@MOLECULE 115976 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 5.1536 -2.4537 4.6688 O.2 1 noname -0.2959 2 C1 5.1728 -2.8396 3.4800 C.2 1 noname 0.0128 3 N1 6.2283 -3.6357 2.8876 N.3 1 noname -0.0747 4 C2 4.1490 -2.5546 2.5088 C.2 1 noname -0.0088 5 C3 7.3381 -3.8912 3.7907 C.3 1 noname 0.0271 6 C4 4.3489 -2.4774 1.0866 C.2 1 noname -0.0073 7 C5 2.9279 -2.3845 3.1940 C.2 1 noname -0.0114 8 C6 8.0588 -2.6314 4.4117 C.3 1 noname 0.0138 9 C7 8.2206 -4.7648 2.8570 C.3 1 noname -0.0348 10 C8 3.1895 -2.2286 0.3118 C.2 1 noname -0.0241 11 C9 5.6658 -2.6452 0.4789 C.3 1 noname 0.0087 12 C10 1.8176 -2.1323 2.3831 C.2 1 noname -0.0275 13 N2 9.5370 -2.7487 4.3705 N.3 1 noname -0.3047 14 C11 9.3096 -3.9820 2.0821 C.3 1 noname -0.0389 15 C12 1.9097 -2.0511 0.9527 C.2 1 noname -0.0150 16 C13 10.1219 -3.0472 3.0268 C.3 1 noname -0.0020 17 C14 10.1378 -1.5269 4.9031 C.3 1 noname -0.0133 18 C15 0.7247 -1.7819 0.1647 C.2 1 noname 0.0474 19 N3 0.8864 -1.7237 -1.2045 N.2 1 noname -0.2232 20 C16 -0.6051 -1.5670 0.6859 C.2 1 noname 0.0397 21 C17 -0.1234 -1.4793 -2.0813 C.2 1 noname 0.0453 22 C18 -0.9478 -1.5831 1.9462 C.1 1 noname -0.0102 23 C19 -1.6442 -1.3146 -0.2343 C.2 1 noname 0.0368 24 N4 -1.3694 -1.2803 -1.5690 N.2 1 noname -0.2319 25 C20 -1.1918 -1.6121 3.1140 C.1 1 noname -0.0269 26 C21 -3.0067 -1.0912 0.2404 C.3 1 noname 0.0467 27 C22 -1.4456 -1.6444 4.3537 C.2 1 noname -0.0258 28 C23 -3.9341 -2.1537 -0.3527 C.3 1 noname -0.0597 29 C24 -0.6834 -0.8312 5.2502 C.2 1 noname 0.0129 30 C25 -2.4796 -2.4748 4.8493 C.2 1 noname -0.0243 31 N5 -0.9986 -0.8935 6.5963 N.2 1 noname -0.2633 32 C26 -2.7852 -2.5215 6.2397 C.2 1 noname -0.0315 33 C27 -1.9884 -1.6845 7.0937 C.2 1 noname 0.0173 34 N6 -2.2256 -1.6827 8.4125 N.3 1 noname -0.1209 35 H1 6.1938 -3.9790 1.9384 H 1 noname 0.1317 36 H2 6.9699 -4.3699 4.6981 H 1 noname 0.0482 37 H3 2.8474 -2.4441 4.2794 H 1 noname 0.0631 38 H4 7.8258 -1.7782 3.7747 H 1 noname 0.0446 39 H5 7.8076 -2.6046 5.4721 H 1 noname 0.0446 40 H6 8.7608 -5.4468 3.5137 H 1 noname 0.0283 41 H7 7.5463 -5.1596 2.0970 H 1 noname 0.0283 42 H8 3.2816 -2.1739 -0.7729 H 1 noname 0.0632 43 H9 6.4179 -2.7410 1.2620 H 1 noname 0.0280 44 H10 5.6689 -3.5427 -0.1396 H 1 noname 0.0280 45 H11 5.8938 -1.7770 -0.1396 H 1 noname 0.0280 46 H12 0.8563 -1.9955 2.8783 H 1 noname 0.0629 47 H13 10.0115 -4.7267 1.7067 H 1 noname 0.0280 48 H14 8.7802 -3.3320 1.3854 H 1 noname 0.0280 49 H15 10.1572 -2.0780 2.5294 H 1 noname 0.0430 50 H16 11.0467 -3.5792 3.2501 H 1 noname 0.0430 51 H17 10.1220 -1.5591 5.9925 H 1 noname 0.0394 52 H18 11.1684 -1.4480 4.5569 H 1 noname 0.0394 53 H19 9.5711 -0.6626 4.5569 H 1 noname 0.0394 54 H20 0.0593 -1.4442 -3.1553 H 1 noname 0.1061 55 H21 -2.9773 -1.2450 1.3191 H 1 noname 0.0329 56 H22 -3.3107 -0.1259 -0.1643 H 1 noname 0.0329 57 H23 -4.4163 -2.7062 0.4537 H 1 noname 0.0234 58 H24 -4.6939 -1.6707 -0.9672 H 1 noname 0.0234 59 H25 -3.3529 -2.8412 -0.9672 H 1 noname 0.0234 60 H26 0.1213 -0.1771 4.9145 H 1 noname 0.0853 61 H27 -3.0490 -3.0872 4.1501 H 1 noname 0.0637 62 H28 -3.5803 -3.1589 6.6266 H 1 noname 0.0656 63 H29 -1.4541 -1.6820 9.0644 H 1 noname 0.1257 64 H30 -3.1759 -1.6820 8.7547 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 12 15 1 16 13 16 1 17 13 17 1 18 14 16 1 19 15 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 2 25 21 24 2 26 22 25 3 27 23 26 1 28 23 24 1 29 25 27 1 30 26 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 3 35 1 39 5 36 1 40 7 37 1 41 8 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 11 43 1 47 11 44 1 48 11 45 1 49 12 46 1 50 14 47 1 51 14 48 1 52 16 49 1 53 16 50 1 54 17 51 1 55 17 52 1 56 17 53 1 57 21 54 1 58 26 55 1 59 26 56 1 60 28 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 30 61 1 65 32 62 1 66 34 63 1 67 34 64 1 @SUBSTRUCTURE 1 noname 1