@MOLECULE DB07574 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 2.6107 4.5448 -1.3383 S.3 1 noname -0.1698 2 C1 1.4291 4.8738 -0.0209 C.3 1 noname 0.0642 3 C2 0.5532 3.7178 0.1471 C.2 1 noname 0.0441 4 O1 0.5133 3.1179 1.2430 O.2 1 noname -0.2931 5 N1 -0.2080 3.3000 -0.8735 N.3 1 noname -0.0721 6 C3 -1.1061 2.1148 -0.7012 C.3 1 noname 0.0403 7 C4 -0.5744 0.7143 -1.0189 C.2 1 noname -0.0002 8 C5 -2.4167 2.6227 -1.3651 C.3 1 noname -0.0290 9 C6 -1.4189 -0.4805 -0.9774 C.2 1 noname -0.0148 10 C7 0.8110 0.7405 -1.4024 C.2 1 noname 0.0494 11 C8 -3.3806 1.6250 -2.0222 C.3 1 noname -0.0252 12 C9 -2.8721 -0.4966 -0.6598 C.2 1 noname -0.0118 13 C10 -0.9529 -1.7857 -1.3568 C.2 1 noname -0.0219 14 C11 1.7100 -0.2737 -1.8002 C.2 1 noname 0.0945 15 C12 -3.8054 0.4662 -1.2260 C.2 1 noname -0.0362 16 C13 -3.4930 -1.6057 0.0563 C.2 1 noname 0.0453 17 C14 0.2761 -2.3344 -1.7423 C.2 1 noname 0.0070 18 O2 2.8679 0.1099 -2.0734 O.2 1 noname -0.2873 19 C15 1.4834 -1.6527 -1.9313 C.2 1 noname 0.0315 20 C16 -5.2283 0.2751 -1.2479 C.2 1 noname -0.0265 21 O3 -2.7149 -2.4428 0.7748 O.3 1 noname -0.2622 22 C17 -4.8996 -1.8275 0.0165 C.2 1 noname 0.0524 23 O4 2.5491 -2.4053 -2.2783 O.3 1 noname -0.2635 24 C18 -5.7576 -0.8990 -0.6419 C.2 1 noname 0.0336 25 C19 -2.5957 -1.9553 2.1032 C.3 1 noname 0.0424 26 O5 -5.4230 -2.9235 0.6058 O.3 1 noname -0.2569 27 C20 3.2224 -2.8413 -1.1066 C.3 1 noname 0.0425 28 O6 -7.0857 -1.1357 -0.6911 O.3 1 noname -0.2657 29 C21 -5.4666 -3.9895 -0.3313 C.3 1 noname 0.0425 30 C22 -7.7128 -0.5524 0.4415 C.3 1 noname 0.0424 31 H1 2.7476 3.2408 -1.4911 H 1 noname 0.1027 32 H2 1.9428 4.9351 0.9385 H 1 noname 0.0473 33 H3 0.7403 5.6631 -0.3218 H 1 noname 0.0473 34 H4 -0.1109 3.8439 -1.7190 H 1 noname 0.1316 35 H5 -1.2146 1.8480 0.3501 H 1 noname 0.0520 36 H6 -2.9940 3.0527 -0.5466 H 1 noname 0.0289 37 H7 -2.0841 3.2549 -2.1883 H 1 noname 0.0289 38 H8 1.2727 1.7279 -1.3887 H 1 noname 0.0668 39 H9 -4.3038 2.1756 -2.2032 H 1 noname 0.0317 40 H10 -2.8345 1.1872 -2.8578 H 1 noname 0.0317 41 H11 -1.7268 -2.5532 -1.3506 H 1 noname 0.0630 42 H12 0.2950 -3.4106 -1.9142 H 1 noname 0.0651 43 H13 -5.8913 1.0043 -1.7136 H 1 noname 0.0654 44 H14 -2.5337 -2.7957 2.7945 H 1 noname 0.0535 45 H15 -1.6945 -1.3479 2.1878 H 1 noname 0.0535 46 H16 -3.4674 -1.3479 2.3469 H 1 noname 0.0535 47 H17 3.2374 -3.9309 -1.0804 H 1 noname 0.0535 48 H18 4.2449 -2.4639 -1.1134 H 1 noname 0.0535 49 H19 2.7016 -2.4639 -0.2266 H 1 noname 0.0535 50 H20 -5.5056 -4.9399 0.2011 H 1 noname 0.0535 51 H21 -6.3532 -3.8871 -0.9571 H 1 noname 0.0535 52 H22 -4.5747 -3.9599 -0.9571 H 1 noname 0.0535 53 H23 -8.0777 -1.3401 1.1007 H 1 noname 0.0535 54 H24 -6.9924 0.0654 0.9778 H 1 noname 0.0535 55 H25 -8.5497 0.0654 0.1156 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 6 5 1 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 2 10 8 11 1 11 9 12 1 12 9 13 2 13 10 14 1 14 11 15 1 15 12 16 1 16 12 15 2 17 13 17 1 18 14 18 2 19 14 19 1 20 15 20 1 21 16 21 1 22 16 22 2 23 17 19 2 24 19 23 1 25 20 24 2 26 21 25 1 27 22 26 1 28 22 24 1 29 23 27 1 30 24 28 1 31 26 29 1 32 28 30 1 33 1 31 1 34 2 32 1 35 2 33 1 36 5 34 1 37 6 35 1 38 8 36 1 39 8 37 1 40 10 38 1 41 11 39 1 42 11 40 1 43 13 41 1 44 17 42 1 45 20 43 1 46 25 44 1 47 25 45 1 48 25 46 1 49 27 47 1 50 27 48 1 51 27 49 1 52 29 50 1 53 29 51 1 54 29 52 1 55 30 53 1 56 30 54 1 57 30 55 1 @SUBSTRUCTURE 1 noname 1