@MOLECULE 66555680 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 -4.7575 -6.1032 -1.1926 O.2 1 noname -0.2871 2 N1 -1.8748 -2.7197 -1.5630 N.3 1 noname 0.0203 3 N2 -6.9641 -5.0844 -2.5806 N.3 1 noname -0.0239 4 N3 0.0382 -0.0580 -5.2831 N.3 1 noname -0.0446 5 N4 -1.9774 -2.9793 -0.2849 N.2 1 noname -0.3168 6 N5 0.7475 1.5148 -3.8909 N.2 1 noname -0.2480 7 N6 -3.0687 -3.5599 -3.4776 N.3 1 noname -0.1225 8 C1 -1.0433 -1.7597 -2.1341 C.2 1 noname 0.0009 9 C2 -3.5957 -4.1236 -1.2464 C.2 1 noname 0.0192 10 C3 -5.8758 -4.3537 -2.2429 C.2 1 noname -0.0611 11 C4 -0.1951 -0.4576 -4.0242 C.2 1 noname -0.0677 12 C5 -2.8255 -3.4598 -2.1713 C.2 1 noname 0.0120 13 C6 -7.8650 -4.3114 -3.2172 C.2 1 noname -0.0657 14 C7 -7.3704 -3.0028 -3.2593 C.2 1 noname -0.0248 15 C8 -0.7787 -1.6283 -3.5404 C.2 1 noname -0.0189 16 C9 0.2610 0.5194 -3.1492 C.2 1 noname -0.0128 17 C10 -4.7487 -4.8958 -1.5425 C.2 1 noname 0.0761 18 C11 -6.1016 -3.0354 -2.6803 C.2 1 noname 0.0021 19 C12 -0.4803 -0.7756 -1.2678 C.2 1 noname -0.0246 20 C13 0.1758 0.3696 -1.7581 C.2 1 noname -0.0081 21 C14 -2.9959 -3.8209 -0.0345 C.2 1 noname 0.0385 22 C15 0.5975 1.1523 -5.1819 C.2 1 noname -0.0450 23 C16 -9.1215 -4.6399 -3.7650 C.2 1 noname -0.0413 24 C17 -8.1400 -1.9444 -3.7857 C.2 1 noname -0.0401 25 C18 -9.8694 -3.6018 -4.3750 C.2 1 noname -0.0510 26 C19 -9.3962 -2.2630 -4.3592 C.2 1 noname -0.0542 27 C20 0.9972 1.9867 -6.3138 C.3 1 noname 0.0415 28 H1 -0.9696 -2.3253 -4.2508 H 1 noname 0.0663 29 H2 -7.0759 -6.0241 -2.3812 H 1 noname 0.1529 30 H3 -5.4669 -2.2368 -2.5911 H 1 noname 0.0650 31 H4 -0.5664 -0.8861 -0.2571 H 1 noname 0.0643 32 H5 0.5621 1.0821 -1.1261 H 1 noname 0.0646 33 H6 -0.1670 -0.5432 -6.1026 H 1 noname 0.1540 34 H7 -3.2890 -4.1500 0.8893 H 1 noname 0.0865 35 H8 -9.4820 -5.6023 -3.7214 H 1 noname 0.0642 36 H9 -7.8049 -0.9722 -3.7436 H 1 noname 0.0629 37 H10 -2.5176 -3.0062 -4.0332 H 1 noname 0.1256 38 H11 -4.0027 -3.3618 -3.6487 H 1 noname 0.1256 39 H12 -10.7636 -3.8209 -4.8283 H 1 noname 0.0623 40 H13 -9.9715 -1.5169 -4.7672 H 1 noname 0.0622 41 H14 0.1249 2.2055 -6.9297 H 1 noname 0.0309 42 H15 1.4245 2.9191 -5.9448 H 1 noname 0.0309 43 H16 1.7400 1.4577 -6.9107 H 1 noname 0.0309 @BOND 1 1 17 2 2 2 5 1 3 2 8 1 4 2 12 1 5 3 10 1 6 3 13 1 7 3 29 1 8 4 11 1 9 4 22 1 10 4 33 1 11 5 21 2 12 6 16 1 13 6 22 2 14 7 12 1 15 7 37 1 16 7 38 1 17 8 15 2 18 8 19 1 19 9 12 2 20 9 17 1 21 9 21 1 22 10 17 1 23 10 18 2 24 11 15 1 25 11 16 2 26 13 14 1 27 13 23 2 28 14 18 1 29 14 24 2 30 15 28 1 31 16 20 1 32 18 30 1 33 19 20 2 34 19 31 1 35 20 32 1 36 21 34 1 37 22 27 1 38 23 25 1 39 23 35 1 40 24 26 1 41 24 36 1 42 25 26 2 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 27 43 1 @SUBSTRUCTURE 1 noname 1