@MOLECULE 115949 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.8736 6.3296 -2.5054 O.2 1 noname -0.2818 2 C1 0.9488 6.0489 -1.7127 C.2 1 noname 0.0521 3 N1 0.9342 6.6683 -0.3485 N.3 1 noname 0.0255 4 C2 -0.1059 5.1174 -2.1338 C.2 1 noname -0.0070 5 O2 2.1414 7.2892 -0.1500 O.3 1 noname -0.2980 6 C3 0.7554 5.7913 0.8322 C.3 1 noname 0.0612 7 C4 -0.8344 5.4732 -3.3055 C.2 1 noname -0.0026 8 C5 -0.3100 3.9027 -1.4098 C.2 1 noname -0.0067 9 C6 3.0159 6.3921 0.5568 C.3 1 noname 0.0965 10 C7 2.1027 5.6708 1.5347 C.3 1 noname 0.0950 11 C8 -1.8309 4.5721 -3.7576 C.2 1 noname -0.0230 12 C9 -0.5642 6.7205 -4.0146 C.3 1 noname 0.0093 13 C10 -1.3234 3.0262 -1.8708 C.2 1 noname -0.0264 14 O3 2.0767 6.3428 2.7852 O.3 1 noname -0.3891 15 C11 -2.0980 3.3498 -3.0586 C.2 1 noname -0.0109 16 C12 -3.1262 2.4455 -3.5469 C.2 1 noname 0.0475 17 N2 -3.3442 1.3501 -2.7438 N.2 1 noname -0.2230 18 C13 -3.9061 2.5718 -4.7602 C.2 1 noname 0.0399 19 C14 -4.2401 0.3598 -3.0091 C.2 1 noname 0.0453 20 C15 -3.8933 3.5131 -5.6979 C.1 1 noname -0.0102 21 C16 -4.8244 1.5382 -5.0116 C.2 1 noname 0.0368 22 N3 -4.9637 0.4891 -4.1562 N.2 1 noname -0.2316 23 C17 -3.9205 4.3410 -6.5761 C.1 1 noname -0.0269 24 C18 -5.6469 1.5912 -6.2167 C.3 1 noname 0.0467 25 C19 -3.9427 5.2640 -7.5323 C.2 1 noname -0.0258 26 C20 -5.3679 0.3586 -7.0792 C.3 1 noname -0.0597 27 C21 -3.9067 6.6508 -7.1873 C.2 1 noname 0.0129 28 C22 -3.9930 4.8992 -8.9189 C.2 1 noname -0.0243 29 N4 -3.9238 7.5679 -8.2199 N.2 1 noname -0.2633 30 C23 -4.0098 5.8640 -9.9684 C.2 1 noname -0.0315 31 C24 -3.9728 7.2259 -9.5576 C.2 1 noname 0.0173 32 N5 -3.9858 8.1936 -10.4844 N.3 1 noname -0.1209 33 H1 0.0771 6.3121 1.5080 H 1 noname 0.0489 34 H2 0.4935 4.8043 0.4510 H 1 noname 0.0489 35 H3 0.2883 3.6528 -0.5336 H 1 noname 0.0631 36 H4 3.3886 5.6708 -0.1705 H 1 noname 0.0616 37 H5 3.7159 7.0079 1.1215 H 1 noname 0.0616 38 H6 2.4086 4.6644 1.8206 H 1 noname 0.0640 39 H7 -2.3988 4.8223 -4.6538 H 1 noname 0.0632 40 H8 -0.3914 7.5187 -3.2928 H 1 noname 0.0280 41 H9 0.3200 6.5986 -4.6402 H 1 noname 0.0280 42 H10 -1.4197 6.9753 -4.6402 H 1 noname 0.0280 43 H11 -1.5063 2.1070 -1.3143 H 1 noname 0.0629 44 H12 2.0619 5.6969 3.4953 H 1 noname 0.2106 45 H13 -4.3711 -0.4902 -2.3395 H 1 noname 0.1061 46 H14 -6.6807 1.5281 -5.8771 H 1 noname 0.0329 47 H15 -5.3082 2.4655 -6.7726 H 1 noname 0.0329 48 H16 -5.1737 -0.4991 -6.4352 H 1 noname 0.0234 49 H17 -6.2336 0.1519 -7.7084 H 1 noname 0.0234 50 H18 -4.4975 0.5449 -7.7084 H 1 noname 0.0234 51 H19 -3.8669 7.0022 -6.1563 H 1 noname 0.0853 52 H20 -4.0197 3.8430 -9.1867 H 1 noname 0.0637 53 H21 -4.0485 5.5783 -11.0196 H 1 noname 0.0656 54 H22 -3.1161 8.5700 -10.8337 H 1 noname 0.1257 55 H23 -4.8653 8.5466 -10.8337 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 10 6 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 10 1 14 10 14 1 15 11 15 2 16 13 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 1 22 18 21 2 23 19 22 2 24 20 23 3 25 21 24 1 26 21 22 1 27 23 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 6 33 1 37 6 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 12 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 14 44 1 48 19 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 30 53 1 57 32 54 1 58 32 55 1 @SUBSTRUCTURE 1 noname 1