@MOLECULE 50343222 42 45 1 SMALL USER_CHARGES @ATOM 1 S1 1.6683 0.0381 -0.1701 S.3 1 noname -0.1494 2 C1 1.8595 1.7699 -0.4808 C.2 1 noname 0.1125 3 C2 -0.0291 0.0945 0.2687 C.2 1 noname 0.0500 4 N1 0.6182 2.2702 -0.2414 N.2 1 noname -0.1899 5 N2 2.9625 2.4294 -0.8606 N.3 1 noname -0.0936 6 C3 -0.4013 1.4505 0.1464 C.2 1 noname 0.0414 7 C4 -0.9193 -0.8992 0.6676 C.2 1 noname 0.0142 8 C5 2.9185 3.7552 -1.0501 C.2 1 noname 0.1372 9 C6 -1.7183 1.9048 0.4070 C.2 1 noname -0.0004 10 C7 -2.2720 -0.4901 0.9515 C.2 1 noname -0.0144 11 O1 3.9473 4.3704 -1.4044 O.2 1 noname -0.2752 12 C8 1.6688 4.4812 -0.8428 C.3 1 noname 0.0099 13 C9 -2.6466 0.9028 0.8116 C.2 1 noname -0.0161 14 C10 -3.2582 -1.4654 1.3735 C.2 1 noname 0.0311 15 N3 -4.5529 -1.0671 1.6405 N.2 1 noname -0.2199 16 C11 -2.9073 -2.8564 1.5201 C.2 1 noname 0.0033 17 C12 -5.5581 -1.8961 2.0419 C.2 1 noname 0.0627 18 C13 -3.9283 -3.7194 1.9313 C.2 1 noname 0.0150 19 N4 -5.1745 -3.2035 2.1657 N.2 1 noname -0.2331 20 C14 -6.9155 -1.4325 2.3140 C.3 1 noname 0.0835 21 C15 -7.7081 -1.5022 1.0898 C.2 1 noname -0.0520 22 C16 -8.2788 -0.3487 0.5648 C.2 1 noname -0.0533 23 C17 -7.8919 -2.7221 0.4495 C.2 1 noname -0.0533 24 C18 -9.0334 -0.4151 -0.6007 C.2 1 noname -0.0603 25 C19 -8.6465 -2.7885 -0.7160 C.2 1 noname -0.0603 26 C20 -9.2173 -1.6350 -1.2411 C.2 1 noname -0.0596 27 H1 3.8269 1.9272 -1.0040 H 1 noname 0.1394 28 H2 -0.5791 -1.9313 0.7523 H 1 noname 0.0645 29 H3 -1.9982 2.9531 0.3033 H 1 noname 0.0646 30 H4 1.4840 4.5886 0.2260 H 1 noname 0.0324 31 H5 1.7419 5.4681 -1.2998 H 1 noname 0.0324 32 H6 0.8477 3.9290 -1.2998 H 1 noname 0.0324 33 H7 -3.6714 1.2102 1.0197 H 1 noname 0.0630 34 H8 -1.9062 -3.2418 1.3269 H 1 noname 0.0661 35 H9 -3.7539 -4.7866 2.0682 H 1 noname 0.0840 36 H10 -7.3558 -2.1418 3.0147 H 1 noname 0.0398 37 H11 -6.8404 -0.3783 2.5806 H 1 noname 0.0398 38 H12 -8.1347 0.6079 1.0669 H 1 noname 0.0625 39 H13 -7.4443 -3.6267 0.8612 H 1 noname 0.0625 40 H14 -9.4810 0.4895 -1.0124 H 1 noname 0.0622 41 H15 -8.7907 -3.7452 -1.2182 H 1 noname 0.0622 42 H16 -9.8090 -1.6871 -2.1550 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 19 1 23 20 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 5 27 1 31 7 28 1 32 9 29 1 33 12 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 16 34 1 38 18 35 1 39 20 36 1 40 20 37 1 41 22 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1