@MOLECULE 303-45-7 68 71 1 SMALL USER_CHARGES @ATOM 1 C1 10.3466 -50.2147 22.5625 C.3 1 noname -0.0586 2 C2 11.1754 -50.4601 21.2720 C.3 1 noname 0.0287 3 C3 12.1947 -51.6281 21.4460 C.3 1 noname -0.0586 4 C4 11.7085 -49.1438 20.7291 C.2 1 noname 0.0099 5 C5 12.9549 -48.6511 21.1900 C.2 1 noname 0.0315 6 O1 13.6456 -49.2409 22.1994 O.3 1 noname -0.2747 7 C6 13.5295 -47.4889 20.6560 C.2 1 noname 0.0605 8 O2 14.7161 -47.0796 21.1849 O.3 1 noname -0.2687 9 C7 12.8752 -46.7436 19.6502 C.2 1 noname 0.0224 10 C8 13.5170 -45.5515 19.2121 C.2 1 noname 0.1059 11 O3 14.7345 -45.5136 18.9195 O.2 1 noname -0.2992 12 C9 11.5881 -47.1727 19.1942 C.2 1 noname -0.0032 13 C10 10.8673 -46.4816 18.1729 C.2 1 noname 0.0293 14 O4 11.4593 -45.5130 17.4190 O.3 1 noname -0.2781 15 C11 9.5132 -46.7838 17.8849 C.2 1 noname -0.0129 16 C12 8.8841 -47.8724 18.5354 C.2 1 noname -0.0302 17 C13 7.4668 -48.2900 18.3149 C.3 1 noname 0.0044 18 C14 9.6399 -48.6317 19.4459 C.2 1 noname -0.0613 19 C15 10.9856 -48.3342 19.7886 C.2 1 noname -0.0354 20 C16 8.7874 -45.9678 16.9669 C.2 1 noname -0.0129 21 C17 8.2972 -44.7018 17.3662 C.2 1 noname -0.0302 22 C18 8.4778 -44.1118 18.7273 C.3 1 noname 0.0044 23 C19 7.6007 -43.9250 16.4223 C.2 1 noname -0.0613 24 C20 7.2959 -44.3658 15.1062 C.2 1 noname -0.0354 25 C21 6.5857 -43.5361 14.1687 C.2 1 noname 0.0099 26 C22 6.2028 -42.0812 14.4093 C.3 1 noname 0.0287 27 C23 6.8570 -41.0848 13.4088 C.3 1 noname -0.0586 28 C24 4.6655 -41.8882 14.5400 C.3 1 noname -0.0586 29 C25 6.2074 -44.1183 12.9295 C.2 1 noname 0.0315 30 O5 5.4912 -43.4271 12.0007 O.3 1 noname -0.2747 31 C26 6.5331 -45.4437 12.6073 C.2 1 noname 0.0605 32 O6 6.0693 -45.9328 11.4223 O.3 1 noname -0.2687 33 C27 7.2793 -46.2477 13.4960 C.2 1 noname 0.0224 34 C28 7.5027 -47.6004 13.1120 C.2 1 noname 0.1059 35 O7 7.8702 -47.9242 11.9591 O.2 1 noname -0.2992 36 C29 7.7084 -45.6962 14.7454 C.2 1 noname -0.0032 37 C30 8.5369 -46.4280 15.6517 C.2 1 noname 0.0293 38 O8 9.1488 -47.5875 15.2816 O.3 1 noname -0.2781 39 H1 10.0650 -51.1721 23.0010 H 1 noname 0.0236 40 H2 10.9455 -49.6499 23.2770 H 1 noname 0.0236 41 H3 9.4478 -49.6499 22.3152 H 1 noname 0.0236 42 H4 10.5373 -50.8073 20.4594 H 1 noname 0.0347 43 H5 12.3568 -51.8138 22.5077 H 1 noname 0.0236 44 H6 11.7993 -52.5285 20.9759 H 1 noname 0.0236 45 H7 13.1404 -51.3582 20.9759 H 1 noname 0.0236 46 H8 13.5864 -50.1951 22.1129 H 1 noname 0.2183 47 H9 14.6627 -47.0980 22.1432 H 1 noname 0.2183 48 H10 13.0335 -44.5823 19.0899 H 1 noname 0.1099 49 H11 11.8594 -44.8583 17.9959 H 1 noname 0.2182 50 H12 6.9766 -48.4344 19.2777 H 1 noname 0.0280 51 H13 6.9433 -47.5164 17.7531 H 1 noname 0.0280 52 H14 7.4463 -49.2238 17.7531 H 1 noname 0.0280 53 H15 9.1590 -49.4934 19.9088 H 1 noname 0.0632 54 H16 8.5750 -44.9125 19.4604 H 1 noname 0.0280 55 H17 9.3772 -43.4963 18.7401 H 1 noname 0.0280 56 H18 7.6127 -43.4963 18.9741 H 1 noname 0.0280 57 H19 7.2802 -42.9287 16.7268 H 1 noname 0.0632 58 H20 6.6403 -41.8490 15.3803 H 1 noname 0.0347 59 H21 7.3723 -40.2998 13.9624 H 1 noname 0.0236 60 H22 7.5724 -41.6167 12.7817 H 1 noname 0.0236 61 H23 6.0844 -40.6399 12.7817 H 1 noname 0.0236 62 H24 4.3919 -41.8539 15.5946 H 1 noname 0.0236 63 H25 4.3742 -40.9547 14.0585 H 1 noname 0.0236 64 H26 4.1525 -42.7208 14.0585 H 1 noname 0.0236 65 H27 4.8785 -42.8358 12.4442 H 1 noname 0.2183 66 H28 6.0787 -46.8925 11.4465 H 1 noname 0.2183 67 H29 7.3811 -48.4680 13.7604 H 1 noname 0.1099 68 H30 9.4074 -48.0772 16.0658 H 1 noname 0.2182 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 ar 5 5 6 1 6 5 7 ar 7 7 8 1 8 7 9 ar 9 9 10 1 10 10 11 2 11 9 12 ar 12 12 13 ar 13 13 14 1 14 13 15 ar 15 15 16 ar 16 16 17 1 17 16 18 ar 18 18 19 ar 19 4 19 ar 20 12 19 ar 21 15 20 1 22 20 21 ar 23 21 22 1 24 21 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 1 28 26 27 1 29 26 28 1 30 25 29 ar 31 29 30 1 32 29 31 ar 33 31 32 1 34 31 33 ar 35 33 34 1 36 34 35 2 37 33 36 ar 38 24 36 ar 39 36 37 ar 40 20 37 ar 41 37 38 1 42 1 39 1 43 1 40 1 44 1 41 1 45 2 42 1 46 3 43 1 47 3 44 1 48 3 45 1 49 6 46 1 50 8 47 1 51 10 48 1 52 14 49 1 53 17 50 1 54 17 51 1 55 17 52 1 56 18 53 1 57 22 54 1 58 22 55 1 59 22 56 1 60 23 57 1 61 26 58 1 62 27 59 1 63 27 60 1 64 27 61 1 65 28 62 1 66 28 63 1 67 28 64 1 68 30 65 1 69 32 66 1 70 34 67 1 71 38 68 1 @SUBSTRUCTURE 1 noname 1