@MOLECULE DB05271 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 4.7943 7.4776 -0.4818 S.3 1 noname -0.2392 2 C1 3.8972 5.9914 -0.1894 C.2 1 noname 0.0114 3 C2 5.8602 7.5090 0.9189 C.2 1 noname -0.0022 4 C3 4.4149 5.5871 1.0441 C.2 1 noname -0.0338 5 C4 2.9233 5.4080 -1.1229 C.3 1 noname 0.0380 6 C5 5.4317 6.3790 1.6229 C.2 1 noname -0.0311 7 C6 1.9087 4.3914 -0.5744 C.3 1 noname 0.0033 8 N1 1.6013 3.3469 -1.5759 N.3 1 noname -0.2996 9 C7 0.8281 2.2363 -0.9829 C.3 1 noname 0.0140 10 C8 2.8476 2.8280 -2.1370 C.3 1 noname -0.0017 11 C9 1.7464 1.3009 -0.1293 C.3 1 noname 0.0168 12 C10 0.1479 1.4643 -2.1523 C.3 1 noname -0.0330 13 C11 2.5296 1.7478 -3.1728 C.3 1 noname -0.0432 14 C12 1.1470 -0.0161 0.1545 C.2 1 noname -0.0523 15 C13 -0.6410 0.2053 -1.6821 C.3 1 noname 0.0177 16 C14 3.8339 1.2047 -3.7601 C.3 1 noname -0.0642 17 C15 0.0367 -0.5650 -0.6023 C.2 1 noname -0.0317 18 C16 1.7498 -0.7428 1.2139 C.2 1 noname -0.0768 19 C17 -0.4506 -1.8667 -0.2992 C.2 1 noname -0.0094 20 C18 1.2408 -2.0373 1.5061 C.2 1 noname -0.0625 21 O1 -1.4742 -2.4006 -0.9989 O.3 1 noname -0.2862 22 C19 0.1658 -2.5941 0.7591 C.2 1 noname -0.0413 23 H1 6.6680 8.1366 1.2954 H 1 noname 0.0739 24 H2 4.0402 4.6891 1.5354 H 1 noname 0.0634 25 H3 2.3360 6.2633 -1.4570 H 1 noname 0.0337 26 H4 3.5394 4.8585 -1.8346 H 1 noname 0.0337 27 H5 5.8735 6.1251 2.5865 H 1 noname 0.0631 28 H6 2.3910 3.8727 0.2541 H 1 noname 0.0434 29 H7 0.9740 4.9279 -0.4114 H 1 noname 0.0434 30 H8 0.0856 2.6744 -0.3159 H 1 noname 0.0470 31 H9 3.3101 3.6627 -2.6638 H 1 noname 0.0430 32 H10 3.3716 2.3473 -1.3109 H 1 noname 0.0430 33 H11 2.6266 1.0809 -0.7335 H 1 noname 0.0332 34 H12 1.8595 1.7707 0.8477 H 1 noname 0.0332 35 H13 -0.5943 2.1451 -2.5691 H 1 noname 0.0286 36 H14 0.9594 1.0932 -2.7783 H 1 noname 0.0286 37 H15 2.0600 0.9244 -2.6347 H 1 noname 0.0277 38 H16 1.9985 2.2397 -3.9877 H 1 noname 0.0277 39 H17 -1.5658 0.5660 -1.2318 H 1 noname 0.0317 40 H18 -0.6783 -0.4759 -2.5322 H 1 noname 0.0317 41 H19 4.5078 0.9241 -2.9506 H 1 noname 0.0231 42 H20 3.6194 0.3299 -4.3740 H 1 noname 0.0231 43 H21 4.3037 1.9731 -4.3740 H 1 noname 0.0231 44 H22 2.5769 -0.3204 1.7846 H 1 noname 0.0625 45 H23 1.6831 -2.6140 2.3184 H 1 noname 0.0623 46 H24 -2.1328 -2.7441 -0.3907 H 1 noname 0.2182 47 H25 -0.1916 -3.5949 1.0016 H 1 noname 0.0650 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 7 8 1 9 9 8 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 17 1 20 17 19 1 21 18 20 2 22 19 21 1 23 19 22 2 24 20 22 1 25 3 23 1 26 4 24 1 27 5 25 1 28 5 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 9 30 1 33 10 31 1 34 10 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 15 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 16 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 22 47 1 @SUBSTRUCTURE 1 noname 1