@MOLECULE DB04298 72 75 1 SMALL USER_CHARGES @ATOM 1 S1 -0.6594 -1.0616 1.7051 S.3 1 noname -0.0672 2 C1 0.3617 -0.0762 0.7689 C.2 1 noname 0.0975 3 C2 -2.3078 -0.6247 1.4141 C.2 1 noname -0.0622 4 C3 0.7039 -0.5514 -0.5659 C.2 1 noname 0.1245 5 C4 0.7806 1.0671 1.3213 C.2 1 noname 0.0273 6 C5 -3.3314 -1.2968 2.0719 C.2 1 noname -0.0364 7 C6 -2.6088 0.3984 0.5226 C.2 1 noname -0.0402 8 O1 0.1152 -1.4631 -1.1862 O.2 1 noname -0.2494 9 O2 1.8398 0.2065 -1.0571 O.3 1 noname -0.1966 10 O3 0.4231 1.3198 2.5666 O.3 1 noname -0.2849 11 C7 1.6055 2.0499 0.6363 C.3 1 noname 0.0252 12 C8 -4.6559 -0.9458 1.8382 C.2 1 noname -0.0652 13 C9 -3.0154 -2.3714 3.0084 C.3 1 noname 0.0217 14 C10 -3.9332 0.7494 0.2889 C.2 1 noname -0.0668 15 C11 1.8679 1.6649 -0.8622 C.3 1 noname 0.0875 16 C12 -4.9568 0.0773 0.9467 C.2 1 noname -0.0337 17 C13 -2.8413 -1.7894 4.4126 C.3 1 noname -0.0560 18 C14 -4.1551 -3.3921 3.0170 C.3 1 noname -0.0560 19 C15 -1.7184 -3.0589 2.5769 C.3 1 noname -0.0560 20 C16 -4.2493 1.8240 -0.6476 C.3 1 noname 0.0005 21 C17 3.3029 2.1685 -1.2182 C.3 1 noname -0.0110 22 C18 0.8088 2.4547 -1.7014 C.3 1 noname -0.0185 23 N1 -6.2337 0.4157 0.7213 N.3 1 noname -0.1554 24 C19 4.4523 1.5348 -0.4135 C.3 1 noname -0.0476 25 C20 3.8262 1.9303 -2.6492 C.3 1 noname -0.0476 26 C21 0.9407 3.9510 -1.4109 C.3 1 noname -0.0251 27 C22 5.6956 2.0809 -1.0995 C.3 1 noname -0.0529 28 C23 5.3341 2.1715 -2.5820 C.3 1 noname -0.0529 29 C24 -0.0473 4.6877 -2.1937 C.2 1 noname -0.0668 30 C25 -0.1195 6.0724 -2.0957 C.2 1 noname -0.0480 31 C26 -0.9156 4.0044 -3.0370 C.2 1 noname -0.0480 32 C27 -1.0601 6.7737 -2.8410 C.2 1 noname -0.0314 33 C28 -1.8562 4.7058 -3.7824 C.2 1 noname -0.0314 34 C29 -1.9285 6.0904 -3.6843 C.2 1 noname -0.0019 35 O4 -2.8420 6.7716 -4.4082 O.3 1 noname -0.2861 36 H1 -1.8061 0.9254 0.0068 H 1 noname 0.0637 37 H2 0.2886 0.4926 3.0350 H 1 noname 0.2177 38 H3 1.0112 2.9636 0.6418 H 1 noname 0.0367 39 H4 2.5631 2.0195 1.1561 H 1 noname 0.0367 40 H5 -5.4586 -1.4728 2.3540 H 1 noname 0.0642 41 H6 -2.7519 -2.6017 5.1340 H 1 noname 0.0239 42 H7 -1.9408 -1.1760 4.4427 H 1 noname 0.0239 43 H8 -3.7073 -1.1760 4.6616 H 1 noname 0.0239 44 H9 -4.4215 -3.6306 4.0467 H 1 noname 0.0239 45 H10 -5.0217 -2.9734 2.5052 H 1 noname 0.0239 46 H11 -3.8342 -4.2994 2.5052 H 1 noname 0.0239 47 H12 -1.1543 -3.3579 3.4604 H 1 noname 0.0239 48 H13 -1.9552 -3.9406 1.9814 H 1 noname 0.0239 49 H14 -1.1216 -2.3679 1.9814 H 1 noname 0.0239 50 H15 -4.5140 2.7237 -0.0922 H 1 noname 0.0280 51 H16 -3.3812 2.0263 -1.2748 H 1 noname 0.0280 52 H17 -5.0888 1.5241 -1.2748 H 1 noname 0.0280 53 H18 3.1207 3.2230 -1.0112 H 1 noname 0.0332 54 H19 1.0666 2.3216 -2.7521 H 1 noname 0.0300 55 H20 -0.1754 2.1568 -1.3398 H 1 noname 0.0300 56 H21 -6.4908 1.3887 0.6364 H 1 noname 0.1242 57 H22 -6.9389 -0.3023 0.6364 H 1 noname 0.1242 58 H23 4.4234 1.9373 0.5991 H 1 noname 0.0270 59 H24 4.4273 0.4567 -0.5723 H 1 noname 0.0270 60 H25 3.6740 0.8775 -2.8873 H 1 noname 0.0270 61 H26 3.4002 2.7013 -3.2911 H 1 noname 0.0270 62 H27 0.6730 4.1083 -0.3660 H 1 noname 0.0317 63 H28 1.9150 4.2731 -1.7784 H 1 noname 0.0317 64 H29 5.8542 3.0955 -0.7341 H 1 noname 0.0267 65 H30 6.4833 1.3347 -0.9953 H 1 noname 0.0267 66 H31 5.8240 1.3425 -3.0926 H 1 noname 0.0267 67 H32 5.5190 3.1961 -2.9048 H 1 noname 0.0267 68 H33 0.5614 6.6082 -1.4344 H 1 noname 0.0626 69 H34 -0.8590 2.9186 -3.1139 H 1 noname 0.0626 70 H35 -1.1167 7.8595 -2.7642 H 1 noname 0.0650 71 H36 -2.5372 4.1700 -4.4437 H 1 noname 0.0650 72 H37 -3.4476 7.2232 -3.8158 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 7 14 2 14 9 15 1 15 11 15 1 16 12 16 2 17 13 17 1 18 13 18 1 19 13 19 1 20 14 20 1 21 14 16 1 22 15 21 1 23 15 22 1 24 16 23 1 25 21 24 1 26 21 25 1 27 22 26 1 28 24 27 1 29 25 28 1 30 26 29 1 31 27 28 1 32 29 30 2 33 29 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 7 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 20 52 1 56 21 53 1 57 22 54 1 58 22 55 1 59 23 56 1 60 23 57 1 61 24 58 1 62 24 59 1 63 25 60 1 64 25 61 1 65 26 62 1 66 26 63 1 67 27 64 1 68 27 65 1 69 28 66 1 70 28 67 1 71 30 68 1 72 31 69 1 73 32 70 1 74 33 71 1 75 35 72 1 @SUBSTRUCTURE 1 noname 1