@MOLECULE DB00986 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3840 -3.1920 3.2085 O.2 1 noname -0.2398 2 C1 -2.0121 -3.1606 2.0156 C.2 1 noname 0.1620 3 O2 -0.6423 -2.9043 1.6395 O.3 1 noname -0.1891 4 C2 -2.9905 -3.3945 0.8331 C.3 1 noname 0.1778 5 C3 0.1545 -2.6545 2.8045 C.3 1 noname 0.1211 6 O3 -2.4320 -4.5817 0.2502 O.3 1 noname -0.3745 7 C4 -3.0939 -2.2618 -0.1878 C.2 1 noname -0.0368 8 C5 -4.4361 -3.7269 1.3796 C.3 1 noname 0.0016 9 C6 -0.1483 -1.3762 3.5895 C.3 1 noname 0.0177 10 C7 1.6133 -2.3657 2.4553 C.3 1 noname 0.0288 11 C8 -3.3210 -2.5895 -1.5762 C.2 1 noname -0.0453 12 C9 -3.0574 -0.8617 0.2037 C.2 1 noname -0.0453 13 C10 -4.5960 -4.8720 2.3914 C.3 1 noname -0.0468 14 C11 -5.4450 -4.1722 0.3127 C.3 1 noname -0.0468 15 N1 0.9699 -1.2434 4.4993 N.4 1 noname 0.0103 16 C12 2.1440 -1.6208 3.6968 C.3 1 noname -0.0076 17 C13 -3.5013 -1.5670 -2.5572 C.2 1 noname -0.0574 18 C14 -3.2248 0.1693 -0.7682 C.2 1 noname -0.0574 19 C15 -6.1006 -5.1757 2.3964 C.3 1 noname -0.0529 20 C16 -6.6745 -4.5689 1.1140 C.3 1 noname -0.0529 21 C17 1.0941 0.1517 4.9185 C.3 1 noname -0.0212 22 C18 0.8122 -2.1922 5.6004 C.3 1 noname -0.0212 23 C19 -3.4435 -0.2059 -2.1347 C.2 1 noname -0.0608 24 H1 -0.0984 -3.5822 3.3179 H 1 noname 0.0681 25 H2 -2.1511 -5.1789 0.9473 H 1 noname 0.2120 26 H3 -4.6483 -2.7623 1.8408 H 1 noname 0.0341 27 H4 -0.1063 -0.5280 2.9063 H 1 noname 0.0968 28 H5 -1.0371 -1.5421 4.1985 H 1 noname 0.0968 29 H6 2.1350 -3.3200 2.3833 H 1 noname 0.0362 30 H7 1.6248 -1.6735 1.6135 H 1 noname 0.0362 31 H8 -3.3572 -3.6324 -1.8908 H 1 noname 0.0626 32 H9 -2.9017 -0.5798 1.2451 H 1 noname 0.0626 33 H10 -4.0812 -5.7454 1.9910 H 1 noname 0.0271 34 H11 -4.3307 -4.4868 3.3759 H 1 noname 0.0271 35 H12 -5.7063 -3.3022 -0.2898 H 1 noname 0.0271 36 H13 -5.0558 -5.0702 -0.1670 H 1 noname 0.0271 37 H14 2.7169 -2.3278 4.2968 H 1 noname 0.0941 38 H15 2.6045 -0.6910 3.3627 H 1 noname 0.0941 39 H16 -3.6787 -1.8193 -3.6027 H 1 noname 0.0622 40 H17 -3.1865 1.2181 -0.4738 H 1 noname 0.0622 41 H18 -6.2155 -6.2572 2.3235 H 1 noname 0.0267 42 H19 -6.5397 -4.6363 3.2356 H 1 noname 0.0267 43 H20 -7.2072 -3.6564 1.3815 H 1 noname 0.0267 44 H21 -7.1884 -5.3596 0.5672 H 1 noname 0.0267 45 H22 1.0989 0.2049 6.0072 H 1 noname 0.0902 46 H23 2.0245 0.5662 4.5304 H 1 noname 0.0902 47 H24 0.2516 0.7240 4.5304 H 1 noname 0.0902 48 H25 0.8676 -3.2099 5.2138 H 1 noname 0.0902 49 H26 1.6067 -2.0371 6.3303 H 1 noname 0.0902 50 H27 -0.1553 -2.0371 6.0779 H 1 noname 0.0902 51 H28 -3.5710 0.5760 -2.8833 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 7 11 2 11 7 12 1 12 8 13 1 13 8 14 1 14 9 15 1 15 10 16 1 16 11 17 1 17 12 18 2 18 13 19 1 19 14 20 1 20 15 21 1 21 15 22 1 22 15 16 1 23 17 23 2 24 18 23 1 25 19 20 1 26 5 24 1 27 6 25 1 28 8 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 16 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 22 50 1 53 23 51 1 @SUBSTRUCTURE 1 noname 1