@MOLECULE DB01075 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5394 -2.1394 0.9507 O.3 1 noname -0.3673 2 C1 -0.8297 -0.9771 0.1885 C.3 1 noname 0.1077 3 C2 -0.5799 -3.2810 0.1072 C.3 1 noname 0.0607 4 C3 0.1607 -0.8322 -0.8745 C.2 1 noname -0.0404 5 C4 -0.7880 0.1966 1.0558 C.2 1 noname -0.0404 6 C5 -0.2671 -4.5334 0.9285 C.3 1 noname 0.0212 7 C6 1.4546 -1.3043 -0.6878 C.2 1 noname -0.0477 8 C7 -0.1904 -0.2222 -2.0731 C.2 1 noname -0.0477 9 C8 -1.6464 0.2865 2.1453 C.2 1 noname -0.0477 10 C9 0.1101 1.2242 0.7919 C.2 1 noname -0.0477 11 N1 -0.3089 -5.7088 0.0600 N.3 1 noname -0.3070 12 C10 2.3975 -1.1664 -1.6997 C.2 1 noname -0.0580 13 C11 0.7525 -0.0843 -3.0850 C.2 1 noname -0.0580 14 C12 -1.6067 1.4040 2.9710 C.2 1 noname -0.0580 15 C13 0.1498 2.3417 1.6176 C.2 1 noname -0.0580 16 C14 -0.0100 -6.9055 0.8448 C.3 1 noname -0.0135 17 C15 0.6828 -5.5637 -1.0043 C.3 1 noname -0.0135 18 C16 2.0464 -0.5564 -2.8984 C.2 1 noname -0.0610 19 C17 -0.7086 2.4316 2.7072 C.2 1 noname -0.0610 20 H1 -1.8257 -1.0948 -0.2383 H 1 noname 0.0706 21 H2 -1.6118 -3.3519 -0.2368 H 1 noname 0.0580 22 H3 0.2261 -3.1394 -0.6128 H 1 noname 0.0580 23 H4 0.7636 -4.4515 1.2734 H 1 noname 0.0454 24 H5 -1.0742 -4.6640 1.6494 H 1 noname 0.0454 25 H6 1.7300 -1.7827 0.2522 H 1 noname 0.0626 26 H7 -1.2051 0.1480 -2.2195 H 1 noname 0.0626 27 H8 -2.3507 -0.5192 2.3522 H 1 noname 0.0626 28 H9 0.7832 1.1537 -0.0625 H 1 noname 0.0626 29 H10 3.4122 -1.5366 -1.5533 H 1 noname 0.0622 30 H11 0.4771 0.3940 -4.0250 H 1 noname 0.0622 31 H12 -2.2798 1.4745 3.8255 H 1 noname 0.0622 32 H13 0.8541 3.1474 1.4107 H 1 noname 0.0622 33 H14 -0.0694 -6.6677 1.9069 H 1 noname 0.0394 34 H15 -0.7323 -7.6862 0.6064 H 1 noname 0.0394 35 H16 0.9946 -7.2548 0.6064 H 1 noname 0.0394 36 H17 0.9988 -6.5502 -1.3435 H 1 noname 0.0394 37 H18 0.2434 -5.0164 -1.8383 H 1 noname 0.0394 38 H19 1.5457 -5.0164 -0.6249 H 1 noname 0.0394 39 H20 2.7858 -0.4483 -3.6919 H 1 noname 0.0622 40 H21 -0.6774 3.3078 3.3547 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 15 2 15 11 16 1 16 11 17 1 17 12 18 2 18 13 18 1 19 14 19 2 20 15 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 18 39 1 41 19 40 1 @SUBSTRUCTURE 1 noname 1