@MOLECULE 136791 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 6.0017 6.3015 -0.8241 O.3 1 noname -0.3786 2 C1 4.5487 6.1921 -0.9169 C.3 1 noname 0.0595 3 C2 6.8356 5.1104 -0.7980 C.3 1 noname 0.0595 4 C3 3.9101 4.7763 -0.8300 C.3 1 noname 0.0223 5 C4 6.2111 3.9559 0.0331 C.3 1 noname 0.0223 6 N1 4.7687 3.6566 -0.2980 N.3 1 noname -0.2932 7 C5 4.6186 2.4295 -1.1366 C.3 1 noname 0.0362 8 C6 5.1269 1.1053 -0.5231 C.3 1 noname 0.0215 9 C7 3.2307 1.7467 -1.2735 C.3 1 noname 0.0215 10 N2 3.9425 0.5533 -1.0348 N.3 1 noname -0.0889 11 C8 3.8635 -0.6148 -1.6792 C.2 1 noname 0.0496 12 N3 4.4008 -0.5743 -2.9253 N.2 1 noname -0.2420 13 C9 3.3543 -1.8233 -1.1510 C.2 1 noname 0.0118 14 C10 4.4639 -1.6677 -3.6919 C.2 1 noname 0.0591 15 N4 3.4222 -2.9144 -1.9532 N.2 1 noname -0.2343 16 C11 3.9465 -2.9063 -3.2067 C.2 1 noname 0.0172 17 C12 5.0266 -1.5681 -4.9570 C.2 1 noname 0.0070 18 C13 3.9433 -4.0965 -3.9627 C.2 1 noname -0.0090 19 C14 5.0642 -2.7373 -5.7916 C.2 1 noname -0.0268 20 C15 4.5077 -3.9727 -5.2577 C.2 1 noname -0.0359 21 C16 5.6417 -2.6674 -7.1218 C.2 1 noname -0.0237 22 C17 5.6785 -3.8324 -7.9759 C.2 1 noname -0.0231 23 C18 6.1896 -1.4327 -7.6133 C.2 1 noname 0.0096 24 C19 6.2178 -3.8593 -9.2765 C.2 1 noname -0.0013 25 C20 5.1151 -5.0731 -7.4518 C.3 1 noname 0.0044 26 C21 6.7337 -1.4309 -8.9071 C.2 1 noname 0.0372 27 C22 6.7307 -2.6053 -9.6723 C.2 1 noname 0.0242 28 N5 7.2944 -0.4182 -9.5754 N.2 1 noname -0.2023 29 O2 7.3099 -2.2759 -10.8343 O.3 1 noname -0.3633 30 C23 7.6460 -0.9573 -10.7669 C.2 1 noname 0.1304 31 N6 8.2480 -0.2799 -11.7540 N.3 1 noname -0.0644 32 H1 4.1958 6.7390 -0.0426 H 1 noname 0.0579 33 H2 4.3288 6.5638 -1.9177 H 1 noname 0.0579 34 H3 6.8776 4.7770 -1.8349 H 1 noname 0.0579 35 H4 7.7477 5.4200 -0.2877 H 1 noname 0.0579 36 H5 3.0993 4.8628 -0.1067 H 1 noname 0.0454 37 H6 3.6944 4.4868 -1.8585 H 1 noname 0.0454 38 H7 6.7588 3.0535 -0.2386 H 1 noname 0.0454 39 H8 6.2010 4.2962 1.0686 H 1 noname 0.0454 40 H9 5.0878 2.9314 -1.9828 H 1 noname 0.0494 41 H10 5.9951 0.7079 -1.0488 H 1 noname 0.0452 42 H11 5.1072 1.1155 0.5667 H 1 noname 0.0452 43 H12 2.5676 1.9748 -0.4390 H 1 noname 0.0452 44 H13 2.8504 1.7723 -2.2947 H 1 noname 0.0452 45 H14 2.9218 -1.9112 -0.1544 H 1 noname 0.0873 46 H15 5.4244 -0.6071 -5.2832 H 1 noname 0.0652 47 H16 3.5388 -5.0329 -3.5784 H 1 noname 0.0646 48 H17 4.5142 -4.8720 -5.8736 H 1 noname 0.0629 49 H18 6.1925 -0.5190 -7.0189 H 1 noname 0.0652 50 H19 6.2361 -4.7495 -9.9052 H 1 noname 0.0654 51 H20 5.1274 -5.0460 -6.3622 H 1 noname 0.0280 52 H21 4.0882 -5.1818 -7.8009 H 1 noname 0.0280 53 H22 5.7089 -5.9178 -7.8009 H 1 noname 0.0280 54 H23 7.7281 -0.0247 -12.5814 H 1 noname 0.1278 55 H24 9.2217 -0.0247 -11.6706 H 1 noname 0.1278 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 9 1 10 8 10 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 2 26 21 23 1 27 22 24 1 28 22 25 1 29 23 26 2 30 24 27 2 31 26 28 1 32 26 27 1 33 27 29 1 34 28 30 2 35 29 30 1 36 30 31 1 37 2 32 1 38 2 33 1 39 3 34 1 40 3 35 1 41 4 36 1 42 4 37 1 43 5 38 1 44 5 39 1 45 7 40 1 46 8 41 1 47 8 42 1 48 9 43 1 49 9 44 1 50 13 45 1 51 17 46 1 52 18 47 1 53 20 48 1 54 23 49 1 55 24 50 1 56 25 51 1 57 25 52 1 58 25 53 1 59 31 54 1 60 31 55 1 @SUBSTRUCTURE 1 noname 1