@MOLECULE 125268 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 4.8865 1.5782 1.9941 O.3 1 noname -0.2487 2 C1 3.6417 1.0851 1.8210 C.2 1 noname 0.0326 3 C2 5.8360 0.6599 1.4730 C.3 1 noname 0.0440 4 N1 3.0841 0.2965 2.8082 N.2 1 noname -0.2277 5 C3 2.9339 1.3887 0.6273 C.2 1 noname 0.0027 6 C4 1.8275 -0.2603 2.7388 C.2 1 noname 0.0076 7 C5 1.6339 0.8294 0.5400 C.2 1 noname -0.0266 8 C6 1.0630 0.0004 1.5713 C.2 1 noname -0.0101 9 N2 -0.1795 -0.5382 1.5371 N.3 1 noname 0.0114 10 C7 -0.9985 -0.4429 0.4841 C.2 1 noname 0.0550 11 N3 -0.4980 -0.9721 -0.6764 N.2 1 noname -0.2482 12 C8 -2.1965 0.3337 0.5582 C.2 1 noname 0.0049 13 C9 -1.0694 -0.7023 -1.8685 C.2 1 noname 0.0130 14 C10 -2.7719 0.8648 1.7406 C.2 1 noname 0.0642 15 C11 -2.7894 0.6062 -0.6819 C.2 1 noname -0.0059 16 C12 -2.1894 0.1392 -1.8502 C.2 1 noname -0.0324 17 N4 -2.5848 0.1650 2.9035 N.2 1 noname -0.2501 18 C13 -3.5278 2.0680 1.8047 C.2 1 noname 0.0373 19 C14 -2.8226 0.4810 -3.0765 C.3 1 noname 0.0281 20 C15 -3.0701 0.5541 4.1129 C.2 1 noname 0.0550 21 N5 -3.8901 2.9910 0.9023 N.2 1 noname -0.2203 22 C16 -4.0216 2.4431 3.0434 C.2 1 noname 0.1148 23 N6 -2.3886 1.6588 -3.7568 N.3 1 noname -0.0951 24 N7 -3.7961 1.7078 4.1674 N.2 1 noname -0.2292 25 C17 -2.8222 -0.2375 5.3143 C.3 1 noname 0.0663 26 C18 -4.6038 3.9140 1.5779 C.2 1 noname -0.0476 27 N8 -4.6934 3.5879 2.8843 N.3 1 noname 0.0020 28 C19 -2.9413 2.0473 -4.9617 C.2 1 noname 0.0601 29 N9 -2.4921 3.1929 -5.5716 N.2 1 noname -0.1983 30 C20 -3.9712 1.3503 -5.6641 C.2 1 noname -0.0135 31 N10 -2.9509 3.6519 -6.7215 N.2 1 noname -0.1885 32 C21 -4.4651 1.8321 -6.8886 C.2 1 noname -0.0095 33 C22 -3.9347 3.0203 -7.4292 C.2 1 noname -0.0004 34 H1 6.3501 0.1628 2.2956 H 1 noname 0.0535 35 H2 5.3248 -0.0837 0.8617 H 1 noname 0.0535 36 H3 6.5621 1.1958 0.8617 H 1 noname 0.0535 37 H4 3.3577 2.0063 -0.1646 H 1 noname 0.0667 38 H5 1.4588 -0.8728 3.5616 H 1 noname 0.0857 39 H6 1.0506 1.0453 -0.3551 H 1 noname 0.0641 40 H7 -0.5156 -1.0414 2.3457 H 1 noname 0.1358 41 H8 -0.6561 -1.1331 -2.7805 H 1 noname 0.0843 42 H9 -3.7146 1.1799 -0.7374 H 1 noname 0.0634 43 H10 -2.5806 -0.3393 -3.7522 H 1 noname 0.0483 44 H11 -3.8605 0.6778 -2.8079 H 1 noname 0.0483 45 H12 -1.6601 2.2415 -3.3696 H 1 noname 0.1300 46 H13 -2.8731 -1.2980 5.0676 H 1 noname 0.0312 47 H14 -1.8325 -0.0027 5.7063 H 1 noname 0.0312 48 H15 -3.5758 -0.0027 6.0660 H 1 noname 0.0312 49 H16 -5.0478 4.8026 1.1291 H 1 noname 0.1013 50 H17 -5.1734 4.1041 3.6076 H 1 noname 0.1552 51 H18 -4.3896 0.4301 -5.2564 H 1 noname 0.0657 52 H19 -5.2515 1.2898 -7.4136 H 1 noname 0.0640 53 H20 -4.2779 3.4417 -8.3741 H 1 noname 0.0859 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 2 28 22 27 1 29 22 24 1 30 23 28 1 31 26 27 1 32 28 29 2 33 28 30 1 34 29 31 1 35 30 32 2 36 31 33 2 37 32 33 1 38 3 34 1 39 3 35 1 40 3 36 1 41 5 37 1 42 6 38 1 43 7 39 1 44 9 40 1 45 13 41 1 46 15 42 1 47 19 43 1 48 19 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 30 51 1 56 32 52 1 57 33 53 1 @SUBSTRUCTURE 1 noname 1