@MOLECULE DB04310 62 62 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2942 1.8414 -0.1512 O.2 1 noname -0.2888 2 C1 0.3958 2.5645 0.6056 C.2 1 noname 0.0524 3 N1 0.0562 2.7414 1.9548 N.3 1 noname -0.0606 4 C2 1.5068 3.1656 -0.1857 C.3 1 noname 0.0902 5 C3 0.6093 3.5187 3.0347 C.3 1 noname 0.0403 6 C4 -1.0844 2.0552 2.4884 C.3 1 noname 0.0063 7 N2 2.6712 3.6898 0.5306 N.3 1 noname -0.0708 8 C5 0.9466 4.2486 -1.1101 C.3 1 noname -0.0227 9 C6 -0.6042 3.9962 3.8421 C.3 1 noname -0.0336 10 C7 1.3940 4.8264 2.8376 C.3 1 noname 0.0592 11 C8 -1.6840 2.9532 3.5706 C.3 1 noname -0.0383 12 C9 3.7156 2.8904 0.7872 C.2 1 noname 0.0423 13 C10 2.0870 4.8655 -1.9224 C.3 1 noname -0.0608 14 C11 0.2715 5.3357 -0.2715 C.3 1 noname -0.0608 15 O2 1.7950 5.3330 4.1021 O.3 1 noname -0.3946 16 O3 4.7097 3.3379 1.3987 O.2 1 noname -0.2949 17 C12 3.6924 1.4968 0.3525 C.3 1 noname 0.0410 18 C13 3.8202 0.5803 1.5709 C.3 1 noname 0.0344 19 C14 4.8599 1.2411 -0.6027 C.3 1 noname -0.0416 20 C15 2.7061 0.8244 2.4824 C.2 1 noname 0.0831 21 C16 4.7322 2.1576 -1.8212 C.3 1 noname -0.0525 22 O4 1.9189 -0.1031 2.7697 O.2 1 noname -0.2822 23 N3 2.5275 2.0427 3.0111 N.3 1 noname 0.0122 24 C17 5.8997 1.9018 -2.7764 C.3 1 noname -0.0535 25 O5 3.5510 2.8157 3.2231 O.3 1 noname -0.3197 26 C18 5.7719 2.8183 -3.9948 C.3 1 noname -0.0561 27 C19 6.9394 2.5625 -4.9500 C.3 1 noname -0.0654 28 H1 1.9421 2.3011 -0.6870 H 1 noname 0.0569 29 H2 1.3307 2.7781 3.3798 H 1 noname 0.0496 30 H3 -1.8022 1.9770 1.6719 H 1 noname 0.0435 31 H4 -0.7013 1.1531 2.9656 H 1 noname 0.0435 32 H5 2.7574 4.6404 0.8608 H 1 noname 0.1318 33 H6 0.2162 3.8060 -1.7873 H 1 noname 0.0318 34 H7 -0.3461 3.9385 4.8996 H 1 noname 0.0284 35 H8 -0.9403 4.9405 3.4139 H 1 noname 0.0284 36 H9 2.3202 4.5904 2.3136 H 1 noname 0.0580 37 H10 0.7123 5.5729 2.4300 H 1 noname 0.0580 38 H11 -2.5432 3.4676 3.1401 H 1 noname 0.0280 39 H12 -1.8035 2.3545 4.4736 H 1 noname 0.0280 40 H13 2.8376 5.2717 -1.2444 H 1 noname 0.0234 41 H14 2.5414 4.0995 -2.5507 H 1 noname 0.0234 42 H15 1.6943 5.6650 -2.5507 H 1 noname 0.0234 43 H16 0.4084 5.1153 0.7872 H 1 noname 0.0234 44 H17 0.7187 6.3026 -0.5021 H 1 noname 0.0234 45 H18 -0.7934 5.3636 -0.5021 H 1 noname 0.0234 46 H19 1.9830 4.6016 4.6948 H 1 noname 0.2100 47 H20 2.7395 1.3369 -0.1520 H 1 noname 0.0402 48 H21 3.7043 -0.4465 1.2241 H 1 noname 0.0369 49 H22 4.7198 0.8748 2.1115 H 1 noname 0.0369 50 H23 5.7672 1.5401 -0.0778 H 1 noname 0.0274 51 H24 4.7518 0.2188 -0.9652 H 1 noname 0.0274 52 H25 3.8249 1.8585 -2.3461 H 1 noname 0.0267 53 H26 4.8403 3.1798 -1.4587 H 1 noname 0.0267 54 H27 1.6080 2.3833 3.2532 H 1 noname 0.1641 55 H28 6.8070 2.2008 -2.2515 H 1 noname 0.0266 56 H29 5.7915 0.8795 -3.1389 H 1 noname 0.0266 57 H30 3.6851 2.9170 4.1683 H 1 noname 0.2380 58 H31 4.8646 2.5193 -4.5197 H 1 noname 0.0264 59 H32 5.8801 3.8405 -3.6324 H 1 noname 0.0264 60 H33 7.8434 2.3645 -4.3741 H 1 noname 0.0230 61 H34 6.7128 1.7011 -5.5783 H 1 noname 0.0230 62 H35 7.0938 3.4398 -5.5783 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 8 14 1 14 9 11 1 15 10 15 1 16 12 16 2 17 12 17 1 18 17 18 1 19 17 19 1 20 18 20 1 21 19 21 1 22 20 22 2 23 20 23 1 24 21 24 1 25 23 25 1 26 24 26 1 27 26 27 1 28 4 28 1 29 5 29 1 30 6 30 1 31 6 31 1 32 7 32 1 33 8 33 1 34 9 34 1 35 9 35 1 36 10 36 1 37 10 37 1 38 11 38 1 39 11 39 1 40 13 40 1 41 13 41 1 42 13 42 1 43 14 43 1 44 14 44 1 45 14 45 1 46 15 46 1 47 17 47 1 48 18 48 1 49 18 49 1 50 19 50 1 51 19 51 1 52 21 52 1 53 21 53 1 54 23 54 1 55 24 55 1 56 24 56 1 57 25 57 1 58 26 58 1 59 26 59 1 60 27 60 1 61 27 61 1 62 27 62 1 @SUBSTRUCTURE 1 noname 1