@MOLECULE DB06929 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4285 0.2543 -1.4047 O.2 1 noname -0.2904 2 C1 -2.9216 -0.8883 -1.2785 C.2 1 noname 0.0474 3 N1 -1.6889 -1.1125 -0.8140 N.3 1 noname -0.0715 4 C2 -3.7292 -2.0935 -1.4870 C.3 1 noname 0.0906 5 C3 -0.8078 -0.1287 -0.3181 C.3 1 noname 0.0278 6 N2 -4.9708 -2.2607 -0.7860 N.3 1 noname -0.0618 7 C4 -4.0819 -2.3268 -2.9560 C.3 1 noname -0.0274 8 C5 0.5489 -0.1081 -0.9106 C.2 1 noname -0.0443 9 C6 -5.5845 -1.6032 0.2898 C.2 1 noname 0.0453 10 C7 -5.6276 -3.3595 -1.4106 C.3 1 noname 0.0067 11 C8 -5.1181 -3.4420 -2.8591 C.3 1 noname -0.0379 12 C9 1.5445 -1.0254 -0.4101 C.2 1 noname -0.0439 13 C10 0.8227 0.8786 -1.9231 C.2 1 noname -0.0439 14 O2 -6.7679 -1.8819 0.6069 O.2 1 noname -0.2945 15 C11 -5.0285 -0.4978 1.1303 C.3 1 noname 0.0212 16 C12 2.8517 -0.9465 -0.9617 C.2 1 noname -0.0343 17 C13 2.1396 0.9332 -2.4606 C.2 1 noname -0.0343 18 C14 -3.8538 -0.9100 2.0426 C.3 1 noname -0.0479 19 C15 3.1595 0.0235 -1.9847 C.2 1 noname -0.0251 20 C16 -3.3801 0.3041 2.8442 C.3 1 noname -0.0649 21 C17 4.4549 0.0542 -2.5439 C.2 1 noname -0.0768 22 N3 4.8030 0.8636 -3.4740 N.2 1 noname -0.2746 23 N4 5.4236 -0.7760 -2.1691 N.3 1 noname -0.1374 24 H1 -1.4068 -2.0819 -0.8391 H 1 noname 0.1314 25 H2 -3.0467 -2.7913 -1.0018 H 1 noname 0.0568 26 H3 -1.2760 0.8163 -0.5932 H 1 noname 0.0483 27 H4 -0.6785 -0.3873 0.7329 H 1 noname 0.0483 28 H5 -4.5755 -1.4328 -3.3371 H 1 noname 0.0288 29 H6 -3.2010 -2.7209 -3.4627 H 1 noname 0.0288 30 H7 -5.2941 -4.2495 -0.8769 H 1 noname 0.0436 31 H8 -6.6865 -3.1017 -1.4320 H 1 noname 0.0436 32 H9 -5.9447 -3.1863 -3.5221 H 1 noname 0.0280 33 H10 -4.5968 -4.3916 -2.9793 H 1 noname 0.0280 34 H11 1.3153 -1.7580 0.3637 H 1 noname 0.0626 35 H12 0.0531 1.5663 -2.2735 H 1 noname 0.0626 36 H13 -4.6243 0.2225 0.4189 H 1 noname 0.0361 37 H14 -5.8437 -0.2096 1.7939 H 1 noname 0.0361 38 H15 3.6190 -1.6308 -0.5997 H 1 noname 0.0630 39 H16 2.3660 1.6682 -3.2331 H 1 noname 0.0630 40 H17 -4.2482 -1.6256 2.7640 H 1 noname 0.0268 41 H18 -3.0287 -1.1935 1.3891 H 1 noname 0.0268 42 H19 -3.4633 0.0908 3.9098 H 1 noname 0.0230 43 H20 -2.3407 0.5197 2.5968 H 1 noname 0.0230 44 H21 -3.9989 1.1666 2.5968 H 1 noname 0.0230 45 H22 5.1053 0.3382 -4.2819 H 1 noname 0.1888 46 H23 5.2222 -1.7555 -2.0268 H 1 noname 0.1257 47 H24 6.3607 -0.4272 -2.0268 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 19 21 1 23 21 22 2 24 21 23 1 25 3 24 1 26 4 25 1 27 5 26 1 28 5 27 1 29 7 28 1 30 7 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 15 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 20 42 1 44 20 43 1 45 20 44 1 46 22 45 1 47 23 46 1 48 23 47 1 @SUBSTRUCTURE 1 noname 1