@MOLECULE DB07474 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 5.6784 0.4550 -1.9166 O.2 1 noname -0.2865 2 C1 4.7741 0.7513 -1.1061 C.2 1 noname 0.0596 3 N1 3.4566 0.4721 -1.3844 N.3 1 noname 0.0104 4 C2 5.0804 1.3885 0.1331 C.2 1 noname 0.0499 5 C3 2.3902 0.7517 -0.5706 C.2 1 noname -0.0832 6 C4 3.9623 1.6908 1.0077 C.2 1 noname -0.0581 7 C5 6.4628 1.6550 0.4087 C.2 1 noname -0.0290 8 C6 2.6113 1.3809 0.6731 C.2 1 noname -0.0360 9 N2 3.9059 2.2657 2.2269 N.3 1 noname -0.1438 10 N3 6.8022 2.3215 1.5157 N.2 1 noname -0.2207 11 N4 7.6069 1.3191 -0.2561 N.3 1 noname -0.0221 12 C7 4.7277 2.8158 3.2585 C.3 1 noname 0.0425 13 C8 8.1099 2.3959 1.6333 C.2 1 noname -0.0139 14 C9 8.6373 1.7763 0.4938 C.2 1 noname -0.0522 15 C10 3.8945 3.2799 4.3646 C.2 1 noname 0.0098 16 C11 8.8426 2.9768 2.6968 C.2 1 noname -0.0079 17 C12 10.0341 1.7385 0.3112 C.2 1 noname -0.0343 18 N5 4.5091 3.8518 5.4723 N.2 1 noname -0.2456 19 C13 2.4748 3.1434 4.3006 C.2 1 noname -0.0179 20 C14 10.2359 2.9440 2.5093 C.2 1 noname -0.0397 21 C15 8.2101 3.5560 3.8783 C.3 1 noname 0.0127 22 C16 10.8351 2.3660 1.3354 C.2 1 noname -0.0102 23 C17 3.7878 4.3155 6.5623 C.2 1 noname -0.0007 24 C18 1.7079 3.6061 5.3957 C.2 1 noname -0.0391 25 N6 12.1880 2.5326 1.1800 N.3 1 noname -0.0286 26 C19 2.3567 4.1910 6.5254 C.2 1 noname -0.0263 27 C20 13.1543 2.1956 2.0668 C.2 1 noname -0.0398 28 C21 12.7676 3.1940 0.1543 C.2 1 noname -0.0620 29 N7 14.3195 2.6790 1.6238 N.2 1 noname -0.2393 30 C22 14.1162 3.2922 0.4514 C.2 1 noname 0.0112 31 H1 3.2541 0.0214 -2.2653 H 1 noname 0.1368 32 H2 1.3890 0.4799 -0.9049 H 1 noname 0.0754 33 H3 1.7820 1.6152 1.3405 H 1 noname 0.0649 34 H4 2.9186 2.2936 2.4379 H 1 noname 0.1285 35 H5 7.6774 0.8263 -1.1350 H 1 noname 0.1543 36 H6 5.3338 1.9932 3.6380 H 1 noname 0.0498 37 H7 5.2089 3.6949 2.8300 H 1 noname 0.0498 38 H8 10.4667 1.2555 -0.5650 H 1 noname 0.0663 39 H9 1.9870 2.6958 3.4346 H 1 noname 0.0642 40 H10 10.8636 3.3750 3.2892 H 1 noname 0.0646 41 H11 7.8603 2.7569 4.5318 H 1 noname 0.0280 42 H12 8.9335 4.1719 4.4127 H 1 noname 0.0280 43 H13 7.3643 4.1719 3.5726 H 1 noname 0.0280 44 H14 4.3192 4.7558 7.4059 H 1 noname 0.0839 45 H15 0.6223 3.5123 5.3691 H 1 noname 0.0623 46 H16 1.7564 4.5443 7.3638 H 1 noname 0.0638 47 H17 13.0168 1.6278 2.9870 H 1 noname 0.1018 48 H18 12.2535 3.5705 -0.7301 H 1 noname 0.0812 49 H19 14.8928 3.7746 -0.1421 H 1 noname 0.0853 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 6 9 1 9 6 8 1 10 7 10 2 11 7 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 1 17 13 14 2 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 2 24 18 23 1 25 19 24 2 26 20 22 1 27 22 25 1 28 23 26 2 29 24 26 1 30 25 27 1 31 25 28 1 32 27 29 2 33 28 30 2 34 29 30 1 35 3 31 1 36 5 32 1 37 8 33 1 38 9 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 17 38 1 43 19 39 1 44 20 40 1 45 21 41 1 46 21 42 1 47 21 43 1 48 23 44 1 49 24 45 1 50 26 46 1 51 27 47 1 52 28 48 1 53 30 49 1 @SUBSTRUCTURE 1 noname 1