@MOLECULE DB00940 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 2.6945 -0.2795 1.3274 O.2 1 noname -0.2494 2 C1 1.7703 0.3522 0.7712 C.2 1 noname 0.1480 3 O2 0.9235 1.0998 1.5104 O.3 1 noname -0.1989 4 C2 1.6066 0.2814 -0.6779 C.3 1 noname 0.1001 5 C3 1.3731 1.6977 2.7174 C.3 1 noname 0.1043 6 C4 0.2707 -0.2703 -0.9972 C.2 1 noname -0.0103 7 C5 1.9029 1.5975 -1.2705 C.2 1 noname -0.0103 8 C6 1.2268 3.2175 2.6190 C.3 1 noname 0.0147 9 C7 -0.6853 0.5291 -1.7313 C.2 1 noname 0.0129 10 C8 -0.0301 -1.6129 -0.6195 C.2 1 noname -0.0409 11 C9 0.8950 2.2792 -2.0399 C.2 1 noname 0.0129 12 C10 3.1857 2.1788 -1.0569 C.2 1 noname -0.0409 13 N1 1.6898 3.8331 3.8617 N.4 1 noname 0.0117 14 O3 -0.3741 1.7794 -2.2346 O.3 1 noname -0.2009 15 C11 -1.9745 0.0018 -2.0457 C.2 1 noname -0.0214 16 C12 -1.3079 -2.1391 -0.9763 C.2 1 noname -0.0654 17 C13 1.1792 3.5551 -2.6106 C.2 1 noname -0.0214 18 C14 3.4559 3.4619 -1.6284 C.2 1 noname -0.0654 19 C15 1.5500 5.2854 3.7677 C.3 1 noname -0.0131 20 C16 3.0944 3.4919 4.0808 C.3 1 noname -0.0131 21 C17 0.8878 3.3376 4.9792 C.3 1 noname -0.0211 22 C18 -2.2663 -1.3436 -1.6705 C.2 1 noname -0.0498 23 C19 2.4644 4.1425 -2.3997 C.2 1 noname -0.0498 24 C20 2.3892 5.8039 2.5982 C.3 1 noname -0.0162 25 C21 3.5789 4.1361 5.3813 C.3 1 noname -0.0162 26 H1 2.3276 -0.4061 -1.1201 H 1 noname 0.0511 27 H2 0.6911 1.3421 3.4897 H 1 noname 0.0641 28 H3 2.4360 1.4641 2.7793 H 1 noname 0.0641 29 H4 1.9072 3.5637 1.8409 H 1 noname 0.0965 30 H5 0.1623 3.4417 2.5514 H 1 noname 0.0965 31 H6 0.6944 -2.2183 -0.0749 H 1 noname 0.0626 32 H7 3.9412 1.6551 -0.4710 H 1 noname 0.0626 33 H8 -2.7178 0.6115 -2.5594 H 1 noname 0.0650 34 H9 -1.5563 -3.1674 -0.7137 H 1 noname 0.0622 35 H10 0.4240 4.0746 -3.2004 H 1 noname 0.0650 36 H11 4.4296 3.9269 -1.4743 H 1 noname 0.0622 37 H12 0.5029 5.4713 3.5289 H 1 noname 0.0937 38 H13 1.9797 5.6883 4.6849 H 1 noname 0.0937 39 H14 3.1227 2.4110 4.2188 H 1 noname 0.0937 40 H15 3.6464 3.9512 3.2608 H 1 noname 0.0937 41 H16 0.8916 2.2476 4.9740 H 1 noname 0.0902 42 H17 1.3101 3.6979 5.9173 H 1 noname 0.0902 43 H18 -0.1361 3.6979 4.8796 H 1 noname 0.0902 44 H19 -3.2378 -1.7710 -1.9185 H 1 noname 0.0623 45 H20 2.6903 5.1178 -2.8307 H 1 noname 0.0623 46 H21 2.7916 4.9602 2.0376 H 1 noname 0.0296 47 H22 1.7639 6.4104 1.9431 H 1 noname 0.0296 48 H23 3.2101 6.4104 2.9809 H 1 noname 0.0296 49 H24 3.8449 3.3569 6.0956 H 1 noname 0.0296 50 H25 4.4524 4.7551 5.1767 H 1 noname 0.0296 51 H26 2.7844 4.7551 5.7981 H 1 noname 0.0296 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 2 11 7 12 1 12 8 13 1 13 9 14 1 14 9 15 1 15 10 16 2 16 11 17 1 17 11 14 1 18 12 18 2 19 13 19 1 20 13 20 1 21 13 21 1 22 15 22 2 23 16 22 1 24 17 23 2 25 18 23 1 26 19 24 1 27 20 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 8 29 1 32 8 30 1 33 10 31 1 34 12 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 46 22 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 51 25 49 1 52 25 50 1 53 25 51 1 @SUBSTRUCTURE 1 noname 1