@MOLECULE 73425424 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.5490 -0.9202 -4.2828 O.3 1 noname -0.2568 2 O2 0.3082 -3.3324 -5.6563 O.3 1 noname -0.2036 3 O3 1.5010 1.8201 -4.4690 O.3 1 noname -0.1425 4 O4 -0.8513 -3.2556 -7.5883 O.2 1 noname -0.2549 5 O5 0.2339 2.8121 -6.0443 O.2 1 noname -0.2507 6 N1 0.2356 -1.9819 0.8384 N.3 1 noname -0.3026 7 C1 0.1929 -1.9051 -2.0601 C.3 1 noname 0.0331 8 C2 0.7736 -3.1895 -1.3758 C.3 1 noname -0.0128 9 C3 -0.0784 -1.9989 -3.5992 C.3 1 noname 0.1013 10 C4 1.2913 -2.6847 0.0217 C.3 1 noname 0.0171 11 C5 -1.0542 -1.3084 -1.3043 C.3 1 noname -0.0276 12 C6 1.2777 -0.9205 -2.1361 C.2 1 noname -0.0103 13 C7 1.8806 -3.9236 -2.2351 C.3 1 noname -0.0454 14 C8 0.3992 -3.3548 -4.2139 C.3 1 noname 0.0948 15 C9 2.4682 -1.6561 -0.0987 C.3 1 noname 0.0177 16 C10 1.8350 -3.6700 -3.7724 C.3 1 noname -0.0231 17 C11 -1.0073 -1.4032 0.2383 C.3 1 noname -0.0008 18 C12 2.2981 -0.6937 -1.2012 C.2 1 noname -0.0422 19 C13 1.2424 -0.2565 -3.3396 C.2 1 noname 0.0442 20 C14 -0.0464 -2.6824 2.1030 C.3 1 noname -0.0130 21 C15 3.1641 0.4027 -1.4513 C.2 1 noname -0.0596 22 C16 1.9121 0.9655 -3.4949 C.2 1 noname 0.0269 23 C17 2.9162 1.2688 -2.5460 C.2 1 noname -0.0107 24 C18 -0.8864 -3.2659 -6.3342 C.2 1 noname 0.1400 25 C19 -2.1969 -3.1986 -5.6352 C.3 1 noname 0.0220 26 C20 0.2757 2.0719 -5.0400 C.2 1 noname 0.1579 27 C21 -1.0293 1.6536 -4.5497 C.3 1 noname 0.0224 28 H1 -0.0613 -3.8992 -1.2452 H 1 noname 0.0329 29 H2 -1.1401 -1.8115 -3.7623 H 1 noname 0.0646 30 H3 1.6839 -3.5675 0.5250 H 1 noname 0.0473 31 H4 -1.9669 -1.8200 -1.6226 H 1 noname 0.0290 32 H5 -1.1859 -0.2629 -1.5883 H 1 noname 0.0290 33 H6 1.7998 -4.9967 -2.0596 H 1 noname 0.0271 34 H7 2.8743 -3.6307 -1.9237 H 1 noname 0.0271 35 H8 -0.2002 -4.2124 -3.8736 H 1 noname 0.0637 36 H9 2.5678 -1.0883 0.8220 H 1 noname 0.0332 37 H10 3.4095 -2.1840 -0.2583 H 1 noname 0.0332 38 H11 2.2117 -4.5455 -4.3097 H 1 noname 0.0294 39 H12 2.4737 -2.8255 -4.0403 H 1 noname 0.0294 40 H13 -1.8835 -1.9917 0.5391 H 1 noname 0.0430 41 H14 -1.1539 -0.3987 0.6490 H 1 noname 0.0430 42 H15 -0.7596 -2.1236 2.7090 H 1 noname 0.0394 43 H16 -0.4620 -3.6577 1.8419 H 1 noname 0.0394 44 H17 0.8746 -2.8026 2.6716 H 1 noname 0.0394 45 H18 3.9647 0.5500 -0.8438 H 1 noname 0.0626 46 H19 3.4609 2.1275 -2.6326 H 1 noname 0.0651 47 H20 -2.8641 -3.9603 -6.0217 H 1 noname 0.0336 48 H21 -2.5938 -2.1986 -5.7406 H 1 noname 0.0336 49 H22 -2.1228 -3.4054 -4.5671 H 1 noname 0.0336 50 H23 -1.1952 2.0711 -3.5566 H 1 noname 0.0336 51 H24 -1.8040 2.0111 -5.2282 H 1 noname 0.0336 52 H25 -1.0662 0.5655 -4.4973 H 1 noname 0.0336 @BOND 1 1 9 1 2 1 19 1 3 14 2 1 4 2 24 1 5 3 22 1 6 3 26 1 7 4 24 2 8 5 26 2 9 6 10 1 10 6 17 1 11 6 20 1 12 7 8 1 13 7 9 1 14 7 11 1 15 7 12 1 16 8 10 1 17 8 13 1 18 8 28 1 19 9 14 1 20 9 29 1 21 10 15 1 22 10 30 1 23 11 17 1 24 11 31 1 25 11 32 1 26 12 18 2 27 12 19 1 28 13 16 1 29 13 33 1 30 13 34 1 31 14 16 1 32 14 35 1 33 15 18 1 34 15 36 1 35 15 37 1 36 16 38 1 37 16 39 1 38 17 40 1 39 17 41 1 40 18 21 1 41 19 22 2 42 20 42 1 43 20 43 1 44 20 44 1 45 21 23 2 46 21 45 1 47 22 23 1 48 23 46 1 49 24 25 1 50 25 47 1 51 25 48 1 52 25 49 1 53 26 27 1 54 27 50 1 55 27 51 1 56 27 52 1 @SUBSTRUCTURE 1 noname 1