@MOLECULE DB03351 42 45 1 SMALL USER_CHARGES @ATOM 1 N1 1.0715 -0.4884 -1.2371 N.2 1 noname -0.2375 2 C1 1.5625 0.0947 -2.3719 C.2 1 noname 0.0911 3 C2 -0.2545 -0.4412 -0.9437 C.2 1 noname 0.0466 4 N2 0.6871 0.7195 -3.2177 N.2 1 noname -0.2448 5 N3 2.8728 0.0551 -2.6499 N.3 1 noname -0.0776 6 N4 -0.7072 -1.0733 0.1847 N.2 1 noname -0.2185 7 C3 -1.1621 0.2673 -1.8022 C.2 1 noname -0.0152 8 C4 -0.6510 0.8305 -2.9830 C.2 1 noname 0.0534 9 C5 -2.0019 -1.0085 0.5854 C.2 1 noname 0.0185 10 C6 -2.4991 0.3934 -1.4328 C.2 1 noname -0.0058 11 N5 -1.4546 1.4580 -3.8525 N.3 1 noname -0.1102 12 C7 -2.8483 -0.2315 -0.2253 C.2 1 noname -0.0101 13 C8 -3.4688 1.1237 -2.2440 C.3 1 noname 0.0102 14 C9 -4.1767 -0.1229 0.1730 C.3 1 noname 0.0269 15 N6 -4.4785 0.9717 1.0173 N.3 1 noname -0.1376 16 C10 -5.7636 1.1612 1.4627 C.2 1 noname -0.0141 17 C11 -6.0643 2.2586 2.3092 C.2 1 noname -0.0114 18 C12 -6.8411 0.2767 1.1009 C.2 1 noname -0.0549 19 C13 -7.4242 2.4327 2.7621 C.2 1 noname 0.0364 20 C14 -5.0872 3.2198 2.7495 C.2 1 noname -0.0295 21 C15 -8.1654 0.4357 1.5345 C.2 1 noname -0.0515 22 N7 -7.7452 3.4820 3.5796 N.2 1 noname -0.2700 23 C16 -8.4485 1.5255 2.3714 C.2 1 noname -0.0346 24 C17 -5.4602 4.2866 3.5919 C.2 1 noname -0.0517 25 C18 -6.8160 4.3955 3.9979 C.2 1 noname -0.0091 26 H1 3.3402 -0.8340 -2.7547 H 1 noname 0.1273 27 H2 3.3929 0.9145 -2.7547 H 1 noname 0.1273 28 H3 -2.3332 -1.5348 1.4806 H 1 noname 0.0843 29 H4 -1.2191 2.3839 -4.1802 H 1 noname 0.1258 30 H5 -2.2958 1.0051 -4.1802 H 1 noname 0.1258 31 H6 -4.1661 1.6490 -1.5915 H 1 noname 0.0280 32 H7 -2.9466 1.8446 -2.8731 H 1 noname 0.0280 33 H8 -4.0175 0.4228 -2.8731 H 1 noname 0.0280 34 H9 -4.7352 0.0502 -0.7469 H 1 noname 0.0483 35 H10 -4.3684 -1.0165 0.7670 H 1 noname 0.0483 36 H11 -3.7664 1.6271 1.3063 H 1 noname 0.1285 37 H12 -6.6397 -0.5752 0.4515 H 1 noname 0.0639 38 H13 -4.0454 3.1384 2.4392 H 1 noname 0.0630 39 H14 -8.9462 -0.2622 1.2322 H 1 noname 0.0623 40 H15 -9.4712 1.6683 2.7203 H 1 noname 0.0645 41 H16 -4.7163 5.0115 3.9223 H 1 noname 0.0638 42 H17 -7.1528 5.2026 4.6485 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 6 9 1 9 7 10 2 10 7 8 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 12 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 21 23 2 27 22 25 1 28 24 25 2 29 5 26 1 30 5 27 1 31 9 28 1 32 11 29 1 33 11 30 1 34 13 31 1 35 13 32 1 36 13 33 1 37 14 34 1 38 14 35 1 39 15 36 1 40 18 37 1 41 20 38 1 42 21 39 1 43 23 40 1 44 24 41 1 45 25 42 1 @SUBSTRUCTURE 1 noname 1