 noname 0.0233 104 H58 13.1498 -1.2223 3.3583 H 1 noname 0.0233 105 H59 11.9303 15.5865 14.2127 H 1 noname 0.0269 106 H60 11.8522 15.5803 16.0990 H 1 noname 0.0269 107 H61 9.2769 0.8267 2.4090 H 1 noname 0.0267 108 H62 10.3583 2.0133 3.4025 H 1 noname 0.0267 109 H63 12.8027 13.3682 16.0771 H 1 noname 0.0300 110 H64 11.3278 2.7866 1.4235 H 1 noname 0.0269 111 H65 10.2465 1.6001 0.4300 H 1 noname 0.0269 112 H66 11.9107 12.5825 13.9831 H 1 noname 0.0269 113 H67 13.0702 13.7753 13.0903 H 1 noname 0.0269 114 H68 14.5747 14.8421 16.2930 H 1 noname 0.0233 115 H69 15.0345 14.0778 14.7526 H 1 noname 0.0233 116 H70 14.2199 15.6604 14.7526 H 1 noname 0.0233 117 H71 8.3091 2.7971 1.2118 H 1 noname 0.0297 118 H72 14.9133 12.6153 13.9343 H 1 noname 0.0267 119 H73 13.7538 11.4225 14.8271 H 1 noname 0.0267 120 H74 9.5768 3.5418 -0.8655 H 1 noname 0.0233 121 H75 8.5718 4.8037 -0.1134 H 1 noname 0.0233 122 H76 10.3342 4.8037 0.1356 H 1 noname 0.0233 123 H77 9.3996 3.5278 3.3918 H 1 noname 0.0233 124 H78 10.2381 4.7954 2.4654 H 1 noname 0.0233 125 H79 8.4611 4.7954 2.5669 H 1 noname 0.0233 126 H80 12.9514 10.6624 12.7696 H 1 noname 0.0269 127 H81 14.1110 11.8552 11.8768 H 1 noname 0.0269 128 H82 14.8841 9.5280 13.6500 H 1 noname 0.0297 129 H83 14.9535 8.2317 11.7958 H 1 noname 0.0233 130 H84 14.0150 9.4993 10.9709 H 1 noname 0.0233 131 H85 15.7920 9.4993 10.8694 H 1 noname 0.0233 132 H86 16.6561 11.0019 13.8660 H 1 noname 0.0233 133 H87 17.1159 10.2377 12.3256 H 1 noname 0.0233 134 H88 16.3013 11.8203 12.3256 H 1 noname 0.0233 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 1 11 9 12 1 12 10 13 1 13 11 14 1 14 13 15 1 15 14 16 1 16 15 17 1 17 15 18 1 18 16 19 1 19 17 20 1 20 19 21 1 21 19 22 1 22 20 23 1 23 21 24 1 24 23 25 1 25 24 26 1 26 25 27 1 27 25 28 1 28 26 29 1 29 27 30 1 30 29 31 1 31 29 32 1 32 30 33 1 33 31 34 1 34 33 35 1 35 34 36 1 36 35 37 1 37 35 38 1 38 36 39 1 39 37 40 1 40 39 41 1 41 39 42 1 42 40 43 1 43 43 44 1 44 44 45 1 45 44 46 1 46 2 47 1 47 3 48 1 48 3 49 1 49 4 50 1 50 4 51 1 51 5 52 1 52 5 53 1 53 6 54 1 54 6 55 1 55 8 56 1 56 9 57 1 57 10 58 1 58 10 59 1 59 11 60 1 60 11 61 1 61 12 62 1 62 12 63 1 63 12 64 1 64 13 65 1 65 13 66 1 66 14 67 1 67 14 68 1 68 15 69 1 69 16 70 1 70 16 71 1 71 17 72 1 72 17 73 1 73 18 74 1 74 18 75 1 75 18 76 1 76 19 77 1 77 20 78 1 78 20 79 1 79 21 80 1 80 21 81 1 81 22 82 1 82 22 83 1 83 22 84 1 84 23 85 1 85 23 86 1 86 24 87 1 87 24 88 1 88 25 89 1 89 26 90 1 90 26 91 1 91 27 92 1 92 27 93 1 93 28 94 1 94 28 95 1 95 28 96 1 96 29 97 1 97 30 98 1 98 30 99 1 99 31 100 1 100 31 101 1 101 32 102 1 102 32 103 1 103 32 104 1 104 33 105 1 105 33 106 1 106 34 107 1 107 34 108 1 108 35 109 1 109 36 110 1 110 36 111 1 111 37 112 1 112 37 113 1 113 38 114 1 114 38 115 1 115 38 116 1 116 39 117 1 117 40 118 1 118 40 119 1 119 41 120 1 120 41 121 1 121 41 122 1 122 42 123 1 123 42 124 1 124 42 125 1 125 43 126 1 126 43 127 1 127 44 128 1 128 45 129 1 129 45 130 1 130 45 131 1 131 46 132 1 132 46 133 1 133 46 134 1 @SUBSTRUCTURE 1 noname 1