@MOLECULE 86278250 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8175 1.2718 2.0684 O.3 1 noname -0.3751 2 O2 -1.7916 3.8262 4.4828 O.3 1 noname -0.3776 3 N1 -2.8175 5.1215 7.7777 N.3 1 noname -0.3070 4 C1 -0.1406 -0.1116 0.1794 C.3 1 noname -0.0008 5 C2 1.2714 -0.3322 0.6841 C.3 1 noname -0.0246 6 C3 1.7753 0.8906 -0.0603 C.3 1 noname -0.0331 7 C4 -0.4718 1.3276 0.6923 C.3 1 noname 0.0639 8 C5 0.0815 -0.1686 -1.3719 C.3 1 noname -0.0446 9 C6 0.9011 2.0239 0.5331 C.3 1 noname -0.0228 10 C7 1.4539 0.5498 -1.5447 C.3 1 noname -0.0492 11 C8 -1.0758 -1.1941 0.7240 C.3 1 noname -0.0566 12 C9 1.3216 -0.0689 2.1904 C.3 1 noname -0.0590 13 C10 1.9127 -1.6633 0.2868 C.3 1 noname -0.0590 14 C11 -1.1183 2.5791 2.5343 C.3 1 noname 0.0705 15 C12 -1.4908 2.5190 4.0170 C.3 1 noname 0.0702 16 C13 -2.1374 3.7704 5.8590 C.3 1 noname 0.0595 17 C14 -2.4615 5.1790 6.3609 C.3 1 noname 0.0212 18 C15 -3.1272 6.4674 8.2574 C.3 1 noname -0.0135 19 C16 -1.6947 4.5786 8.5407 C.3 1 noname -0.0135 20 H1 2.8358 1.1154 0.0539 H 1 noname 0.0309 21 H2 -1.2643 1.7637 0.0842 H 1 noname 0.0609 22 H3 -0.6963 0.4088 -1.8717 H 1 noname 0.0273 23 H4 0.1636 -1.2060 -1.6960 H 1 noname 0.0273 24 H5 0.8158 2.8341 -0.1910 H 1 noname 0.0296 25 H6 1.2850 2.3168 1.5103 H 1 noname 0.0296 26 H7 1.3125 1.4728 -2.1071 H 1 noname 0.0270 27 H8 2.1967 -0.1388 -1.9474 H 1 noname 0.0270 28 H9 -2.0860 -1.0219 0.3526 H 1 noname 0.0237 29 H10 -1.0780 -1.1580 1.8134 H 1 noname 0.0237 30 H11 -0.7293 -2.1734 0.3937 H 1 noname 0.0237 31 H12 2.3371 -0.2276 2.5534 H 1 noname 0.0236 32 H13 0.6424 -0.7513 2.7014 H 1 noname 0.0236 33 H14 2.9202 -1.7186 0.6989 H 1 noname 0.0236 34 H15 1.3144 -2.4860 0.6783 H 1 noname 0.0236 35 H16 1.9602 -1.7337 -0.7999 H 1 noname 0.0236 36 H17 1.0212 0.9597 2.3897 H 1 noname 0.0236 37 H18 -1.9554 2.9838 1.9655 H 1 noname 0.0590 38 H19 -0.2467 3.2206 2.4043 H 1 noname 0.0590 39 H20 -2.3624 1.8774 4.1469 H 1 noname 0.0590 40 H21 -0.6537 2.1142 4.5858 H 1 noname 0.0590 41 H22 -3.0090 3.1289 5.9889 H 1 noname 0.0579 42 H23 -1.3003 3.3657 6.4278 H 1 noname 0.0579 43 H24 -3.2986 5.5837 5.7921 H 1 noname 0.0454 44 H25 -1.5899 5.8205 6.2310 H 1 noname 0.0454 45 H26 -3.3926 6.4246 9.3137 H 1 noname 0.0394 46 H27 -3.9643 6.8722 7.6885 H 1 noname 0.0394 47 H28 -2.2556 7.1090 8.1274 H 1 noname 0.0394 48 H29 -1.9601 4.5358 9.5970 H 1 noname 0.0394 49 H30 -1.4638 3.5752 8.1831 H 1 noname 0.0394 50 H31 -0.8231 5.2202 8.4108 H 1 noname 0.0394 @BOND 1 1 7 1 2 1 14 1 3 2 15 1 4 2 16 1 5 3 17 1 6 3 18 1 7 3 19 1 8 4 5 1 9 4 7 1 10 4 8 1 11 4 11 1 12 5 6 1 13 5 12 1 14 5 13 1 15 6 9 1 16 6 10 1 17 6 20 1 18 7 9 1 19 7 21 1 20 8 10 1 21 8 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 11 28 1 28 11 29 1 29 11 30 1 30 12 31 1 31 12 32 1 32 12 36 1 33 13 33 1 34 13 34 1 35 13 35 1 36 14 15 1 37 14 37 1 38 14 38 1 39 15 39 1 40 15 40 1 41 16 17 1 42 16 41 1 43 16 42 1 44 17 43 1 45 17 44 1 46 18 45 1 47 18 46 1 48 18 47 1 49 19 48 1 50 19 49 1 51 19 50 1 @SUBSTRUCTURE 1 noname 1