@MOLECULE DB04715 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.5782 6.3615 -1.8760 O.2 1 noname -0.2986 2 C1 1.9821 5.4259 -1.2998 C.2 1 noname 0.0935 3 C2 2.1516 4.1183 -1.7398 C.2 1 noname -0.0110 4 C3 1.1077 5.7066 -0.1648 C.3 1 noname -0.0010 5 C4 1.4888 3.0780 -1.0991 C.2 1 noname 0.0029 6 C5 2.9841 3.8511 -2.8204 C.2 1 noname -0.0141 7 C6 1.6584 1.7704 -1.5391 C.2 1 noname -0.0172 8 C7 3.1536 2.5435 -3.2604 C.2 1 noname -0.0402 9 C8 0.9955 0.7301 -0.8985 C.2 1 noname -0.0389 10 C9 2.4908 1.5032 -2.6198 C.2 1 noname -0.0187 11 N1 0.6373 0.6711 0.3952 N.3 1 noname -0.0509 12 C10 0.5627 -0.4737 -1.4672 C.2 1 noname 0.0286 13 N2 0.8795 1.5374 1.3767 N.2 1 noname -0.2828 14 C11 -0.0201 -0.5046 0.6061 C.2 1 noname -0.0228 15 N3 -0.0603 -1.2164 -0.5288 N.2 1 noname -0.2245 16 C12 0.4817 1.2865 2.6714 C.2 1 noname 0.0445 17 C13 -0.4995 -0.8370 1.9001 C.2 1 noname 0.0165 18 N4 0.7549 2.1589 3.6512 N.3 1 noname -0.1020 19 C14 -0.2235 0.0853 2.9476 C.2 1 noname 0.0182 20 C15 0.1571 3.4010 3.3547 C.3 1 noname 0.0043 21 C16 0.4690 4.3971 4.4733 C.3 1 noname -0.0284 22 C17 -0.1797 5.7449 4.1516 C.3 1 noname -0.0489 23 C18 1.3182 5.5410 3.9155 C.3 1 noname -0.0489 24 H1 0.7696 4.7680 0.2742 H 1 noname 0.0313 25 H2 1.6555 6.2807 0.5825 H 1 noname 0.0313 26 H3 0.2454 6.2807 -0.5037 H 1 noname 0.0313 27 H4 0.8361 3.2875 -0.2517 H 1 noname 0.0637 28 H5 3.5038 4.6669 -3.3228 H 1 noname 0.0630 29 H6 3.8064 2.3339 -4.1078 H 1 noname 0.0623 30 H7 2.6238 0.4778 -2.9648 H 1 noname 0.0629 31 H8 0.6934 -0.7903 -2.5020 H 1 noname 0.0861 32 H9 -1.0540 -1.7578 2.0811 H 1 noname 0.0661 33 H10 1.3087 1.9238 4.4625 H 1 noname 0.1296 34 H11 -0.5531 -0.1288 3.9643 H 1 noname 0.0657 35 H12 0.6474 3.7473 2.4449 H 1 noname 0.0435 36 H13 -0.9165 3.2123 3.3573 H 1 noname 0.0435 37 H14 0.5177 3.7445 5.3451 H 1 noname 0.0316 38 H15 -0.7999 5.7683 3.2556 H 1 noname 0.0270 39 H16 -0.4424 6.3597 5.0125 H 1 noname 0.0270 40 H17 1.9796 6.0301 4.6306 H 1 noname 0.0270 41 H18 1.6221 5.4386 2.8737 H 1 noname 0.0270 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 1 12 9 12 2 13 11 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 14 15 2 19 16 18 1 20 16 19 1 21 17 19 2 22 18 20 1 23 20 21 1 24 21 22 1 25 21 23 1 26 22 23 1 27 4 24 1 28 4 25 1 29 4 26 1 30 5 27 1 31 6 28 1 32 8 29 1 33 10 30 1 34 12 31 1 35 17 32 1 36 18 33 1 37 19 34 1 38 20 35 1 39 20 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1