@MOLECULE 125330 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 4.2385 0.7177 -0.1503 O.2 1 noname -0.2949 2 C1 3.1711 1.3211 0.0928 C.2 1 noname 0.0158 3 N1 3.1908 2.6316 0.3718 N.3 1 noname -0.0752 4 C2 1.9637 0.6327 0.0737 C.2 1 noname 0.0054 5 C3 4.1896 3.4561 -0.1855 C.3 1 noname 0.0265 6 C4 0.7450 1.2813 0.3426 C.2 1 noname 0.0501 7 C5 1.9079 -0.7426 -0.2154 C.2 1 noname 0.0366 8 C6 3.9855 4.8963 0.2889 C.3 1 noname 0.0593 9 N2 -0.4164 0.5700 0.3137 N.2 1 noname -0.2342 10 C7 0.6865 -1.5049 -0.2488 C.2 1 noname 0.0257 11 O2 4.9914 5.7266 -0.2723 O.3 1 noname -0.3832 12 C8 -0.5411 -0.7718 0.0392 C.2 1 noname 0.0766 13 C9 0.9121 -2.8860 -0.5691 C.2 1 noname 0.0828 14 C10 4.8019 7.0633 0.1680 C.3 1 noname 0.0356 15 N3 -1.9170 -0.9833 0.1403 N.3 1 noname 0.0155 16 N4 -0.1116 -3.7795 -0.6518 N.2 1 noname -0.2166 17 N5 2.1927 -3.3660 -0.8084 N.2 1 noname -0.2380 18 C11 -2.9614 -1.8580 0.0639 C.2 1 noname -0.0101 19 C12 0.1030 -5.0903 -0.9558 C.2 1 noname 0.0965 20 C13 2.4381 -4.6665 -1.1136 C.2 1 noname 0.0687 21 C14 -4.2792 -1.3437 0.3146 C.2 1 noname 0.0078 22 C15 -2.8699 -3.2407 -0.2424 C.2 1 noname -0.0264 23 N6 1.3735 -5.5067 -1.1804 N.2 1 noname -0.2269 24 N7 -0.9214 -5.9508 -1.0313 N.3 1 noname -0.0771 25 C16 3.7958 -5.1433 -1.3604 C.3 1 noname 0.0696 26 N8 -5.3650 -2.2085 0.2447 N.2 1 noname -0.2277 27 C17 -3.9777 -4.1280 -0.3148 C.2 1 noname 0.0028 28 C18 -5.2492 -3.5524 -0.0559 C.2 1 noname 0.0327 29 O3 -6.3553 -4.3248 -0.1038 O.3 1 noname -0.2487 30 C19 -6.6045 -4.8749 1.1814 C.3 1 noname 0.0440 31 H1 2.4723 2.9882 0.9856 H 1 noname 0.1314 32 H2 5.1293 3.0916 0.2296 H 1 noname 0.0457 33 H3 4.0212 3.4258 -1.2620 H 1 noname 0.0457 34 H4 0.7003 2.3452 0.5756 H 1 noname 0.0848 35 H5 2.8549 -1.2408 -0.4231 H 1 noname 0.0640 36 H6 3.0447 5.2582 -0.1259 H 1 noname 0.0579 37 H7 4.1528 4.9240 1.3657 H 1 noname 0.0579 38 H8 4.7981 7.0898 1.2577 H 1 noname 0.0529 39 H9 5.6122 7.6879 -0.2078 H 1 noname 0.0529 40 H10 3.8499 7.4381 -0.2078 H 1 noname 0.0529 41 H11 -2.3564 -0.1048 0.3756 H 1 noname 0.1358 42 H12 -4.4554 -0.2960 0.5581 H 1 noname 0.0857 43 H13 -1.8785 -3.6502 -0.4359 H 1 noname 0.0641 44 H14 -1.8701 -5.6053 -1.0597 H 1 noname 0.1273 45 H15 -0.7450 -6.9449 -1.0597 H 1 noname 0.1273 46 H16 4.2976 -5.3195 -0.4090 H 1 noname 0.0312 47 H17 3.7568 -6.0729 -1.9283 H 1 noname 0.0312 48 H18 4.3466 -4.3935 -1.9283 H 1 noname 0.0312 49 H19 -3.8595 -5.1848 -0.5541 H 1 noname 0.0667 50 H20 -6.5925 -5.9631 1.1193 H 1 noname 0.0535 51 H21 -5.8325 -4.5420 1.8750 H 1 noname 0.0535 52 H22 -7.5799 -4.5420 1.5362 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 10 13 1 13 10 12 1 14 11 14 1 15 12 15 1 16 13 16 2 17 13 17 1 18 15 18 1 19 16 19 1 20 17 20 2 21 18 21 2 22 18 22 1 23 19 23 2 24 19 24 1 25 20 25 1 26 20 23 1 27 21 26 1 28 22 27 2 29 26 28 2 30 27 28 1 31 28 29 1 32 29 30 1 33 3 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 8 37 1 40 14 38 1 41 14 39 1 42 14 40 1 43 15 41 1 44 21 42 1 45 22 43 1 46 24 44 1 47 24 45 1 48 25 46 1 49 25 47 1 50 25 48 1 51 27 49 1 52 30 50 1 53 30 51 1 54 30 52 1 @SUBSTRUCTURE 1 noname 1