@MOLECULE 71586832 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 -4.1346 -0.0394 0.9759 O.3 1 noname -0.2766 2 N1 1.9672 -2.5979 -5.0149 N.3 1 noname -0.3037 3 N2 -0.1729 -2.2099 -0.6871 N.3 1 noname -0.1303 4 N3 1.3163 -1.0027 1.3691 N.2 1 noname -0.2470 5 C1 1.3243 -1.6831 -4.0730 C.3 1 noname -0.0006 6 C2 0.8953 -2.4555 -2.8239 C.3 1 noname -0.0274 7 C3 0.2225 -1.4981 -1.8382 C.3 1 noname 0.0013 8 C4 2.3772 -1.8598 -6.2085 C.3 1 noname -0.0046 9 C5 1.0250 -3.6502 -5.3923 C.3 1 noname -0.0046 10 C6 -0.7621 -1.3714 0.1762 C.2 1 noname 0.0218 11 C7 1.6978 -4.6076 -6.3780 C.3 1 noname -0.0524 12 C8 3.3632 -0.7586 -5.8135 C.3 1 noname -0.0524 13 C9 -0.0059 -0.6781 1.1665 C.2 1 noname -0.0022 14 C10 -0.6387 0.2780 2.0614 C.2 1 noname 0.0179 15 C11 -2.1655 -1.1399 0.1385 C.2 1 noname -0.0142 16 C12 -2.7972 -0.2125 1.0374 C.2 1 noname 0.0060 17 C13 -2.0421 0.5268 1.9908 C.2 1 noname -0.0252 18 C14 0.1457 0.8724 3.0873 C.2 1 noname -0.0563 19 C15 1.4958 0.4681 3.2751 C.2 1 noname -0.0355 20 C16 2.0585 -0.4819 2.4014 C.2 1 noname -0.0356 21 C17 -4.4353 1.0030 0.0598 C.3 1 noname 0.0423 22 H1 0.4482 -1.2352 -4.5420 H 1 noname 0.0431 23 H2 2.0268 -0.8985 -3.7916 H 1 noname 0.0431 24 H3 0.1928 -3.2400 -3.1053 H 1 noname 0.0293 25 H4 1.7714 -2.9034 -2.3549 H 1 noname 0.0293 26 H5 -0.6536 -1.0502 -2.3073 H 1 noname 0.0432 27 H6 0.9249 -0.7135 -1.5568 H 1 noname 0.0432 28 H7 1.5011 -1.4120 -6.6775 H 1 noname 0.0427 29 H8 0.1489 -3.2023 -5.8613 H 1 noname 0.0427 30 H9 0.7193 -4.2005 -4.5025 H 1 noname 0.0427 31 H10 2.8565 -2.5419 -6.9107 H 1 noname 0.0427 32 H11 -0.7980 -2.9081 -0.9376 H 1 noname 0.1281 33 H12 3.6688 -0.2083 -6.7033 H 1 noname 0.0243 34 H13 2.8839 -0.0765 -5.1112 H 1 noname 0.0243 35 H14 4.2393 -1.2065 -5.3445 H 1 noname 0.0243 36 H15 0.9953 -5.3922 -6.6594 H 1 noname 0.0243 37 H16 2.0034 -4.0573 -7.2679 H 1 noname 0.0243 38 H17 2.5739 -5.0555 -5.9090 H 1 noname 0.0243 39 H18 -2.7359 -1.6429 -0.5412 H 1 noname 0.0667 40 H19 -2.4885 1.2105 2.6022 H 1 noname 0.0657 41 H20 -0.2602 1.5891 3.6889 H 1 noname 0.0630 42 H21 2.0510 0.8622 4.0347 H 1 noname 0.0638 43 H22 3.0229 -0.7854 2.5357 H 1 noname 0.0839 44 H23 -5.5152 1.1428 0.0101 H 1 noname 0.0535 45 H24 -4.0573 0.7390 -0.9279 H 1 noname 0.0535 46 H25 -3.9643 1.9275 0.3939 H 1 noname 0.0535 @BOND 1 1 16 1 2 1 21 1 3 2 5 1 4 2 8 1 5 2 9 1 6 3 7 1 7 3 10 1 8 3 32 1 9 4 13 1 10 4 20 2 11 5 6 1 12 5 22 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 26 1 18 7 27 1 19 8 12 1 20 8 28 1 21 8 31 1 22 9 11 1 23 9 29 1 24 9 30 1 25 10 13 2 26 10 15 1 27 11 36 1 28 11 37 1 29 11 38 1 30 12 33 1 31 12 34 1 32 12 35 1 33 13 14 1 34 14 17 2 35 14 18 1 36 15 16 2 37 15 39 1 38 16 17 1 39 17 40 1 40 18 19 2 41 18 41 1 42 19 20 1 43 19 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 @SUBSTRUCTURE 1 noname 1