@MOLECULE 50430333 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4166 0.5323 -0.0978 O.2 1 noname -0.2887 2 C1 -0.4405 0.7980 -0.8320 C.2 1 noname 0.0514 3 N1 0.3824 1.8535 -0.5458 N.3 1 noname 0.0435 4 C2 -0.1648 0.0191 -1.9690 C.2 1 noname 0.0336 5 C3 1.4557 2.2264 -1.3150 C.2 1 noname -0.0048 6 C4 1.0134 0.3365 -2.7342 C.2 1 noname 0.0444 7 C5 -1.0849 -0.9595 -2.4262 C.2 1 noname 0.0135 8 N2 1.7684 1.4397 -2.3851 N.2 1 noname -0.2162 9 C6 2.2343 3.4206 -1.0001 C.3 1 noname 0.0837 10 C7 1.3535 -0.4208 -3.8875 C.2 1 noname -0.0002 11 C8 -0.8214 -1.6698 -3.6398 C.2 1 noname -0.0208 12 N3 3.6171 3.2295 -1.4348 N.3 1 noname -0.3181 13 C9 1.6614 4.5715 -1.6920 C.2 1 noname -0.0559 14 C10 0.4318 -1.4272 -4.3040 C.2 1 noname -0.0128 15 C11 -1.8347 -2.5934 -4.1548 C.2 1 noname 0.0099 16 C12 1.1960 5.6597 -0.9630 C.2 1 noname -0.0408 17 C13 1.5812 4.5792 -3.0796 C.2 1 noname -0.0408 18 C14 -1.7236 -3.5995 -5.1276 C.2 1 noname 0.0275 19 C15 -3.2024 -2.6762 -3.8283 C.2 1 noname -0.0740 20 C16 0.6505 6.7555 -1.6216 C.2 1 noname -0.0277 21 C17 1.0358 5.6749 -3.7383 C.2 1 noname -0.0277 22 N4 -2.9217 -4.1777 -5.3290 N.2 1 noname -0.2990 23 N5 -3.8005 -3.6286 -4.5503 N.3 1 noname -0.0307 24 C18 0.5704 6.7631 -3.0093 C.2 1 noname 0.0002 25 O2 0.0406 7.8273 -3.6490 O.3 1 noname -0.2774 26 C19 -1.3578 7.6370 -3.8064 C.3 1 noname 0.0423 27 H1 0.1850 2.3916 0.2858 H 1 noname 0.1387 28 H2 -1.9871 -1.1640 -1.8496 H 1 noname 0.0638 29 H3 2.2111 3.5955 0.0755 H 1 noname 0.0592 30 H4 2.2815 -0.2376 -4.4292 H 1 noname 0.0645 31 H5 3.9749 2.2970 -1.5849 H 1 noname 0.1194 32 H6 4.2145 4.0299 -1.5849 H 1 noname 0.1194 33 H7 0.6966 -2.0374 -5.1675 H 1 noname 0.0629 34 H8 1.2588 5.6537 0.1252 H 1 noname 0.0627 35 H9 1.9462 3.7259 -3.6513 H 1 noname 0.0627 36 H10 -0.8196 -3.8949 -5.6603 H 1 noname 0.0863 37 H11 -3.7385 -2.0704 -3.0979 H 1 noname 0.0813 38 H12 0.2856 7.6088 -1.0499 H 1 noname 0.0650 39 H13 0.9729 5.6809 -4.8265 H 1 noname 0.0650 40 H14 -4.7742 -3.8945 -4.5129 H 1 noname 0.1747 41 H15 -1.8284 7.5730 -2.8253 H 1 noname 0.0535 42 H16 -1.7791 8.4779 -4.3573 H 1 noname 0.0535 43 H17 -1.5391 6.7142 -4.3573 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 9 5 1 9 6 10 1 10 6 8 1 11 7 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 13 16 2 18 13 17 1 19 15 18 1 20 15 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 23 1 25 20 24 2 26 21 24 1 27 22 23 1 28 24 25 1 29 25 26 1 30 3 27 1 31 7 28 1 32 9 29 1 33 10 30 1 34 12 31 1 35 12 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 21 39 1 43 23 40 1 44 26 41 1 45 26 42 1 46 26 43 1 @SUBSTRUCTURE 1 noname 1