@MOLECULE DB00912 69 71 1 SMALL USER_CHARGES @ATOM 1 O1 7.5167 -4.8397 7.2186 O.2 1 noname -0.2570 2 C1 7.1740 -3.7172 7.6935 C.2 1 noname 0.0938 3 O2 7.7349 -3.5603 8.9319 O.3 1 noname -0.2173 4 C2 6.3217 -2.7501 7.0052 C.2 1 noname 0.0226 5 C3 5.8362 -1.4307 7.4446 C.2 1 noname 0.0507 6 C4 5.9565 -3.2359 5.7133 C.2 1 noname 0.0033 7 O3 5.9970 -0.6158 8.5773 O.3 1 noname -0.2653 8 C5 4.9716 -0.6821 6.5782 C.2 1 noname -0.0072 9 C6 5.1286 -2.4554 4.9124 C.2 1 noname -0.0483 10 C7 6.7710 -0.9232 9.7490 C.3 1 noname 0.0506 11 C8 4.6070 -1.2052 5.3129 C.2 1 noname -0.0179 12 C9 6.6762 0.2371 10.7417 C.3 1 noname -0.0410 13 C10 3.6891 -0.4839 4.3503 C.3 1 noname 0.0465 14 C11 3.2490 -1.0960 3.0432 C.2 1 noname 0.0415 15 O4 3.1943 -2.3555 2.9405 O.2 1 noname -0.2949 16 N1 2.8579 -0.3463 1.9548 N.3 1 noname -0.0738 17 C12 2.3816 -0.9027 0.7089 C.3 1 noname 0.0410 18 C13 1.3621 -0.1033 -0.0376 C.2 1 noname -0.0548 19 C14 3.5380 -1.5379 -0.1213 C.3 1 noname -0.0307 20 C15 -0.0626 -0.3642 0.1350 C.2 1 noname -0.0250 21 C16 1.8036 0.9621 -0.9058 C.2 1 noname -0.0553 22 C17 2.9760 -2.1087 -1.4249 C.3 1 noname -0.0453 23 N2 -0.6094 -1.2782 1.0499 N.3 1 noname -0.1329 24 C18 -1.0032 0.3880 -0.6485 C.2 1 noname -0.0654 25 C19 0.8468 1.7183 -1.6380 C.2 1 noname -0.0893 26 C20 4.1110 -2.7321 -2.2397 C.3 1 noname -0.0627 27 C21 1.9308 -3.1790 -1.1042 C.3 1 noname -0.0627 28 C22 -0.2607 -2.6982 0.9903 C.3 1 noname 0.0031 29 C23 -1.6007 -0.8561 2.0531 C.3 1 noname 0.0031 30 C24 -0.5433 1.4164 -1.5145 C.2 1 noname -0.0641 31 C25 -1.3881 -3.7159 1.3578 C.3 1 noname -0.0400 32 C26 -2.9369 -1.6639 1.9606 C.3 1 noname -0.0400 33 C27 -2.8088 -3.0770 1.3014 C.3 1 noname -0.0508 34 H1 7.9088 -4.4228 9.3160 H 1 noname 0.2216 35 H2 6.3079 -4.1980 5.3404 H 1 noname 0.0632 36 H3 4.5887 0.2917 6.8836 H 1 noname 0.0653 37 H4 4.8767 -2.8414 3.9246 H 1 noname 0.0625 38 H5 6.2893 -1.7900 10.2014 H 1 noname 0.0568 39 H6 7.8049 -0.9892 9.4103 H 1 noname 0.0568 40 H7 6.7080 -0.1519 11.7594 H 1 noname 0.0254 41 H8 7.5135 0.9175 10.5865 H 1 noname 0.0254 42 H9 5.7395 0.7725 10.5865 H 1 noname 0.0254 43 H10 2.7609 -0.3652 4.9094 H 1 noname 0.0411 44 H11 4.2600 0.3944 4.0490 H 1 noname 0.0411 45 H12 2.9231 0.6543 2.0755 H 1 noname 0.1316 46 H13 1.7150 -1.6864 1.0688 H 1 noname 0.0521 47 H14 4.2117 -0.7289 -0.4035 H 1 noname 0.0289 48 H15 3.9144 -2.3863 0.4503 H 1 noname 0.0289 49 H16 2.8631 1.1965 -1.0088 H 1 noname 0.0626 50 H17 2.5117 -1.3086 -2.0014 H 1 noname 0.0298 51 H18 -2.0708 0.1775 -0.5856 H 1 noname 0.0639 52 H19 1.1776 2.5258 -2.2911 H 1 noname 0.0622 53 H20 4.8603 -3.1437 -1.5634 H 1 noname 0.0233 54 H21 3.7122 -3.5285 -2.8681 H 1 noname 0.0233 55 H22 4.5692 -1.9684 -2.8681 H 1 noname 0.0233 56 H23 1.8330 -3.2791 -0.0232 H 1 noname 0.0233 57 H24 0.9706 -2.8884 -1.5305 H 1 noname 0.0233 58 H25 2.2441 -4.1320 -1.5305 H 1 noname 0.0233 59 H26 -0.0236 -2.8644 -0.0606 H 1 noname 0.0434 60 H27 0.5151 -2.8081 1.7480 H 1 noname 0.0434 61 H28 -1.1461 -1.0945 3.0147 H 1 noname 0.0434 62 H29 -1.8319 0.1789 1.8012 H 1 noname 0.0434 63 H30 -1.2704 1.9842 -2.0950 H 1 noname 0.0623 64 H31 -1.3704 -4.4819 0.5825 H 1 noname 0.0280 65 H32 -1.2216 -3.9906 2.3994 H 1 noname 0.0280 66 H33 -3.2402 -1.8476 2.9913 H 1 noname 0.0280 67 H34 -3.5820 -1.0881 1.2970 H 1 noname 0.0280 68 H35 -3.0164 -2.9255 0.2421 H 1 noname 0.0267 69 H36 -3.4458 -3.7346 1.8930 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 11 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 17 16 1 18 17 18 1 19 17 19 1 20 18 20 2 21 18 21 1 22 19 22 1 23 20 23 1 24 20 24 1 25 21 25 2 26 22 26 1 27 22 27 1 28 23 28 1 29 23 29 1 30 24 30 2 31 25 30 1 32 28 31 1 33 29 32 1 34 31 33 1 35 32 33 1 36 3 34 1 37 6 35 1 38 8 36 1 39 9 37 1 40 10 38 1 41 10 39 1 42 12 40 1 43 12 41 1 44 12 42 1 45 13 43 1 46 13 44 1 47 16 45 1 48 17 46 1 49 19 47 1 50 19 48 1 51 21 49 1 52 22 50 1 53 24 51 1 54 25 52 1 55 26 53 1 56 26 54 1 57 26 55 1 58 27 56 1 59 27 57 1 60 27 58 1 61 28 59 1 62 28 60 1 63 29 61 1 64 29 62 1 65 30 63 1 66 31 64 1 67 31 65 1 68 32 66 1 69 32 67 1 70 33 68 1 71 33 69 1 @SUBSTRUCTURE 1 noname 1