@MOLECULE DB06884 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4348 -1.1085 -1.7500 O.2 1 noname -0.2902 2 C1 -0.9558 -0.8245 -0.6309 C.2 1 noname 0.0216 3 N1 -1.5353 -1.2906 0.4838 N.3 1 noname -0.0675 4 C2 0.1779 -0.0250 -0.5427 C.2 1 noname -0.0234 5 N2 -2.6298 -2.0625 0.3986 N.3 1 noname -0.2066 6 C3 1.0629 -0.1886 0.5165 C.2 1 noname -0.0057 7 C4 0.4265 0.9379 -1.5138 C.2 1 noname -0.0057 8 C5 -3.0665 -2.4388 1.7422 C.3 1 noname 0.0356 9 C6 2.1966 0.6109 0.6047 C.2 1 noname -0.0168 10 C7 1.5602 1.7373 -1.4256 C.2 1 noname -0.0168 11 C8 -4.2573 -3.2784 1.6496 C.2 1 noname -0.0553 12 C9 2.4452 1.5738 -0.3664 C.2 1 noname 0.0157 13 C10 -4.8583 -3.7620 2.8059 C.2 1 noname -0.0538 14 C11 -4.7899 -3.5943 0.4051 C.2 1 noname -0.0538 15 O2 3.5463 2.3502 -0.2807 O.3 1 noname -0.2836 16 C12 -5.9920 -4.5614 2.7177 C.2 1 noname -0.0611 17 C13 -5.9236 -4.3937 0.3169 C.2 1 noname -0.0611 18 C14 -6.5246 -4.8773 1.4732 C.2 1 noname -0.0557 19 C15 -7.7154 -5.7170 1.3806 C.3 1 noname 0.0095 20 C16 -7.2977 -7.1861 1.2899 C.3 1 noname -0.0587 21 C17 -8.5837 -5.5094 2.6231 C.3 1 noname -0.0587 22 H1 -1.1473 -1.0605 1.3874 H 1 noname 0.1508 23 H2 -3.0395 -2.3088 -0.4911 H 1 noname 0.1420 24 H3 0.8679 -0.9437 1.2781 H 1 noname 0.0631 25 H4 -0.2675 1.0661 -2.3445 H 1 noname 0.0631 26 H5 -2.2773 -3.0585 2.1680 H 1 noname 0.0493 27 H6 -3.3684 -1.5197 2.2444 H 1 noname 0.0493 28 H7 2.8906 0.4826 1.4354 H 1 noname 0.0650 29 H8 1.7552 2.4924 -2.1872 H 1 noname 0.0650 30 H9 -4.4407 -3.5143 3.7817 H 1 noname 0.0626 31 H10 -4.3185 -3.2151 -0.5016 H 1 noname 0.0626 32 H11 3.7604 2.5012 0.6428 H 1 noname 0.2181 33 H12 -6.4634 -4.9407 3.6244 H 1 noname 0.0625 34 H13 -6.3412 -4.6414 -0.6589 H 1 noname 0.0625 35 H14 -8.2504 -5.4121 0.4812 H 1 noname 0.0346 36 H15 -7.1819 -7.5935 2.2942 H 1 noname 0.0236 37 H16 -8.0629 -7.7490 0.7554 H 1 noname 0.0236 38 H17 -6.3508 -7.2622 0.7554 H 1 noname 0.0236 39 H18 -8.8698 -6.4783 3.0325 H 1 noname 0.0236 40 H19 -8.0205 -4.9511 3.3709 H 1 noname 0.0236 41 H20 -9.4795 -4.9511 2.3513 H 1 noname 0.0236 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 10 12 1 13 11 13 2 14 11 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 16 18 2 19 17 18 1 20 18 19 1 21 19 20 1 22 19 21 1 23 3 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 17 34 1 36 19 35 1 37 20 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 21 41 1 @SUBSTRUCTURE 1 noname 1