@MOLECULE DB01678 77 80 1 SMALL USER_CHARGES @ATOM 1 P1 9.8789 10.4802 1.3791 P 1 noname 0.0297 2 O1 11.2557 10.4078 1.7946 O.2 1 noname -0.1934 3 O2 9.3226 11.8827 1.6875 O.3 1 noname -0.1097 4 O3 9.7847 10.2120 -0.1345 O.3 1 noname -0.1624 5 O4 9.0569 9.4232 2.1398 O.3 1 noname -0.1624 6 C1 8.0318 11.9505 1.2980 C.2 1 noname 0.0446 7 C2 7.0189 11.6078 2.1860 C.2 1 noname 0.0267 8 C3 7.7157 12.3630 0.0088 C.2 1 noname 0.0002 9 C4 5.6899 11.6776 1.7850 C.2 1 noname -0.0050 10 C5 7.3282 11.2041 3.4474 C.2 1 noname 0.1028 11 C6 6.3866 12.4328 -0.3923 C.2 1 noname -0.0261 12 C7 5.3737 12.0901 0.4958 C.2 1 noname -0.0399 13 O5 6.4392 10.9034 4.2269 O.2 1 noname -0.3002 14 C8 3.9778 12.1635 0.0745 C.3 1 noname 0.0026 15 C9 3.9076 12.6416 -1.3772 C.3 1 noname 0.1202 16 N1 4.4828 13.8864 -1.4781 N.2 1 noname -0.2244 17 C10 2.5403 12.7135 -1.7898 C.2 1 noname 0.0342 18 C11 5.0511 14.2401 -2.5632 C.2 1 noname 0.0192 19 O6 1.6992 13.5060 -1.1520 O.3 1 noname -0.2581 20 N2 2.1337 12.0120 -2.7738 N.2 1 noname -0.2134 21 O7 5.0873 13.4112 -3.5899 O.3 1 noname -0.2659 22 C12 5.6493 15.5347 -2.6681 C.3 1 noname -0.0002 23 C13 0.8190 12.0810 -3.1706 C.3 1 noname 0.1260 24 C14 0.1693 10.6751 -3.0566 C.2 1 noname 0.0557 25 C15 0.7468 12.5915 -4.6234 C.3 1 noname -0.0219 26 O8 -0.9474 10.5066 -2.5208 O.2 1 noname -0.2864 27 N3 0.9525 9.5336 -3.6229 N.3 1 noname -0.0590 28 C16 1.8235 12.0299 -5.5919 C.3 1 noname -0.0495 29 C17 1.0919 9.4773 -5.1084 C.3 1 noname 0.0062 30 C18 2.1737 9.2689 -2.8333 C.3 1 noname 0.0309 31 C19 2.0116 10.4948 -5.8200 C.3 1 noname -0.0398 32 C20 2.7496 7.9337 -3.0115 C.2 1 noname -0.0470 33 C21 1.9831 6.7536 -2.7256 C.2 1 noname -0.0485 34 C22 4.0442 7.9133 -3.5805 C.2 1 noname -0.0485 35 C23 2.5554 5.5027 -3.0935 C.2 1 noname -0.0450 36 C24 4.5941 6.6504 -3.9349 C.2 1 noname -0.0450 37 C25 3.8694 5.4176 -3.7024 C.2 1 noname -0.0401 38 C26 4.4809 4.1192 -4.0339 C.2 1 noname -0.0409 39 C27 5.8138 4.0216 -4.6094 C.2 1 noname -0.0477 40 C28 3.7908 2.8664 -3.7679 C.2 1 noname -0.0477 41 C29 6.4375 2.7718 -4.8864 C.2 1 noname -0.0576 42 C30 4.3825 1.5980 -4.0317 C.2 1 noname -0.0576 43 C31 5.6987 1.5884 -4.5815 C.2 1 noname -0.0607 44 H1 9.7749 9.2651 -0.2917 H 1 noname 0.2283 45 H2 9.1605 9.5564 3.0848 H 1 noname 0.2283 46 H3 8.5100 12.6318 -0.6876 H 1 noname 0.0650 47 H4 4.8956 11.4089 2.4814 H 1 noname 0.0633 48 H5 8.3363 11.1176 3.8528 H 1 noname 0.1099 49 H6 6.1387 12.7563 -1.4032 H 1 noname 0.0626 50 H7 3.6020 11.1407 0.1028 H 1 noname 0.0342 51 H8 3.5169 12.9308 0.6965 H 1 noname 0.0342 52 H9 4.4500 12.0116 -2.0821 H 1 noname 0.0645 53 H10 1.8136 13.3983 -0.2050 H 1 noname 0.2196 54 H11 5.0761 12.5058 -3.2707 H 1 noname 0.2195 55 H12 5.8329 15.9321 -1.6699 H 1 noname 0.0317 56 H13 6.5934 15.4561 -3.2072 H 1 noname 0.0317 57 H14 4.9776 16.2027 -3.2072 H 1 noname 0.0317 58 H15 0.3802 12.7949 -2.4734 H 1 noname 0.0649 59 H16 -0.2078 12.2311 -5.0068 H 1 noname 0.0293 60 H17 0.9398 13.6624 -4.5610 H 1 noname 0.0293 61 H18 1.5212 12.4100 -6.5677 H 1 noname 0.0268 62 H19 2.7664 12.3519 -5.1498 H 1 noname 0.0268 63 H20 1.5429 8.5022 -5.2921 H 1 noname 0.0435 64 H21 0.0874 9.6908 -5.4738 H 1 noname 0.0435 65 H22 2.9260 9.9614 -3.2107 H 1 noname 0.0486 66 H23 1.8662 9.3144 -1.7885 H 1 noname 0.0486 67 H24 1.8023 10.3463 -6.8793 H 1 noname 0.0280 68 H25 3.0039 10.2774 -5.4248 H 1 noname 0.0280 69 H26 1.0047 6.8053 -2.2478 H 1 noname 0.0626 70 H27 4.5985 8.8382 -3.7403 H 1 noname 0.0626 71 H28 1.9791 4.5967 -2.9063 H 1 noname 0.0629 72 H29 5.5839 6.6269 -4.3907 H 1 noname 0.0629 73 H30 6.3717 4.9281 -4.8443 H 1 noname 0.0629 74 H31 2.7835 2.8787 -3.3516 H 1 noname 0.0629 75 H32 7.4389 2.7231 -5.3140 H 1 noname 0.0622 76 H33 3.8491 0.6711 -3.8210 H 1 noname 0.0622 77 H34 6.1657 0.6236 -4.7797 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 9 12 2 12 10 13 2 13 11 12 1 14 12 14 1 15 14 15 1 16 15 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 21 1 22 18 22 1 23 23 20 1 24 23 24 1 25 23 25 1 26 24 26 2 27 24 27 1 28 25 28 1 29 27 29 1 30 27 30 1 31 28 31 1 32 29 31 1 33 30 32 1 34 32 33 2 35 32 34 1 36 33 35 1 37 34 36 2 38 35 37 2 39 36 37 1 40 37 38 1 41 38 39 2 42 38 40 1 43 39 41 1 44 40 42 2 45 41 43 2 46 42 43 1 47 4 44 1 48 5 45 1 49 8 46 1 50 9 47 1 51 10 48 1 52 11 49 1 53 14 50 1 54 14 51 1 55 15 52 1 56 19 53 1 57 21 54 1 58 22 55 1 59 22 56 1 60 22 57 1 61 23 58 1 62 25 59 1 63 25 60 1 64 28 61 1 65 28 62 1 66 29 63 1 67 29 64 1 68 30 65 1 69 30 66 1 70 31 67 1 71 31 68 1 72 33 69 1 73 34 70 1 74 35 71 1 75 36 72 1 76 39 73 1 77 40 74 1 78 41 75 1 79 42 76 1 80 43 77 1 @SUBSTRUCTURE 1 noname 1