@MOLECULE 143036 54 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.2286 6.2385 -0.7856 O.3 1 noname -0.3783 2 C1 4.8888 6.0638 -1.3436 C.3 1 noname 0.0621 3 C2 7.0314 5.0875 -0.4022 C.3 1 noname 0.0595 4 C3 4.4555 4.6055 -1.6890 C.3 1 noname 0.0307 5 C4 6.1944 3.8679 0.0640 C.3 1 noname 0.0225 6 N1 5.0485 3.5004 -0.8522 N.3 1 noname -0.2905 7 C5 2.9206 4.5179 -1.6660 C.3 1 noname -0.0473 8 C6 5.3802 2.3200 -1.6989 C.3 1 noname 0.0364 9 C7 5.6897 1.0299 -0.9134 C.3 1 noname 0.0215 10 C8 4.2114 1.5694 -2.3968 C.3 1 noname 0.0215 11 N2 4.8385 0.4477 -1.8497 N.3 1 noname -0.0851 12 C9 5.1304 -0.6784 -2.4627 C.2 1 noname 0.0723 13 N3 6.1432 -0.5621 -3.3637 N.2 1 noname -0.2053 14 C10 4.5080 -1.9100 -2.1735 C.2 1 noname 0.0293 15 C11 6.5984 -1.6061 -4.0463 C.2 1 noname 0.0669 16 N4 4.9794 -2.9738 -2.8853 N.2 1 noname -0.2210 17 N5 7.5969 -1.4619 -4.9436 N.2 1 noname -0.1964 18 C12 5.9838 -2.8716 -3.8129 C.2 1 noname 0.0165 19 C13 8.0312 -2.5344 -5.6708 C.2 1 noname 0.0331 20 C14 6.4143 -3.9806 -4.5518 C.2 1 noname 0.0064 21 C15 9.0750 -2.3323 -6.6105 C.2 1 noname -0.0094 22 C16 7.4351 -3.8139 -5.4940 C.2 1 noname -0.0007 23 C17 9.2052 -1.0468 -7.2534 C.2 1 noname 0.0242 24 C18 9.9876 -3.4177 -6.9054 C.2 1 noname -0.0125 25 C19 10.2603 -0.9204 -8.1805 C.2 1 noname 0.0476 26 C20 11.0368 -3.2714 -7.8487 C.2 1 noname 0.0064 27 N6 10.6383 0.1196 -8.9257 N.2 1 noname -0.2002 28 C21 11.1323 -1.9982 -8.4575 C.2 1 noname 0.0336 29 C22 11.7019 -0.2668 -9.6483 C.2 1 noname 0.1319 30 O2 12.0196 -1.5556 -9.3774 O.3 1 noname -0.3533 31 N7 12.3583 0.5142 -10.5171 N.3 1 noname -0.0643 32 H1 4.2278 6.4026 -0.5458 H 1 noname 0.0582 33 H2 4.9266 6.6075 -2.2876 H 1 noname 0.0582 34 H3 7.5437 4.7924 -1.3179 H 1 noname 0.0579 35 H4 7.6068 5.4281 0.4587 H 1 noname 0.0579 36 H5 4.8708 4.3886 -2.6731 H 1 noname 0.0488 37 H6 6.8671 3.0107 0.0369 H 1 noname 0.0454 38 H7 5.7254 4.1633 1.0026 H 1 noname 0.0454 39 H8 2.5733 4.4981 -0.6330 H 1 noname 0.0247 40 H9 2.4995 5.3853 -2.1743 H 1 noname 0.0247 41 H10 2.6010 3.6082 -2.1743 H 1 noname 0.0247 42 H11 6.1258 2.8587 -2.2837 H 1 noname 0.0494 43 H12 6.7149 0.6864 -1.0513 H 1 noname 0.0452 44 H13 5.2412 1.0216 0.0800 H 1 noname 0.0452 45 H14 3.2467 1.7491 -1.9221 H 1 noname 0.0452 46 H15 4.2928 1.5723 -3.4838 H 1 noname 0.0452 47 H16 3.7089 -2.0325 -1.4423 H 1 noname 0.0873 48 H17 5.9611 -4.9596 -4.3957 H 1 noname 0.0647 49 H18 7.7621 -4.6707 -6.0831 H 1 noname 0.0646 50 H19 8.5376 -0.2100 -7.0482 H 1 noname 0.0653 51 H20 9.8811 -4.3777 -6.4002 H 1 noname 0.0630 52 H21 11.7237 -4.0828 -8.0894 H 1 noname 0.0651 53 H22 13.2753 0.2458 -10.8445 H 1 noname 0.1278 54 H23 11.9361 1.3713 -10.8445 H 1 noname 0.1278 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 11 1 13 11 12 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 18 1 21 17 19 1 22 18 20 2 23 19 21 1 24 19 22 2 25 20 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 1 31 25 28 2 32 26 28 1 33 27 29 2 34 28 30 1 35 29 31 1 36 29 30 1 37 2 32 1 38 2 33 1 39 3 34 1 40 3 35 1 41 4 36 1 42 5 37 1 43 5 38 1 44 7 39 1 45 7 40 1 46 7 41 1 47 8 42 1 48 9 43 1 49 9 44 1 50 10 45 1 51 10 46 1 52 14 47 1 53 20 48 1 54 22 49 1 55 23 50 1 56 24 51 1 57 26 52 1 58 31 53 1 59 31 54 1 @SUBSTRUCTURE 1 noname 1