@MOLECULE 50341051 43 46 1 SMALL USER_CHARGES @ATOM 1 N1 4.1579 -3.3952 7.0292 N.1 1 noname -0.1959 2 C1 3.9985 -3.7366 5.9448 C.1 1 noname 0.0621 3 C2 3.8093 -4.1416 4.6583 C.3 1 noname 0.0532 4 C3 4.0215 -2.9566 3.7141 C.3 1 noname 0.0164 5 N2 3.8257 -3.3759 2.3822 N.3 1 noname -0.1855 6 C4 4.0115 -2.3380 1.5553 C.2 1 noname 0.1048 7 N3 2.9682 -1.5253 1.2056 N.2 1 noname -0.2024 8 N4 5.2517 -2.0650 1.0392 N.2 1 noname -0.2318 9 C5 3.1706 -0.4730 0.3497 C.2 1 noname 0.1109 10 C6 5.4926 -1.0029 0.2049 C.2 1 noname 0.0722 11 N5 4.4331 -0.2044 -0.1298 N.2 1 noname -0.2279 12 N6 2.1017 0.2986 -0.0456 N.3 1 noname 0.0005 13 C7 6.8328 -0.7340 -0.3080 C.3 1 noname 0.0708 14 C8 0.9455 0.5467 0.6331 C.2 1 noname 0.0117 15 C9 1.9843 0.9882 -1.1995 C.2 1 noname -0.0662 16 N7 0.1082 1.3702 -0.0216 N.2 1 noname -0.2315 17 N8 0.6348 0.2360 1.9094 N.3 1 noname 0.0254 18 C10 0.7359 1.6560 -1.1568 C.2 1 noname 0.0072 19 C11 2.8238 1.0986 -2.3503 C.2 1 noname -0.0355 20 C12 0.9653 1.0731 2.9315 C.2 1 noname -0.0423 21 C13 0.2329 2.4490 -2.2183 C.2 1 noname -0.0099 22 C14 2.3259 1.8619 -3.4483 C.2 1 noname -0.0472 23 N9 0.6325 0.8435 4.2085 N.3 1 noname -0.0199 24 C15 1.6922 2.2712 2.9046 C.2 1 noname -0.0061 25 C16 1.0560 2.5178 -3.3777 C.2 1 noname -0.0437 26 N10 1.0934 1.7871 4.9489 N.2 1 noname -0.3292 27 C17 1.7620 2.6929 4.2112 C.2 1 noname 0.0112 28 H1 4.5950 -4.8759 4.4805 H 1 noname 0.0445 29 H2 2.7624 -4.4419 4.6134 H 1 noname 0.0445 30 H3 3.2360 -2.2253 3.9048 H 1 noname 0.0516 31 H4 5.0686 -2.6593 3.7719 H 1 noname 0.0516 32 H5 3.5830 -4.3023 2.0612 H 1 noname 0.1511 33 H6 7.5203 -0.5961 0.5265 H 1 noname 0.0312 34 H7 7.1644 -1.5752 -0.9167 H 1 noname 0.0312 35 H8 6.8143 0.1700 -0.9167 H 1 noname 0.0312 36 H9 0.1512 -0.6297 2.1012 H 1 noname 0.1384 37 H10 3.8027 0.6207 -2.3889 H 1 noname 0.0643 38 H11 -0.7217 2.9703 -2.1478 H 1 noname 0.0645 39 H12 2.9250 1.9452 -4.3551 H 1 noname 0.0623 40 H13 0.1032 0.0612 4.5664 H 1 noname 0.1765 41 H14 2.1193 2.7758 2.0379 H 1 noname 0.0670 42 H15 0.7037 3.0893 -4.2363 H 1 noname 0.0623 43 H16 2.2582 3.5849 4.5936 H 1 noname 0.0857 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 13 1 13 10 11 1 14 12 14 1 15 12 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 16 18 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 2 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 26 27 2 31 3 28 1 32 3 29 1 33 4 30 1 34 4 31 1 35 5 32 1 36 13 33 1 37 13 34 1 38 13 35 1 39 17 36 1 40 19 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 27 43 1 @SUBSTRUCTURE 1 noname 1