@MOLECULE 50341050 40 43 1 SMALL USER_CHARGES @ATOM 1 N1 3.6734 -4.9007 5.2631 N.1 1 noname -0.1903 2 C1 3.8326 -4.0115 4.5546 C.1 1 noname 0.0717 3 C2 4.0215 -2.9566 3.7141 C.3 1 noname 0.0906 4 N2 3.8257 -3.3759 2.3822 N.3 1 noname -0.1854 5 C3 4.0115 -2.3380 1.5553 C.2 1 noname 0.1049 6 N3 2.9682 -1.5253 1.2056 N.2 1 noname -0.1869 7 N4 5.2517 -2.0650 1.0392 N.2 1 noname -0.2170 8 C4 3.1706 -0.4730 0.3497 C.2 1 noname 0.1145 9 C5 5.4926 -1.0029 0.2049 C.2 1 noname 0.0757 10 N5 4.4331 -0.2044 -0.1298 N.2 1 noname -0.2095 11 N6 2.1017 0.2986 -0.0456 N.3 1 noname 0.0005 12 C6 6.8328 -0.7340 -0.3080 C.3 1 noname 0.0707 13 C7 0.9455 0.5467 0.6331 C.2 1 noname 0.0117 14 C8 1.9843 0.9882 -1.1995 C.2 1 noname -0.0662 15 N7 0.1082 1.3702 -0.0216 N.2 1 noname -0.2315 16 N8 0.6348 0.2360 1.9094 N.3 1 noname 0.0254 17 C9 0.7359 1.6560 -1.1568 C.2 1 noname 0.0072 18 C10 2.8238 1.0986 -2.3503 C.2 1 noname -0.0355 19 C11 0.9653 1.0731 2.9315 C.2 1 noname -0.0423 20 C12 0.2329 2.4490 -2.2183 C.2 1 noname -0.0099 21 C13 2.3259 1.8619 -3.4483 C.2 1 noname -0.0472 22 N9 0.6325 0.8435 4.2085 N.3 1 noname -0.0199 23 C14 1.6922 2.2712 2.9046 C.2 1 noname -0.0061 24 C15 1.0560 2.5178 -3.3777 C.2 1 noname -0.0437 25 N10 1.0934 1.7871 4.9489 N.2 1 noname -0.3292 26 C16 1.7620 2.6929 4.2112 C.2 1 noname 0.0112 27 H1 3.2362 -2.2377 3.9478 H 1 noname 0.0594 28 H2 5.0688 -2.6717 3.8149 H 1 noname 0.0594 29 H3 3.5830 -4.3023 2.0612 H 1 noname 0.1323 30 H4 7.5203 -0.5961 0.5265 H 1 noname 0.0312 31 H5 7.1644 -1.5752 -0.9167 H 1 noname 0.0312 32 H6 6.8143 0.1700 -0.9167 H 1 noname 0.0312 33 H7 0.1512 -0.6297 2.1012 H 1 noname 0.1384 34 H8 3.8027 0.6207 -2.3889 H 1 noname 0.0643 35 H9 -0.7217 2.9703 -2.1478 H 1 noname 0.0645 36 H10 2.9250 1.9452 -4.3551 H 1 noname 0.0623 37 H11 0.1032 0.0612 4.5664 H 1 noname 0.1765 38 H12 2.1193 2.7758 2.0379 H 1 noname 0.0670 39 H13 0.7037 3.0893 -4.2363 H 1 noname 0.0623 40 H14 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 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 12 1 12 9 10 1 13 11 13 1 14 11 14 1 15 13 15 2 16 13 16 1 17 14 17 2 18 14 18 1 19 15 17 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 2 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 1 29 25 26 2 30 3 27 1 31 3 28 1 32 4 29 1 33 12 30 1 34 12 31 1 35 12 32 1 36 16 33 1 37 18 34 1 38 20 35 1 39 21 36 1 40 22 37 1 41 23 38 1 42 24 39 1 43 26 40 1 @SUBSTRUCTURE 1 noname 1