@MOLECULE DB01464 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 -6.0486 -1.9036 0.4383 O.2 1 noname -0.2503 2 C1 -5.2865 -2.1393 -0.5364 C.2 1 noname 0.1454 3 O2 -5.8550 -2.2566 -1.7703 O.3 1 noname -0.2043 4 C2 -3.7908 -2.2864 -0.3437 C.3 1 noname 0.0836 5 C3 -7.0424 -3.0347 -1.9835 C.3 1 noname 0.0536 6 C4 -3.1184 -2.8088 -1.6221 C.2 1 noname -0.0480 7 C5 -3.5488 -3.3613 0.7933 C.3 1 noname -0.0211 8 C6 -3.3760 -0.8116 0.0735 C.3 1 noname -0.0211 9 C7 -7.4337 -2.9737 -3.4613 C.3 1 noname -0.0409 10 C8 -3.5926 -4.0012 -2.3131 C.2 1 noname -0.0527 11 C9 -2.0235 -2.0784 -2.2356 C.2 1 noname -0.0527 12 C10 -3.3224 -2.7885 2.2203 C.3 1 noname -0.0003 13 C11 -2.2471 -0.7012 1.1448 C.3 1 noname -0.0003 14 C12 -3.0919 -4.3756 -3.6003 C.2 1 noname -0.0594 15 C13 -1.4749 -2.4590 -3.4861 C.2 1 noname -0.0594 16 N1 -2.2511 -1.7344 2.2335 N.3 1 noname -0.3009 17 C14 -2.0376 -3.5974 -4.1555 C.2 1 noname -0.0613 18 C15 -2.2746 -0.9635 3.4958 C.3 1 noname 0.0218 19 C16 -1.7687 -1.7145 4.7398 C.3 1 noname 0.0595 20 O3 -1.9990 -0.9144 5.8858 O.3 1 noname -0.3773 21 C17 -1.8423 -1.8108 6.9791 C.3 1 noname 0.0730 22 C18 -1.8270 -1.0347 8.3025 C.3 1 noname 0.0810 23 O4 -1.5729 -1.8904 9.4080 O.3 1 noname -0.3757 24 C19 -3.1720 -0.3827 8.6250 C.3 1 noname -0.0223 25 C20 -1.8187 -1.0072 10.5007 C.3 1 noname 0.0473 26 C21 -3.0569 -0.1824 10.1324 C.3 1 noname -0.0270 27 H1 -6.7655 -4.0635 -1.7531 H 1 noname 0.0570 28 H2 -7.8257 -2.5397 -1.4095 H 1 noname 0.0570 29 H3 -4.4729 -3.9354 0.8612 H 1 noname 0.0294 30 H4 -2.6146 -3.8607 0.5364 H 1 noname 0.0294 31 H5 -2.9596 -0.3559 -0.8248 H 1 noname 0.0294 32 H6 -4.2578 -0.3785 0.5457 H 1 noname 0.0294 33 H7 -7.5372 -3.9861 -3.8519 H 1 noname 0.0254 34 H8 -8.3818 -2.4458 -3.5647 H 1 noname 0.0254 35 H9 -6.6611 -2.4458 -4.0203 H 1 noname 0.0254 36 H10 -4.3488 -4.6356 -1.8507 H 1 noname 0.0625 37 H11 -1.5957 -1.2087 -1.7369 H 1 noname 0.0625 38 H12 -4.2418 -2.2777 2.5062 H 1 noname 0.0431 39 H13 -2.9396 -3.6052 2.8325 H 1 noname 0.0431 40 H14 -1.3105 -0.8700 0.6133 H 1 noname 0.0431 41 H15 -2.4166 0.2419 1.6643 H 1 noname 0.0431 42 H16 -3.5015 -5.2282 -4.1419 H 1 noname 0.0622 43 H17 -0.6483 -1.8952 -3.9184 H 1 noname 0.0622 44 H18 -1.6458 -3.8845 -5.1313 H 1 noname 0.0622 45 H19 -1.5775 -0.1420 3.3309 H 1 noname 0.0454 46 H20 -3.3298 -0.7556 3.6730 H 1 noname 0.0454 47 H21 -2.3854 -2.6028 4.8770 H 1 noname 0.0579 48 H22 -0.6855 -1.8094 4.6646 H 1 noname 0.0579 49 H23 -2.7345 -2.4367 6.9675 H 1 noname 0.0593 50 H24 -0.8589 -2.2609 6.8427 H 1 noname 0.0593 51 H25 -1.0131 -0.3138 8.2256 H 1 noname 0.0627 52 H26 -3.2042 0.5973 8.1489 H 1 noname 0.0294 53 H27 -3.9627 -1.1080 8.4333 H 1 noname 0.0294 54 H28 -2.0656 -1.6401 11.3530 H 1 noname 0.0566 55 H29 -0.9595 -0.3382 10.5494 H 1 noname 0.0566 56 H30 -2.8329 0.8682 10.3170 H 1 noname 0.0291 57 H31 -3.9254 -0.6450 10.6014 H 1 noname 0.0291 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 10 14 1 14 11 15 2 15 12 16 1 16 13 16 1 17 14 17 2 18 15 17 1 19 16 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 22 21 1 24 22 23 1 25 22 24 1 26 23 25 1 27 24 26 1 28 25 26 1 29 5 27 1 30 5 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 11 37 1 40 12 38 1 41 12 39 1 42 13 40 1 43 13 41 1 44 14 42 1 45 15 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 19 47 1 50 19 48 1 51 21 49 1 52 21 50 1 53 22 51 1 54 24 52 1 55 24 53 1 56 25 54 1 57 25 55 1 58 26 56 1 59 26 57 1 @SUBSTRUCTURE 1 noname 1