@MOLECULE 72710652 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.9718 1.4373 1.4626 O.2 1 noname -0.2951 2 N1 -0.1567 -1.8752 1.2206 N.3 1 noname -0.2996 3 N2 -0.5937 0.5830 -0.2253 N.3 1 noname -0.0675 4 C1 0.5148 -1.4228 -1.2057 C.3 1 noname -0.0120 5 C2 -1.9377 -1.5785 -0.5006 C.3 1 noname -0.0121 6 C3 0.9586 -1.9954 0.1957 C.3 1 noname 0.0137 7 C4 -0.8988 -1.9561 -1.6073 C.3 1 noname -0.0421 8 C5 -2.0008 -0.0091 -0.3149 C.3 1 noname 0.0211 9 C6 -1.5042 -2.3515 0.7812 C.3 1 noname 0.0029 10 C7 0.4162 0.1287 -1.1941 C.3 1 noname 0.0104 11 C8 1.4868 -3.4660 0.1794 C.3 1 noname -0.0372 12 C9 -2.9417 0.5331 0.8347 C.3 1 noname -0.0363 13 C10 0.1634 -2.2187 2.6322 C.3 1 noname -0.0015 14 C11 1.9826 -3.8781 1.5963 C.3 1 noname -0.0506 15 C12 1.1038 -3.4486 2.8117 C.3 1 noname -0.0403 16 C13 -2.6596 2.0247 1.2231 C.3 1 noname -0.0435 17 C14 -0.1033 1.5036 0.8284 C.2 1 noname 0.0430 18 C15 -1.2132 2.5573 0.9660 C.3 1 noname 0.0215 19 H1 1.2369 -1.6715 -1.9865 H 1 noname 0.0332 20 H2 -2.9072 -1.9884 -0.8352 H 1 noname 0.0332 21 H3 1.8110 -1.3817 0.5287 H 1 noname 0.0470 22 H4 -1.1995 -1.5101 -2.5553 H 1 noname 0.0274 23 H5 -0.8795 -3.0432 -1.6848 H 1 noname 0.0274 24 H6 -2.4663 0.3972 -1.2216 H 1 noname 0.0475 25 H7 -2.2293 -2.1736 1.5754 H 1 noname 0.0434 26 H8 -1.4703 -3.4197 0.5668 H 1 noname 0.0434 27 H9 0.1500 0.4833 -2.1898 H 1 noname 0.0439 28 H10 1.3752 0.5760 -0.9325 H 1 noname 0.0439 29 H11 0.6865 -4.1361 -0.1346 H 1 noname 0.0282 30 H12 2.2977 -3.5802 -0.5400 H 1 noname 0.0282 31 H13 -3.9834 0.4273 0.5318 H 1 noname 0.0283 32 H14 -2.7186 -0.0621 1.7202 H 1 noname 0.0283 33 H15 -0.7615 -2.3850 3.1844 H 1 noname 0.0430 34 H16 0.7435 -1.3808 3.0188 H 1 noname 0.0430 35 H17 2.1421 -4.9560 1.6262 H 1 noname 0.0267 36 H18 2.9261 -3.3488 1.7297 H 1 noname 0.0267 37 H19 0.5228 -4.3026 3.1597 H 1 noname 0.0279 38 H20 1.7661 -3.2480 3.6539 H 1 noname 0.0279 39 H21 -3.3796 2.6727 0.7233 H 1 noname 0.0272 40 H22 -2.8622 2.0862 2.2923 H 1 noname 0.0272 41 H23 -1.2141 3.2010 0.0864 H 1 noname 0.0361 42 H24 -0.9371 3.2526 1.7587 H 1 noname 0.0361 @BOND 1 1 17 2 2 2 6 1 3 2 9 1 4 2 13 1 5 3 8 1 6 3 10 1 7 3 17 1 8 4 6 1 9 4 7 1 10 4 10 1 11 4 19 1 12 5 7 1 13 5 8 1 14 5 9 1 15 5 20 1 16 6 11 1 17 6 21 1 18 7 22 1 19 7 23 1 20 8 12 1 21 8 24 1 22 9 25 1 23 9 26 1 24 10 27 1 25 10 28 1 26 11 14 1 27 11 29 1 28 11 30 1 29 12 16 1 30 12 31 1 31 12 32 1 32 13 15 1 33 13 33 1 34 13 34 1 35 14 15 1 36 14 35 1 37 14 36 1 38 15 37 1 39 15 38 1 40 16 18 1 41 16 39 1 42 16 40 1 43 17 18 1 44 18 41 1 45 18 42 1 @SUBSTRUCTURE 1 noname 1