@MOLECULE DB04405 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 2.4881 -1.0548 0.2241 O.2 1 noname -0.2864 2 C1 1.7262 -0.1230 -0.1133 C.2 1 noname 0.0626 3 N1 1.7849 0.6982 -1.3424 N.3 1 noname 0.0827 4 C2 0.5724 0.4042 0.6181 C.2 1 noname 0.0296 5 C3 0.5136 1.4563 -1.4781 C.2 1 noname 0.0626 6 C4 2.8710 0.7529 -2.2399 C.3 1 noname 0.0151 7 C5 -0.1040 1.3615 -0.1666 C.2 1 noname 0.0296 8 C6 0.0994 0.0444 1.9130 C.2 1 noname -0.0031 9 O2 0.0752 2.0427 -2.4913 O.2 1 noname -0.2864 10 C7 3.8329 1.8622 -1.8095 C.3 1 noname -0.0267 11 C8 -1.2279 2.0982 0.3183 C.2 1 noname -0.0031 12 C9 -1.0185 0.7747 2.4169 C.2 1 noname -0.0295 13 C10 5.0115 1.9215 -2.7834 C.3 1 noname 0.0533 14 C11 -1.6487 1.7980 1.6456 C.2 1 noname -0.0295 15 C12 5.7121 0.6407 -2.7781 C.2 1 noname 0.1367 16 C13 5.9733 3.0308 -2.3529 C.3 1 noname 0.0230 17 O3 5.8073 -0.0240 -3.8325 O.2 1 noname -0.2546 18 O4 6.2572 0.1741 -1.6346 O.3 1 noname -0.2179 19 C14 5.2727 4.3117 -2.3581 C.2 1 noname 0.0938 20 O5 4.0672 4.3633 -2.6848 O.2 1 noname -0.2975 21 C15 5.9461 5.4737 -1.9999 C.2 1 noname -0.0197 22 C16 5.2791 6.6931 -2.0049 C.2 1 noname -0.0152 23 C17 7.2866 5.4162 -1.6367 C.2 1 noname -0.0152 24 C18 5.9525 7.8552 -1.6466 C.2 1 noname -0.0361 25 C19 7.9600 6.5782 -1.2784 C.2 1 noname -0.0361 26 C20 7.2930 7.7977 -1.2834 C.2 1 noname -0.0213 27 C21 7.9664 8.9597 -0.9252 C.2 1 noname -0.0518 28 C22 9.3068 8.9023 -0.5620 C.2 1 noname -0.0360 29 C23 7.2993 10.1792 -0.9302 C.2 1 noname -0.0360 30 C24 9.9803 10.0643 -0.2037 C.2 1 noname -0.0260 31 C25 7.9727 11.3412 -0.5719 C.2 1 noname -0.0260 32 C26 9.3132 11.2837 -0.2087 C.2 1 noname 0.0028 33 O6 9.9672 12.4123 0.1392 O.3 1 noname -0.2751 34 C27 9.8424 12.6195 1.5385 C.3 1 noname 0.0505 35 C28 10.5836 13.8985 1.9328 C.3 1 noname -0.0410 36 H1 3.3838 -0.2027 -2.1309 H 1 noname 0.0441 37 H2 2.4379 1.0326 -3.2003 H 1 noname 0.0441 38 H3 0.5701 -0.7514 2.4903 H 1 noname 0.0630 39 H4 3.2931 2.8037 -1.9110 H 1 noname 0.0288 40 H5 4.2390 1.5684 -0.8416 H 1 noname 0.0288 41 H6 -1.7354 2.8468 -0.2900 H 1 noname 0.0630 42 H7 -1.3993 0.5460 3.4123 H 1 noname 0.0622 43 H8 4.6616 2.0885 -3.8021 H 1 noname 0.0414 44 H9 -2.4719 2.3644 2.0811 H 1 noname 0.0622 45 H10 6.2482 2.8437 -1.3149 H 1 noname 0.0358 46 H11 6.7477 3.1095 -3.1160 H 1 noname 0.0358 47 H12 6.2518 -0.7858 -1.6459 H 1 noname 0.2213 48 H13 4.2279 6.7382 -2.2897 H 1 noname 0.0630 49 H14 7.8097 4.4599 -1.6328 H 1 noname 0.0630 50 H15 5.4294 8.8114 -1.6505 H 1 noname 0.0629 51 H16 9.0112 6.5332 -0.9936 H 1 noname 0.0629 52 H17 9.8299 7.9460 -0.5581 H 1 noname 0.0630 53 H18 6.2481 10.2242 -1.2150 H 1 noname 0.0630 54 H19 11.0314 10.0192 0.0811 H 1 noname 0.0650 55 H20 7.4496 12.2975 -0.5758 H 1 noname 0.0650 56 H21 8.7785 12.7776 1.7152 H 1 noname 0.0568 57 H22 10.3528 11.7763 2.0040 H 1 noname 0.0568 58 H23 10.6269 13.9731 3.0194 H 1 noname 0.0254 59 H24 11.5961 13.8706 1.5300 H 1 noname 0.0254 60 H25 10.0560 14.7631 1.5300 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 7 1 10 6 10 1 11 7 11 1 12 8 12 2 13 13 10 1 14 11 14 2 15 12 14 1 16 13 15 1 17 13 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 19 20 2 22 19 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 1 39 6 36 1 40 6 37 1 41 8 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 13 43 1 47 14 44 1 48 16 45 1 49 16 46 1 50 18 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 25 51 1 55 28 52 1 56 29 53 1 57 30 54 1 58 31 55 1 59 34 56 1 60 34 57 1 61 35 58 1 62 35 59 1 63 35 60 1 @SUBSTRUCTURE 1 noname 1