@MOLECULE 50396317 54 59 1 SMALL USER_CHARGES @ATOM 1 O1 5.2598 -0.3455 6.5245 O.3 1 noname -0.3792 2 C1 4.8379 0.9025 6.0095 C.3 1 noname 0.0673 3 C2 5.5144 -1.1371 5.3547 C.3 1 noname 0.0487 4 C3 3.8796 0.5066 4.8822 C.3 1 noname -0.0130 5 C4 4.6408 -0.6263 4.2027 C.3 1 noname -0.0066 6 N1 3.5312 1.5844 4.0226 N.3 1 noname -0.0465 7 N2 4.3744 2.3308 3.3763 N.2 1 noname -0.2920 8 C5 2.2583 1.9538 3.7956 C.2 1 noname -0.1047 9 C6 3.7033 3.2495 2.6799 C.2 1 noname 0.0428 10 C7 2.3463 3.0288 2.9288 C.2 1 noname 0.0210 11 N3 1.2737 3.7003 2.4316 N.3 1 noname 0.0183 12 C8 1.4132 4.8366 1.7233 C.2 1 noname 0.0461 13 N4 1.6815 6.0018 2.3935 N.2 1 noname -0.2410 14 C9 1.4390 4.7508 0.3119 C.2 1 noname 0.0056 15 C10 2.0146 7.1707 1.7797 C.2 1 noname 0.0588 16 C11 1.7855 5.9660 -0.3318 C.2 1 noname 0.0378 17 N5 2.0646 7.0958 0.4120 N.2 1 noname -0.2488 18 C12 2.2949 8.3998 2.5161 C.3 1 noname 0.0672 19 C13 1.8581 6.0032 -1.7417 C.2 1 noname -0.0747 20 N6 2.3005 5.0456 -2.5836 N.3 1 noname -0.0701 21 C14 1.5137 7.0580 -2.5966 C.2 1 noname 0.0699 22 N7 2.7752 3.8281 -2.3302 N.2 1 noname -0.2709 23 C15 2.2087 5.5276 -3.8596 C.2 1 noname 0.0385 24 N8 1.7171 6.7527 -3.8828 N.2 1 noname -0.1872 25 N9 1.2006 8.3405 -2.2873 N.3 1 noname 0.0254 26 C16 3.1441 2.9679 -3.3466 C.2 1 noname 0.0197 27 C17 2.5851 4.7377 -4.9662 C.2 1 noname 0.0258 28 C18 2.1750 9.2876 -2.2230 C.2 1 noname -0.0431 29 C19 3.0412 3.4250 -4.6916 C.2 1 noname 0.0299 30 N10 1.9295 10.5863 -2.0188 N.3 1 noname -0.0211 31 C20 3.5658 9.1539 -2.3010 C.2 1 noname -0.0077 32 N11 3.0269 11.2391 -1.9713 N.2 1 noname -0.3307 33 C21 4.0765 10.4208 -2.1315 C.2 1 noname 0.0107 34 H1 4.2768 1.3989 6.8011 H 1 noname 0.0586 35 H2 5.7179 1.3828 5.5817 H 1 noname 0.0586 36 H3 6.5564 -0.9519 5.0941 H 1 noname 0.0567 37 H4 5.1859 -2.1461 5.6039 H 1 noname 0.0567 38 H5 2.8641 0.2543 5.1872 H 1 noname 0.0551 39 H6 5.2897 -0.1956 3.4401 H 1 noname 0.0310 40 H7 3.9287 -1.4069 3.9350 H 1 noname 0.0310 41 H8 1.3653 1.4908 4.2155 H 1 noname 0.0826 42 H9 4.1616 4.0106 2.0484 H 1 noname 0.0873 43 H10 0.3428 3.3434 2.5936 H 1 noname 0.1358 44 H11 1.2126 3.8325 -0.2300 H 1 noname 0.0679 45 H12 2.2494 8.2003 3.5867 H 1 noname 0.0312 46 H13 3.2900 8.7605 2.2557 H 1 noname 0.0312 47 H14 1.5546 9.1563 2.2557 H 1 noname 0.0312 48 H15 0.2394 8.5910 -2.1044 H 1 noname 0.1371 49 H16 3.5019 1.9689 -3.0975 H 1 noname 0.0856 50 H17 2.5264 5.1230 -5.9842 H 1 noname 0.0660 51 H18 3.3133 2.7659 -5.5160 H 1 noname 0.0640 52 H19 1.0243 11.0216 -1.9131 H 1 noname 0.1765 53 H20 4.1395 8.2412 -2.4623 H 1 noname 0.0670 54 H21 5.1240 10.7219 -2.1253 H 1 noname 0.0857 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 5 1 7 6 7 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 19 1 21 16 17 1 22 19 20 1 23 19 21 2 24 20 22 1 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 2 29 23 27 1 30 23 24 2 31 25 28 1 32 26 29 1 33 27 29 2 34 28 30 1 35 28 31 2 36 30 32 1 37 31 33 1 38 32 33 2 39 2 34 1 40 2 35 1 41 3 36 1 42 3 37 1 43 4 38 1 44 5 39 1 45 5 40 1 46 8 41 1 47 9 42 1 48 11 43 1 49 14 44 1 50 18 45 1 51 18 46 1 52 18 47 1 53 25 48 1 54 26 49 1 55 27 50 1 56 29 51 1 57 30 52 1 58 31 53 1 59 33 54 1 @SUBSTRUCTURE 1 noname 1