@MOLECULE 125351 44 48 1 SMALL USER_CHARGES @ATOM 1 N1 1.3279 0.1304 -0.0000 N.2 1 noname -0.2314 2 C1 2.0901 1.2626 0.0000 C.2 1 noname 0.0683 3 C2 -0.0253 0.0311 -0.0000 C.2 1 noname 0.0585 4 N2 3.4155 0.7829 0.0000 N.3 1 noname 0.0176 5 C3 1.3484 2.5256 -0.0000 C.2 1 noname 0.0421 6 C4 -0.7435 1.2630 -0.0000 C.2 1 noname 0.0229 7 C5 -0.7266 -1.2227 -0.0000 C.2 1 noname -0.0067 8 C6 4.7993 1.0015 -0.0000 C.2 1 noname 0.0024 9 N3 -0.0192 2.4112 -0.0000 N.2 1 noname -0.2168 10 C7 1.7597 3.9295 0.0000 C.2 1 noname 0.0376 11 C8 -2.1710 1.2821 -0.0000 C.2 1 noname -0.0114 12 C9 -2.1564 -1.2038 0.0000 C.2 1 noname -0.0467 13 C10 5.8405 -0.0190 -0.0000 C.2 1 noname 0.0046 14 C11 5.3216 2.3217 0.0000 C.2 1 noname -0.0394 15 N4 0.8782 5.0163 0.0000 N.2 1 noname -0.2496 16 C12 3.1358 4.2419 -0.0000 C.2 1 noname 0.0031 17 C13 -2.8647 0.0345 0.0000 C.2 1 noname -0.0499 18 C14 7.2167 0.2979 0.0000 C.2 1 noname -0.0589 19 C15 5.9046 -1.4175 -0.0000 C.2 1 noname 0.0272 20 C16 6.6781 2.6967 0.0000 C.2 1 noname -0.0465 21 C17 1.2615 6.3461 0.0000 C.2 1 noname 0.0580 22 C18 3.5691 5.5847 -0.0000 C.2 1 noname 0.0427 23 N5 7.9900 -0.8033 -0.0000 N.3 1 noname -0.0264 24 C19 7.6255 1.6543 0.0000 C.2 1 noname -0.0484 25 N6 7.2015 -1.8322 -0.0000 N.2 1 noname -0.3148 26 N7 2.6263 6.5768 0.0000 N.2 1 noname -0.2442 27 C20 0.2893 7.4353 0.0000 C.3 1 noname 0.0672 28 N8 4.8756 5.8822 -0.0000 N.3 1 noname -0.1157 29 H1 3.3313 -0.2236 0.0000 H 1 noname 0.1358 30 H2 -0.1851 -2.1686 0.0000 H 1 noname 0.0646 31 H3 -2.7173 2.2252 -0.0000 H 1 noname 0.0646 32 H4 -2.7114 -2.1420 0.0000 H 1 noname 0.0623 33 H5 4.6002 3.1389 0.0000 H 1 noname 0.0639 34 H6 3.8717 3.4378 -0.0000 H 1 noname 0.0679 35 H7 -3.9547 0.0274 0.0000 H 1 noname 0.0623 36 H8 5.0525 -2.0972 -0.0000 H 1 noname 0.0863 37 H9 6.9804 3.7440 0.0000 H 1 noname 0.0623 38 H10 8.9989 -0.8499 -0.0000 H 1 noname 0.1754 39 H11 8.6874 1.9002 -0.0000 H 1 noname 0.0643 40 H12 0.0473 7.7064 1.0277 H 1 noname 0.0312 41 H13 0.7112 8.2990 -0.5138 H 1 noname 0.0312 42 H14 -0.6166 7.1137 -0.5138 H 1 noname 0.0312 43 H15 5.5622 5.1415 -0.0000 H 1 noname 0.1257 44 H16 5.1738 6.8472 -0.0000 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 2 11 6 9 1 12 7 12 1 13 8 13 2 14 8 14 1 15 10 15 2 16 10 16 1 17 11 17 1 18 12 17 2 19 13 18 1 20 13 19 1 21 14 20 2 22 15 21 1 23 16 22 2 24 18 23 1 25 18 24 2 26 19 25 2 27 20 24 1 28 21 26 2 29 21 27 1 30 22 28 1 31 22 26 1 32 23 25 1 33 4 29 1 34 7 30 1 35 11 31 1 36 12 32 1 37 14 33 1 38 16 34 1 39 17 35 1 40 19 36 1 41 20 37 1 42 23 38 1 43 24 39 1 44 27 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 @SUBSTRUCTURE 1 noname 1