@MOLECULE DB01609 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 2.1715 3.6458 2.7838 O.2 1 noname -0.2604 2 C1 2.5730 2.9728 1.8100 C.2 1 noname 0.0787 3 O2 3.8250 3.1503 1.3371 O.3 1 noname -0.2195 4 C2 1.7305 2.0417 1.2139 C.2 1 noname -0.0225 5 C3 2.2191 1.2825 0.0962 C.2 1 noname -0.0008 6 C4 0.4059 1.8746 1.7374 C.2 1 noname -0.0008 7 C5 1.3634 0.2669 -0.4573 C.2 1 noname -0.0242 8 C6 -0.4174 0.8552 1.1575 C.2 1 noname -0.0242 9 C7 0.0558 -0.0024 0.1008 C.2 1 noname 0.0121 10 N1 -0.7126 -1.1513 -0.1831 N.3 1 noname 0.0217 11 N2 -1.9574 -1.3322 0.1542 N.2 1 noname -0.2668 12 C8 -0.2774 -2.3566 -0.6106 C.2 1 noname 0.0248 13 C9 -2.3154 -2.6088 0.0080 C.2 1 noname 0.0969 14 N3 -1.2488 -3.2550 -0.4701 N.2 1 noname -0.1729 15 C10 0.9897 -2.6180 -1.1189 C.2 1 noname 0.0039 16 C11 -3.5581 -3.1601 0.2974 C.2 1 noname 0.0071 17 C12 1.3226 -3.9039 -1.5285 C.2 1 noname 0.0281 18 C13 1.9239 -1.5935 -1.2175 C.2 1 noname -0.0202 19 C14 -3.7818 -4.5164 0.0914 C.2 1 noname 0.0360 20 C15 -4.5772 -2.3551 0.7929 C.2 1 noname -0.0114 21 O3 0.4153 -4.8989 -1.4326 O.3 1 noname -0.2795 22 C16 2.5896 -4.1653 -2.0367 C.2 1 noname -0.0228 23 C17 3.1910 -1.8549 -1.7258 C.2 1 noname -0.0633 24 O4 -2.7920 -5.2983 -0.3898 O.3 1 noname -0.2787 25 C18 -5.0246 -5.0677 0.3808 C.2 1 noname -0.0208 26 C19 -5.8200 -2.9063 1.0822 C.2 1 noname -0.0613 27 C20 3.5238 -3.1408 -2.1354 C.2 1 noname -0.0421 28 C21 -6.0437 -4.2627 0.8762 C.2 1 noname -0.0340 29 H1 4.4356 3.2368 2.0728 H 1 noname 0.2216 30 H2 3.2090 1.4712 -0.3192 H 1 noname 0.0631 31 H3 0.0371 2.5016 2.5492 H 1 noname 0.0631 32 H4 1.7120 -0.3087 -1.3148 H 1 noname 0.0643 33 H5 -1.4334 0.7284 1.5313 H 1 noname 0.0643 34 H6 1.6629 -0.5851 -0.8963 H 1 noname 0.0631 35 H7 -4.4018 -1.2915 0.9544 H 1 noname 0.0631 36 H8 0.2435 -5.0873 -0.5071 H 1 noname 0.2182 37 H9 2.8507 -5.1736 -2.3579 H 1 noname 0.0650 38 H10 3.9235 -1.0515 -1.8032 H 1 noname 0.0622 39 H11 -2.3043 -5.6836 0.3418 H 1 noname 0.2182 40 H12 -5.2000 -6.1313 0.2192 H 1 noname 0.0650 41 H13 -6.6191 -2.2750 1.4708 H 1 noname 0.0622 42 H14 4.5174 -3.3457 -2.5339 H 1 noname 0.0623 43 H15 -7.0182 -4.6949 1.1031 H 1 noname 0.0623 @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 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 2 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 1 23 17 22 1 24 18 23 2 25 19 24 1 26 19 25 1 27 20 26 2 28 22 27 2 29 23 27 1 30 25 28 2 31 26 28 1 32 3 29 1 33 5 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 18 34 1 38 20 35 1 39 21 36 1 40 22 37 1 41 23 38 1 42 24 39 1 43 25 40 1 44 26 41 1 45 27 42 1 46 28 43 1 @SUBSTRUCTURE 1 noname 1