@MOLECULE DB01520 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 1.7803 0.2506 0.4196 S.3 1 noname -0.2190 2 C1 0.1041 0.3174 -0.1293 C.2 1 noname 0.0232 3 C2 2.2210 1.9428 0.2091 C.2 1 noname 0.0113 4 C3 -0.0926 1.6632 -0.4522 C.2 1 noname -0.0184 5 C4 -0.8434 -0.7908 -0.3449 C.3 1 noname 0.0554 6 C5 1.0281 2.5051 -0.2683 C.2 1 noname -0.0256 7 N1 -2.0313 -0.2208 -0.9786 N.3 1 noname -0.2927 8 C6 -1.3212 -1.3980 1.0233 C.3 1 noname -0.0296 9 C7 -0.1873 -1.7793 -1.3753 C.3 1 noname -0.0296 10 C8 -3.0113 -1.2790 -1.2179 C.3 1 noname -0.0009 11 C9 -1.6572 0.3939 -2.2512 C.3 1 noname -0.0009 12 C10 -1.5047 -2.9465 1.0428 C.3 1 noname -0.0512 13 C11 0.5619 -2.9812 -0.7226 C.3 1 noname -0.0512 14 C12 -4.2543 -0.6825 -1.8811 C.3 1 noname -0.0403 15 C13 -2.9003 0.9905 -2.9144 C.3 1 noname -0.0403 16 C14 -0.3130 -3.7115 0.3599 C.3 1 noname -0.0531 17 C15 -4.0974 0.2214 -2.9701 C.3 1 noname -0.0509 18 H1 3.1095 2.5572 0.3542 H 1 noname 0.0739 19 H2 -1.0507 2.0297 -0.8209 H 1 noname 0.0634 20 H3 0.9732 3.5708 -0.4909 H 1 noname 0.0631 21 H4 -0.5180 -1.1942 1.7314 H 1 noname 0.0289 22 H5 -2.3163 -0.9878 1.1950 H 1 noname 0.0289 23 H6 -1.0130 -2.2179 -1.9356 H 1 noname 0.0289 24 H7 0.5788 -1.2036 -1.8948 H 1 noname 0.0289 25 H8 -2.5503 -1.9585 -1.9348 H 1 noname 0.0430 26 H9 -3.3063 -1.6431 -0.2338 H 1 noname 0.0430 27 H10 -0.9899 1.2188 -2.0015 H 1 noname 0.0430 28 H11 -1.3046 -0.4195 -2.8854 H 1 noname 0.0430 29 H12 -1.4895 -3.2357 2.0936 H 1 noname 0.0267 30 H13 -2.3857 -3.1504 0.4342 H 1 noname 0.0267 31 H14 0.7260 -3.7036 -1.5221 H 1 noname 0.0267 32 H15 1.4122 -2.5534 -0.1916 H 1 noname 0.0267 33 H16 -4.7896 -1.5188 -2.3306 H 1 noname 0.0279 34 H17 -4.7396 -0.0701 -1.1211 H 1 noname 0.0279 35 H18 -3.1870 1.8482 -2.3059 H 1 noname 0.0279 36 H19 -2.6471 1.1282 -3.9656 H 1 noname 0.0279 37 H20 0.3796 -3.9228 1.1745 H 1 noname 0.0266 38 H21 -0.7870 -4.5318 -0.1792 H 1 noname 0.0266 39 H22 -4.0102 -0.3998 -3.8615 H 1 noname 0.0267 40 H23 -4.9147 0.9372 -2.8823 H 1 noname 0.0267 @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 5 8 1 9 5 9 1 10 7 10 1 11 7 11 1 12 8 12 1 13 9 13 1 14 10 14 1 15 11 15 1 16 12 16 1 17 13 16 1 18 14 17 1 19 15 17 1 20 3 18 1 21 4 19 1 22 6 20 1 23 8 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 14 33 1 36 14 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 17 39 1 42 17 40 1 @SUBSTRUCTURE 1 noname 1