@MOLECULE DB00857 47 48 1 SMALL USER_CHARGES @ATOM 1 N1 3.3576 -0.8216 0.3906 N.3 1 noname -0.2983 2 C1 2.1647 -1.3136 -0.2966 C.3 1 noname 0.0240 3 C2 4.2823 -1.9312 0.6168 C.3 1 noname 0.0173 4 C3 4.0093 0.1959 -0.4325 C.3 1 noname -0.0126 5 C4 1.2413 -0.2055 -0.5225 C.2 1 noname -0.0345 6 C5 5.4491 -1.4499 1.2889 C.2 1 noname -0.0488 7 C6 0.2797 0.1036 0.4325 C.2 1 noname -0.0339 8 C7 1.3237 0.5403 -1.6925 C.2 1 noname -0.0479 9 C8 6.4321 -2.2903 1.5991 C.2 1 noname -0.0478 10 C9 -0.5994 1.1585 0.2175 C.2 1 noname -0.0388 11 C10 0.1973 -0.6423 1.6026 C.2 1 noname -0.0452 12 C11 0.4445 1.5953 -1.9075 C.2 1 noname -0.0542 13 C12 7.4618 -1.8656 2.1923 C.1 1 noname -0.0644 14 C13 -0.5170 1.9044 -0.9526 C.2 1 noname -0.0468 15 C14 -1.5610 1.4676 1.1725 C.2 1 noname -0.0473 16 C15 -0.7642 -0.3332 2.5575 C.2 1 noname -0.0565 17 C16 8.4361 -1.4637 2.7535 C.1 1 noname -0.0828 18 C17 -1.6434 0.7218 2.3425 C.2 1 noname -0.0569 19 C18 9.5474 -1.0053 3.3937 C.3 1 noname 0.0234 20 C19 9.5427 0.5247 3.3913 C.3 1 noname -0.0491 21 C20 9.5505 -1.5130 4.8370 C.3 1 noname -0.0491 22 C21 10.7975 -1.5125 2.6720 C.3 1 noname -0.0491 23 H1 2.4869 -1.6593 -1.2788 H 1 noname 0.0481 24 H2 1.6683 -2.0018 0.3876 H 1 noname 0.0481 25 H3 3.7939 -2.6217 1.3044 H 1 noname 0.0475 26 H4 4.6126 -2.2791 -0.3619 H 1 noname 0.0475 27 H5 4.4834 0.9359 0.2122 H 1 noname 0.0394 28 H6 4.7647 -0.2750 -1.0617 H 1 noname 0.0394 29 H7 3.2658 0.6852 -1.0617 H 1 noname 0.0394 30 H8 5.5940 -0.4079 1.5743 H 1 noname 0.0596 31 H9 2.0777 0.2979 -2.4414 H 1 noname 0.0626 32 H10 6.3928 -3.3533 1.3613 H 1 noname 0.0716 33 H11 0.8867 -1.4696 1.7712 H 1 noname 0.0629 34 H12 0.5091 2.1802 -2.8251 H 1 noname 0.0622 35 H13 -1.2064 2.7317 -1.1212 H 1 noname 0.0629 36 H14 -2.2504 2.2949 1.0038 H 1 noname 0.0629 37 H15 -0.8289 -0.9181 3.4751 H 1 noname 0.0622 38 H16 -2.3974 0.9641 3.0914 H 1 noname 0.0622 39 H17 9.5416 0.8897 4.4184 H 1 noname 0.0245 40 H18 10.4316 0.8900 2.8769 H 1 noname 0.0245 41 H19 8.6516 0.8845 2.8769 H 1 noname 0.0245 42 H20 9.5505 -2.6030 4.8387 H 1 noname 0.0245 43 H21 10.4415 -1.1488 5.3484 H 1 noname 0.0245 44 H22 8.6616 -1.1488 5.3521 H 1 noname 0.0245 45 H23 11.5435 -1.8153 3.4067 H 1 noname 0.0245 46 H24 10.5351 -2.3665 2.0475 H 1 noname 0.0245 47 H25 11.2044 -0.7172 2.0475 H 1 noname 0.0245 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 3 6 1 6 5 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 7 11 2 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 14 2 17 13 17 3 18 15 18 1 19 16 18 2 20 17 19 1 21 19 20 1 22 19 21 1 23 19 22 1 24 2 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 4 28 1 30 4 29 1 31 6 30 1 32 8 31 1 33 9 32 1 34 11 33 1 35 12 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 18 38 1 40 20 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 21 44 1 46 22 45 1 47 22 46 1 48 22 47 1 @SUBSTRUCTURE 1 noname 1