@MOLECULE 50315734 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.3508 -2.9505 -0.9069 O.3 1 noname -0.3786 2 C1 2.2467 -1.8941 0.0980 C.3 1 noname 0.0599 3 C2 1.4165 -3.0077 -2.0333 C.3 1 noname 0.0599 4 C3 0.7795 -1.5308 0.4958 C.3 1 noname 0.0282 5 C4 0.0695 -2.2508 -1.8367 C.3 1 noname 0.0282 6 N1 -0.1806 -2.1130 -0.4192 N.3 1 noname -0.0885 7 C5 -1.3034 -2.6947 0.0569 C.2 1 noname 0.0350 8 N2 -1.3321 -4.0497 0.1675 N.2 1 noname -0.2387 9 C6 -2.4849 -1.9875 0.3687 C.2 1 noname 0.0001 10 C7 -2.4295 -4.7837 0.5425 C.2 1 noname 0.0371 11 N3 -2.8094 -0.6904 0.3407 N.3 1 noname -0.0583 12 C8 -3.5894 -2.7208 0.7539 C.2 1 noname 0.0394 13 N4 -3.5520 -4.0737 0.8406 N.2 1 noname -0.2480 14 C9 -2.4016 -6.2053 0.6075 C.2 1 noname -0.0103 15 C10 -4.1044 -0.5550 0.6826 C.2 1 noname -0.1089 16 C11 -4.6237 -1.8292 0.9349 C.2 1 noname 0.0028 17 C12 -3.5996 -6.9403 0.9534 C.2 1 noname 0.0039 18 C13 -1.1858 -6.9197 0.3306 C.2 1 noname -0.0357 19 C14 -6.0318 -2.1178 1.2286 C.3 1 noname 0.0340 20 C15 -3.5756 -8.3628 1.0325 C.2 1 noname 0.0102 21 C16 -1.1461 -8.3454 0.4063 C.2 1 noname -0.0402 22 C17 -6.1890 -2.6829 2.6785 C.3 1 noname -0.0333 23 C18 -6.5980 -2.9676 0.0414 C.3 1 noname -0.0333 24 O2 -4.6878 -9.0562 1.3558 O.3 1 noname -0.2851 25 C19 -2.3458 -9.0373 0.7614 C.2 1 noname -0.0180 26 C20 -7.2737 -3.7890 2.7794 C.3 1 noname -0.0009 27 C21 -6.7045 -4.4875 0.3591 C.3 1 noname -0.0009 28 N5 -7.1615 -4.8522 1.7350 N.3 1 noname -0.2989 29 C22 -8.4222 -5.5876 1.6508 C.3 1 noname 0.0234 30 C23 -8.7138 -6.2030 2.9423 C.2 1 noname -0.0487 31 C24 -8.8418 -7.5835 3.0413 C.2 1 noname -0.0531 32 C25 -8.8635 -5.4083 4.0728 C.2 1 noname -0.0531 33 C26 -9.1194 -8.1694 4.2708 C.2 1 noname -0.0595 34 C27 -9.1411 -5.9941 5.3024 C.2 1 noname -0.0595 35 C28 -9.2691 -7.3747 5.4014 C.2 1 noname -0.0613 36 H1 2.7232 -2.3136 0.9840 H 1 noname 0.0580 37 H2 2.6732 -1.0155 -0.3859 H 1 noname 0.0580 38 H3 1.9433 -2.5018 -2.8424 H 1 noname 0.0580 39 H4 1.1698 -4.0658 -2.1215 H 1 noname 0.0580 40 H5 0.5713 -2.0001 1.4573 H 1 noname 0.0459 41 H6 0.6618 -0.4535 0.3784 H 1 noname 0.0459 42 H7 0.1912 -1.2357 -2.2144 H 1 noname 0.0459 43 H8 -0.7340 -2.8814 -2.2175 H 1 noname 0.0459 44 H9 -2.1804 0.0625 0.1009 H 1 noname 0.1523 45 H10 -4.6292 0.3985 0.7432 H 1 noname 0.0792 46 H11 -4.5328 -6.4154 1.1572 H 1 noname 0.0657 47 H12 -0.2824 -6.3732 0.0597 H 1 noname 0.0630 48 H13 -6.5980 -1.1867 1.2544 H 1 noname 0.0354 49 H14 -0.2253 -8.8906 0.1987 H 1 noname 0.0623 50 H15 -5.2434 -3.1684 2.9197 H 1 noname 0.0286 51 H16 -6.5483 -1.8552 3.2900 H 1 noname 0.0286 52 H17 -7.6211 -2.6247 -0.1127 H 1 noname 0.0286 53 H18 -5.8679 -2.8835 -0.7636 H 1 noname 0.0286 54 H19 -4.7675 -9.1059 2.3112 H 1 noname 0.2181 55 H20 -2.3219 -10.1250 0.8282 H 1 noname 0.0650 56 H21 -7.1044 -4.3032 3.7255 H 1 noname 0.0430 57 H22 -8.2302 -3.3032 2.5866 H 1 noname 0.0430 58 H23 -7.4814 -4.8791 -0.2976 H 1 noname 0.0430 59 H24 -5.6896 -4.8803 0.2972 H 1 noname 0.0430 60 H25 -9.2052 -4.8512 1.4697 H 1 noname 0.0481 61 H26 -8.2655 -6.4017 0.9431 H 1 noname 0.0481 62 H27 -8.7244 -8.2067 2.1547 H 1 noname 0.0626 63 H28 -8.7631 -4.3257 3.9952 H 1 noname 0.0626 64 H29 -9.2197 -9.2520 4.3485 H 1 noname 0.0622 65 H30 -9.2584 -5.3710 6.1890 H 1 noname 0.0622 66 H31 -9.4867 -7.8341 6.3656 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 2 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 1 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 1 31 26 28 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 2 36 30 32 1 37 31 33 1 38 32 34 2 39 33 35 2 40 34 35 1 41 2 36 1 42 2 37 1 43 3 38 1 44 3 39 1 45 4 40 1 46 4 41 1 47 5 42 1 48 5 43 1 49 11 44 1 50 15 45 1 51 17 46 1 52 18 47 1 53 19 48 1 54 21 49 1 55 22 50 1 56 22 51 1 57 23 52 1 58 23 53 1 59 24 54 1 60 25 55 1 61 26 56 1 62 26 57 1 63 27 58 1 64 27 59 1 65 29 60 1 66 29 61 1 67 31 62 1 68 32 63 1 69 33 64 1 70 34 65 1 71 35 66 1 @SUBSTRUCTURE 1 noname 1