@MOLECULE 115972 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 2.4497 -0.3320 6.3187 O.2 1 noname -0.2946 2 C1 2.1765 0.3854 5.3322 C.2 1 noname 0.0159 3 N1 2.7748 1.7401 5.1722 N.3 1 noname -0.0660 4 C2 1.2508 -0.0768 4.2839 C.2 1 noname -0.0086 5 C3 3.4241 2.1237 6.4478 C.3 1 noname 0.0189 6 C4 2.0026 2.8065 4.4142 C.3 1 noname 0.0189 7 C5 1.7699 -0.6409 3.0786 C.2 1 noname -0.0069 8 C6 -0.1323 0.1818 4.5189 C.2 1 noname -0.0110 9 C7 2.4785 2.9499 7.3646 C.3 1 noname 0.0116 10 C8 1.4278 3.9785 5.2600 C.3 1 noname 0.0116 11 C9 0.8409 -0.9356 2.0427 C.2 1 noname -0.0240 12 C10 3.1967 -0.9045 2.9166 C.3 1 noname 0.0087 13 C11 -1.0395 -0.1142 3.4676 C.2 1 noname -0.0274 14 N2 1.2899 3.5925 6.6929 N.3 1 noname -0.3004 15 C12 -0.5630 -0.6810 2.2152 C.2 1 noname -0.0146 16 C13 0.8840 4.7952 7.4535 C.3 1 noname 0.0012 17 C14 -1.5166 -0.9802 1.1671 C.2 1 noname 0.0474 18 C15 0.3774 4.4249 8.8553 C.3 1 noname -0.0285 19 N3 -2.6499 -0.2048 1.1852 N.2 1 noname -0.2232 20 C16 -1.4039 -2.0044 0.1580 C.2 1 noname 0.0397 21 C17 -0.0523 5.6531 9.6505 C.3 1 noname -0.0489 22 C18 -1.1086 4.7295 9.0204 C.3 1 noname -0.0489 23 C19 -3.7079 -0.3533 0.3369 C.2 1 noname 0.0453 24 C20 -0.4120 -2.8503 -0.0520 C.1 1 noname -0.0102 25 C21 -2.5063 -2.1457 -0.7046 C.2 1 noname 0.0368 26 N4 -3.5996 -1.3443 -0.5947 N.2 1 noname -0.2318 27 C22 0.4764 -3.6351 -0.2773 C.1 1 noname -0.0269 28 C23 -2.4760 -3.1747 -1.7400 C.3 1 noname 0.0467 29 C24 1.4702 -4.4963 -0.5125 C.2 1 noname -0.0258 30 C25 -3.6389 -4.1461 -1.5277 C.3 1 noname -0.0597 31 C26 2.6999 -4.3834 0.2097 C.2 1 noname 0.0129 32 C27 1.3388 -5.5484 -1.4798 C.2 1 noname -0.0243 33 N5 3.6941 -5.3036 -0.0723 N.2 1 noname -0.2633 34 C28 2.3777 -6.4869 -1.7548 C.2 1 noname -0.0315 35 C29 3.5732 -6.3168 -1.0012 C.2 1 noname 0.0173 36 N6 4.5996 -7.1557 -1.1973 N.3 1 noname -0.1209 37 H1 3.6265 1.1838 6.9613 H 1 noname 0.0449 38 H2 4.2482 2.7788 6.1652 H 1 noname 0.0449 39 H3 2.7350 3.2567 3.7441 H 1 noname 0.0449 40 H4 1.1374 2.2851 4.0048 H 1 noname 0.0449 41 H5 -0.4830 0.5904 5.4666 H 1 noname 0.0631 42 H6 2.0469 2.2377 8.0679 H 1 noname 0.0444 43 H7 3.0738 3.7859 7.7318 H 1 noname 0.0444 44 H8 2.1656 4.7806 5.2416 H 1 noname 0.0444 45 H9 0.4133 4.1630 4.9066 H 1 noname 0.0444 46 H10 1.2082 -1.3603 1.1084 H 1 noname 0.0632 47 H11 3.6639 -0.9907 3.8976 H 1 noname 0.0280 48 H12 3.3341 -1.8349 2.3656 H 1 noname 0.0280 49 H13 3.6573 -0.0845 2.3656 H 1 noname 0.0280 50 H14 -2.0985 0.0931 3.6216 H 1 noname 0.0629 51 H15 1.7935 5.3810 7.5868 H 1 noname 0.0433 52 H16 0.0389 5.2171 6.9094 H 1 noname 0.0433 53 H17 1.0150 3.5637 9.0551 H 1 noname 0.0316 54 H18 0.0579 5.5772 10.7323 H 1 noname 0.0270 55 H19 0.0946 6.6121 9.1537 H 1 noname 0.0270 56 H20 -1.6116 5.1200 8.1358 H 1 noname 0.0270 57 H21 -1.6483 4.0851 9.7144 H 1 noname 0.0270 58 H22 -4.5899 0.2839 0.3998 H 1 noname 0.1061 59 H23 -2.6482 -2.6561 -2.6831 H 1 noname 0.0329 60 H24 -1.5509 -3.7296 -1.5841 H 1 noname 0.0329 61 H25 -3.8056 -4.2854 -0.4596 H 1 noname 0.0234 62 H26 -4.5403 -3.7395 -1.9862 H 1 noname 0.0234 63 H27 -3.3991 -5.1055 -1.9862 H 1 noname 0.0234 64 H28 2.8758 -3.6121 0.9595 H 1 noname 0.0853 65 H29 0.4039 -5.6393 -2.0329 H 1 noname 0.0637 66 H30 2.2655 -7.2817 -2.4922 H 1 noname 0.0656 67 H31 4.4329 -8.1491 -1.2712 H 1 noname 0.1257 68 H32 5.5399 -6.7945 -1.2712 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 2 27 21 22 1 28 23 26 2 29 24 27 3 30 25 28 1 31 25 26 1 32 27 29 1 33 28 30 1 34 29 31 2 35 29 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 10 45 1 50 11 46 1 51 12 47 1 52 12 48 1 53 12 49 1 54 13 50 1 55 16 51 1 56 16 52 1 57 18 53 1 58 21 54 1 59 21 55 1 60 22 56 1 61 22 57 1 62 23 58 1 63 28 59 1 64 28 60 1 65 30 61 1 66 30 62 1 67 30 63 1 68 31 64 1 69 32 65 1 70 34 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1