@MOLECULE 102107923 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7830 0.0771 2.6408 O.2 1 noname -0.2920 2 N1 -2.7297 -1.2906 0.3666 N.3 1 noname -0.2932 3 C1 -1.3733 -0.9884 0.9521 C.3 1 noname 0.0734 4 C2 -3.4683 -0.1347 -0.1965 C.3 1 noname -0.0010 5 C3 -2.7436 -2.1379 -0.8550 C.3 1 noname -0.0010 6 C4 -4.7129 -0.8072 -0.7755 C.3 1 noname -0.0392 7 C5 -4.1660 -2.0963 -1.4075 C.3 1 noname -0.0392 8 C6 -0.5849 -2.2391 1.4732 C.3 1 noname -0.0301 9 C7 -1.3938 -2.9300 2.5729 C.3 1 noname -0.0516 10 C8 -1.6281 -0.0781 2.1882 C.2 1 noname 0.1002 11 C9 -0.6244 -4.1507 3.0815 C.3 1 noname -0.0561 12 C10 -0.4836 0.5928 2.8092 C.2 1 noname -0.0180 13 C11 -1.4333 -4.8416 4.1812 C.3 1 noname -0.0654 14 C12 0.7607 0.8475 2.1268 C.2 1 noname -0.0178 15 C13 -0.6612 0.8703 4.1928 C.2 1 noname -0.0178 16 C14 1.8770 1.3456 2.8476 C.2 1 noname -0.0479 17 C15 0.4327 1.3982 4.9417 C.2 1 noname -0.0479 18 C16 1.6826 1.6124 4.2510 C.2 1 noname -0.0401 19 H1 -0.7740 -0.4678 0.1913 H 1 noname 0.0553 20 H2 -2.4870 -3.1633 -0.5889 H 1 noname 0.0430 21 H3 -2.0438 -1.7154 -1.5761 H 1 noname 0.0430 22 H4 -3.7605 0.5376 0.6102 H 1 noname 0.0430 23 H5 -2.8683 0.3460 -0.9692 H 1 noname 0.0430 24 H6 -4.7270 -2.9518 -1.0313 H 1 noname 0.0280 25 H7 -5.3981 -1.0613 0.0333 H 1 noname 0.0280 26 H8 -5.2835 -0.1953 -1.4742 H 1 noname 0.0280 27 H9 -4.1358 -2.0738 -2.4969 H 1 noname 0.0280 28 H10 -0.4224 -2.9350 0.6502 H 1 noname 0.0287 29 H11 0.3769 -1.9208 1.8752 H 1 noname 0.0287 30 H12 -2.3557 -3.2483 2.1709 H 1 noname 0.0267 31 H13 -1.5564 -2.2341 3.3960 H 1 noname 0.0267 32 H14 -0.4618 -4.8466 2.2585 H 1 noname 0.0264 33 H15 0.3374 -3.8324 3.4835 H 1 noname 0.0264 34 H16 -0.8851 -5.7113 4.5436 H 1 noname 0.0230 35 H17 -2.3951 -5.1599 3.7792 H 1 noname 0.0230 36 H18 -1.5959 -4.1457 5.0043 H 1 noname 0.0230 37 H19 0.8387 0.6696 1.1255 H 1 noname 0.0630 38 H20 -1.5589 0.6942 4.6439 H 1 noname 0.0630 39 H21 2.7759 1.5074 2.3936 H 1 noname 0.0622 40 H22 0.3349 1.6173 5.9331 H 1 noname 0.0622 41 H23 2.4725 1.9728 4.7863 H 1 noname 0.0622 @BOND 1 1 10 2 2 2 3 1 3 2 4 1 4 2 5 1 5 3 8 1 6 3 10 1 7 3 19 1 8 4 6 1 9 4 22 1 10 4 23 1 11 5 7 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 25 1 16 6 26 1 17 7 24 1 18 7 27 1 19 8 9 1 20 8 28 1 21 8 29 1 22 9 11 1 23 9 30 1 24 9 31 1 25 10 12 1 26 11 13 1 27 11 32 1 28 11 33 1 29 12 14 2 30 12 15 1 31 13 34 1 32 13 35 1 33 13 36 1 34 14 16 1 35 14 37 1 36 15 17 2 37 15 38 1 38 16 18 2 39 16 39 1 40 17 18 1 41 17 40 1 42 18 41 1 @SUBSTRUCTURE 1 noname 1