@MOLECULE 251619 53 59 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5232 -3.2214 0.2286 O.3 1 noname -0.2546 2 C1 -1.3513 -2.8064 -0.7763 C.2 1 noname 0.0450 3 C2 -0.8212 -2.6841 1.5236 C.3 1 noname 0.0719 4 C3 -2.7488 -2.8559 -0.5337 C.2 1 noname 0.0709 5 C4 -0.8541 -2.3440 -2.0220 C.2 1 noname 0.0575 6 C5 -2.2896 -2.9833 1.8906 C.3 1 noname 0.0633 7 N1 -3.5894 -2.7134 -1.5745 N.2 1 noname -0.2297 8 N2 -3.2065 -2.8991 0.7682 N.3 1 noname -0.0766 9 N3 -1.8052 -2.1836 -2.9735 N.2 1 noname -0.2418 10 C6 0.5217 -2.0230 -2.3403 C.2 1 noname -0.0081 11 C7 -2.5538 -4.3690 2.5345 C.3 1 noname 0.0650 12 C8 -3.1460 -2.3998 -2.8137 C.2 1 noname 0.0557 13 C9 -4.6060 -2.7546 1.1029 C.3 1 noname 0.0286 14 C10 0.9959 -1.4062 -3.5555 C.2 1 noname -0.0115 15 C11 1.5548 -2.2809 -1.3874 C.2 1 noname -0.0222 16 O2 -3.9742 -4.5729 2.8292 O.3 1 noname -0.3782 17 C12 -4.0489 -2.2615 -3.9113 C.2 1 noname -0.0001 18 C13 -5.0428 -3.8215 2.1528 C.3 1 noname 0.0600 19 C14 2.3482 -1.1042 -3.7968 C.2 1 noname -0.0815 20 C15 0.3878 -0.9490 -4.7073 C.2 1 noname -0.0321 21 C16 2.9204 -1.9733 -1.5972 C.2 1 noname -0.0409 22 C17 -3.6112 -1.8815 -5.2252 C.2 1 noname -0.0066 23 C18 -5.4569 -2.5112 -3.7808 C.2 1 noname -0.0156 24 N4 2.5222 -0.5508 -5.0094 N.3 1 noname -0.0766 25 C19 3.3269 -1.3801 -2.8160 C.2 1 noname -0.0312 26 C20 1.3214 -0.4468 -5.6030 C.2 1 noname -0.1105 27 C21 -4.4834 -1.7468 -6.3187 C.2 1 noname -0.0793 28 C22 -2.3745 -1.5804 -5.7711 C.2 1 noname -0.0304 29 C23 -6.3519 -2.3887 -4.8767 C.2 1 noname -0.0383 30 N5 -3.7919 -1.3705 -7.4165 N.3 1 noname -0.0764 31 C24 -5.8698 -2.0034 -6.1553 C.2 1 noname -0.0289 32 C25 -2.4824 -1.2527 -7.1149 C.2 1 noname -0.1103 33 H1 -0.1832 -3.2313 2.2176 H 1 noname 0.0589 34 H2 -0.7139 -1.6043 1.4204 H 1 noname 0.0589 35 H3 -2.5229 -2.1695 2.5772 H 1 noname 0.0520 36 H4 -2.3050 -5.1249 1.7896 H 1 noname 0.0583 37 H5 -2.0568 -4.3754 3.5045 H 1 noname 0.0583 38 H6 -4.6856 -1.7740 1.5721 H 1 noname 0.0459 39 H7 -5.1420 -2.9606 0.1764 H 1 noname 0.0459 40 H8 1.2833 -2.7425 -0.4381 H 1 noname 0.0629 41 H9 -5.5301 -3.2750 2.9603 H 1 noname 0.0580 42 H10 -5.5922 -4.5855 1.6027 H 1 noname 0.0580 43 H11 -0.6870 -0.9803 -4.8858 H 1 noname 0.0643 44 H12 3.6561 -2.1924 -0.8232 H 1 noname 0.0623 45 H13 -5.8619 -2.8050 -2.8124 H 1 noname 0.0630 46 H14 3.4048 -0.2624 -5.4068 H 1 noname 0.1522 47 H15 4.3748 -1.1400 -2.9959 H 1 noname 0.0642 48 H16 1.1427 -0.0414 -6.5989 H 1 noname 0.0789 49 H17 -1.4373 -1.5990 -5.2148 H 1 noname 0.0643 50 H18 -7.4136 -2.5912 -4.7360 H 1 noname 0.0623 51 H19 -4.1942 -1.2022 -8.3275 H 1 noname 0.1522 52 H20 -6.5536 -1.9062 -6.9985 H 1 noname 0.0642 53 H21 -1.6895 -0.9587 -7.8027 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 1 14 9 12 1 15 10 14 2 16 10 15 1 17 11 16 1 18 12 17 1 19 13 18 1 20 14 19 1 21 14 20 1 22 15 21 2 23 16 18 1 24 17 22 2 25 17 23 1 26 19 24 1 27 19 25 2 28 20 26 2 29 21 25 1 30 22 27 1 31 22 28 1 32 23 29 2 33 24 26 1 34 27 30 1 35 27 31 2 36 28 32 2 37 29 31 1 38 30 32 1 39 3 33 1 40 3 34 1 41 6 35 1 42 11 36 1 43 11 37 1 44 13 38 1 45 13 39 1 46 15 40 1 47 18 41 1 48 18 42 1 49 20 43 1 50 21 44 1 51 23 45 1 52 24 46 1 53 25 47 1 54 26 48 1 55 28 49 1 56 29 50 1 57 30 51 1 58 31 52 1 59 32 53 1 @SUBSTRUCTURE 1 noname 1