@MOLECULE DB07430 45 49 1 SMALL USER_CHARGES @ATOM 1 S1 2.4130 0.0456 0.3348 S.3 1 noname -0.2342 2 C1 0.7763 -0.3260 -0.1609 C.2 1 noname 0.0243 3 C2 2.2115 1.7826 0.2713 C.2 1 noname 0.0302 4 C3 0.3562 -1.7075 -0.4449 C.2 1 noname 0.0336 5 C4 0.0723 0.9002 -0.3008 C.2 1 noname 0.0541 6 C5 0.8686 2.0671 -0.1007 C.2 1 noname 0.0298 7 C6 3.2233 2.7314 0.5062 C.2 1 noname -0.0102 8 O1 1.0754 -2.5430 -1.0341 O.2 1 noname -0.2884 9 N1 -1.0022 -1.9989 0.0398 N.3 1 noname -0.0685 10 N2 -1.2566 0.9824 -0.6371 N.3 1 noname -0.1229 11 C7 0.5421 3.4459 -0.2319 C.2 1 noname 0.0139 12 C8 2.8907 4.0867 0.3296 C.2 1 noname -0.0029 13 C9 -2.0114 -1.4040 -0.8565 C.3 1 noname 0.0244 14 C10 -2.3301 0.0539 -0.4545 C.3 1 noname 0.0157 15 C11 1.5739 4.4319 -0.0458 C.2 1 noname 0.0379 16 C12 -0.7749 3.8851 -0.5413 C.2 1 noname -0.0201 17 C13 -3.2893 -2.2427 -0.7846 C.3 1 noname -0.0481 18 N3 1.2832 5.7408 -0.2228 N.2 1 noname -0.2367 19 C14 -1.0485 5.2444 -0.6823 C.2 1 noname -0.0200 20 C15 0.0244 6.1814 -0.5401 C.2 1 noname 0.0179 21 C16 -0.2072 7.5872 -0.7117 C.2 1 noname -0.0085 22 C17 0.5768 8.5321 0.0135 C.2 1 noname 0.0182 23 C18 -1.2219 8.0918 -1.6145 C.2 1 noname -0.0199 24 N4 0.3168 9.8564 -0.1828 N.2 1 noname -0.2564 25 C19 -1.4905 9.4607 -1.7999 C.2 1 noname -0.0273 26 C20 -0.6665 10.3305 -1.0387 C.2 1 noname 0.0045 27 C21 -0.8606 11.7724 -1.1606 C.3 1 noname 0.0320 28 H1 4.2245 2.4286 0.8127 H 1 noname 0.0638 29 H2 -1.2125 -2.5324 0.8712 H 1 noname 0.1317 30 H3 -1.4782 1.8590 -1.0873 H 1 noname 0.1282 31 H4 3.6440 4.8597 0.4818 H 1 noname 0.0645 32 H5 -1.5820 -1.4218 -1.8582 H 1 noname 0.0480 33 H6 -2.5028 0.0582 0.6217 H 1 noname 0.0448 34 H7 -3.1057 0.4101 -1.1324 H 1 noname 0.0448 35 H8 -1.5866 3.1694 -0.6723 H 1 noname 0.0630 36 H9 -3.5523 -2.4154 0.2590 H 1 noname 0.0247 37 H10 -4.1012 -1.7111 -1.2808 H 1 noname 0.0247 38 H11 -3.1245 -3.1992 -1.2808 H 1 noname 0.0247 39 H12 -2.0682 5.5642 -0.8969 H 1 noname 0.0645 40 H13 1.3653 8.2456 0.7094 H 1 noname 0.0846 41 H14 -1.8251 7.3931 -2.1943 H 1 noname 0.0630 42 H15 -2.2691 9.8165 -2.4746 H 1 noname 0.0641 43 H16 -0.9203 12.2163 -0.1668 H 1 noname 0.0295 44 H17 -0.0211 12.2074 -1.7029 H 1 noname 0.0295 45 H18 -1.7852 11.9701 -1.7029 H 1 noname 0.0295 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 1 10 5 6 1 11 6 11 1 12 7 12 2 13 9 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 13 17 1 19 13 14 1 20 15 18 2 21 16 19 1 22 18 20 1 23 19 20 2 24 20 21 1 25 21 22 2 26 21 23 1 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 26 27 1 32 7 28 1 33 9 29 1 34 10 30 1 35 12 31 1 36 13 32 1 37 14 33 1 38 14 34 1 39 16 35 1 40 17 36 1 41 17 37 1 42 17 38 1 43 19 39 1 44 22 40 1 45 23 41 1 46 25 42 1 47 27 43 1 48 27 44 1 49 27 45 1 @SUBSTRUCTURE 1 noname 1