@MOLECULE 76968827 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 3.3615 -2.0103 0.2387 O.3 1 noname -0.3866 2 N1 0.0281 -0.2534 0.8291 N.3 1 noname -0.2968 3 N2 -0.1851 -4.1533 -2.5388 N.2 1 noname -0.2476 4 C1 1.4732 1.4000 2.1973 C.3 1 noname -0.0311 5 C2 1.3734 -0.8977 1.1973 C.3 1 noname 0.0402 6 C3 1.1384 1.9775 0.7462 C.3 1 noname -0.0078 7 C4 2.2679 0.0521 2.0793 C.3 1 noname -0.0312 8 C5 0.1331 1.0759 2.9681 C.3 1 noname -0.0369 9 C6 0.2131 0.9765 -0.0302 C.3 1 noname 0.0052 10 C7 -0.7501 0.1368 2.0645 C.3 1 noname -0.0011 11 C8 2.1025 -1.4247 -0.0738 C.3 1 noname 0.0953 12 C9 2.3563 2.3499 -0.1355 C.2 1 noname -0.0924 13 C10 1.3151 -2.4054 -0.9235 C.2 1 noname -0.0150 14 C11 3.2209 3.2713 0.2797 C.2 1 noname -0.0973 15 C12 1.7945 -2.7535 -2.2306 C.2 1 noname 0.0094 16 C13 0.0449 -2.9226 -0.5012 C.2 1 noname -0.0202 17 C14 0.9779 -3.6414 -3.0426 C.2 1 noname 0.0321 18 C15 3.0044 -2.2117 -2.7784 C.2 1 noname -0.0364 19 C16 -0.7021 -3.8178 -1.3092 C.2 1 noname -0.0044 20 C17 1.3503 -3.9625 -4.3836 C.2 1 noname -0.0151 21 C18 3.3188 -2.4574 -4.1366 C.2 1 noname -0.0581 22 C19 2.4984 -3.3154 -4.9089 C.2 1 noname -0.0504 23 H1 2.0541 2.1106 2.7880 H 1 noname 0.0310 24 H2 1.2101 -1.7897 1.8049 H 1 noname 0.0497 25 H3 0.5785 2.9048 0.8498 H 1 noname 0.0361 26 H4 2.3931 -0.3838 3.0705 H 1 noname 0.0286 27 H5 3.2575 0.1210 1.6276 H 1 noname 0.0286 28 H6 -0.4061 2.0025 3.1650 H 1 noname 0.0282 29 H7 0.3953 0.5938 3.9099 H 1 noname 0.0282 30 H8 -0.7555 1.4426 -0.2108 H 1 noname 0.0436 31 H9 0.6947 0.7999 -0.9919 H 1 noname 0.0436 32 H10 -1.6578 0.6640 1.7707 H 1 noname 0.0430 33 H11 -0.9805 -0.7343 2.6779 H 1 noname 0.0430 34 H12 2.3342 -0.5679 -0.7135 H 1 noname 0.0668 35 H13 2.4910 1.9020 -1.0080 H 1 noname 0.0573 36 H14 3.2282 -2.7645 0.8501 H 1 noname 0.2109 37 H15 3.0861 3.7191 1.1523 H 1 noname 0.0534 38 H16 3.9993 3.5092 -0.2838 H 1 noname 0.0534 39 H17 -0.3307 -2.6391 0.4037 H 1 noname 0.0642 40 H18 3.6308 -1.6560 -2.1961 H 1 noname 0.0629 41 H19 -1.5922 -4.1996 -0.9893 H 1 noname 0.0839 42 H20 0.8138 -4.6284 -4.9396 H 1 noname 0.0645 43 H21 4.1360 -2.0166 -4.5589 H 1 noname 0.0622 44 H22 2.7437 -3.4751 -5.8860 H 1 noname 0.0623 @BOND 1 11 1 1 2 1 36 1 3 2 5 1 4 2 9 1 5 2 10 1 6 3 17 1 7 3 19 2 8 4 6 1 9 4 7 1 10 4 8 1 11 4 23 1 12 5 7 1 13 5 11 1 14 5 24 1 15 6 9 1 16 6 12 1 17 6 25 1 18 7 26 1 19 7 27 1 20 8 10 1 21 8 28 1 22 8 29 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 11 13 1 28 11 34 1 29 12 14 2 30 12 35 1 31 13 15 1 32 13 16 2 33 14 37 1 34 14 38 1 35 15 17 1 36 15 18 2 37 16 19 1 38 16 39 1 39 17 20 2 40 18 21 1 41 18 40 1 42 19 41 1 43 20 22 1 44 20 42 1 45 21 22 2 46 21 43 1 47 22 44 1 @SUBSTRUCTURE 1 noname 1