@MOLECULE DB03147 86 91 1 SMALL USER_CHARGES @ATOM 1 P1 7.9293 2.4940 1.7634 P 1 noname 0.0671 2 O1 9.1715 1.7815 1.4388 O.2 1 noname -0.1856 3 O2 7.4564 3.4412 0.5592 O.3 1 noname -0.0270 4 O3 8.2852 3.4205 3.0017 O.3 1 noname -0.1456 5 O4 6.8150 1.4457 2.1897 O.3 1 noname -0.1575 6 P2 6.7395 2.7833 -0.7226 P 1 noname 0.0671 7 C1 7.1301 4.0338 3.5465 C.3 1 noname 0.0915 8 O5 5.9852 3.8574 -1.3881 O.2 1 noname -0.1856 9 O6 7.6952 2.2098 -1.8658 O.3 1 noname -0.1456 10 O7 5.7134 1.6467 -0.2985 O.3 1 noname -0.1575 11 C2 7.6541 4.7706 4.7727 C.3 1 noname 0.1130 12 C3 8.8692 1.6044 -1.3854 C.3 1 noname 0.0911 13 O8 8.6072 5.7541 4.3748 O.3 1 noname -0.3483 14 C4 6.5106 5.4788 5.4849 C.3 1 noname 0.1127 15 C5 9.6708 1.1107 -2.5734 C.3 1 noname 0.1069 16 C6 8.6118 6.6719 5.4618 C.3 1 noname 0.1590 17 O9 6.1636 4.7354 6.6483 O.3 1 noname -0.3873 18 C7 7.1098 6.8588 5.7669 C.3 1 noname 0.1258 19 O10 9.8790 2.2326 -3.4427 O.3 1 noname -0.3878 20 C8 10.9796 0.4687 -2.0510 C.3 1 noname 0.1094 21 N1 9.4232 7.8163 5.1246 N.3 1 noname 0.0257 22 O11 6.8930 7.3212 7.0933 O.3 1 noname -0.3857 23 O12 10.7263 -0.6981 -1.2466 O.3 1 noname -0.3875 24 C9 11.7661 0.0201 -3.2930 C.3 1 noname 0.0961 25 C10 10.7391 7.7578 4.8353 C.2 1 noname 0.1238 26 C11 9.0586 9.1209 5.0255 C.2 1 noname -0.0362 27 O13 12.1050 1.1176 -4.1471 O.3 1 noname -0.3888 28 C12 13.1072 -0.7143 -3.0724 C.3 1 noname 0.0385 29 N2 11.6068 6.6980 4.7849 N.2 1 noname -0.2441 30 C13 11.1457 9.0653 4.5523 C.2 1 noname 0.0254 31 N3 10.1063 9.8946 4.6753 N.2 1 noname -0.2172 32 N4 13.8624 -1.2489 -4.1924 N.3 1 noname 0.0216 33 C14 12.9161 6.9147 4.4456 C.2 1 noname 0.0503 34 C15 12.4941 9.2895 4.2025 C.2 1 noname 0.0729 35 C16 15.0785 -1.8304 -3.9079 C.2 1 noname 0.0503 36 C17 13.3605 -1.1396 -5.4816 C.2 1 noname 0.0028 37 N5 13.3216 8.1964 4.1647 N.2 1 noname -0.2575 38 N6 12.9471 10.5184 3.9192 N.3 1 noname -0.1031 39 N7 15.6339 -2.0028 -2.6430 N.2 1 noname -0.1348 40 C18 15.8283 -2.2975 -5.0419 C.2 1 noname 0.1038 41 C19 14.1223 -1.5906 -6.5732 C.2 1 noname -0.0113 42 C20 12.1245 -0.5417 -5.6980 C.2 1 noname -0.0497 43 C21 16.8421 -2.6120 -2.4258 C.2 1 noname 0.1169 44 N8 15.3315 -2.1410 -6.2953 N.2 1 noname -0.1926 45 C22 17.0631 -2.9231 -4.7908 C.2 1 noname 0.1067 46 C23 13.8507 -1.1192 -7.8523 C.2 1 noname -0.0242 47 C24 11.6429 -0.3902 -6.9930 C.2 1 noname -0.0563 48 O14 17.2982 -2.7489 -1.2701 O.2 1 noname -0.2477 49 N9 17.5273 -3.0621 -3.5092 N.3 1 noname 0.1119 50 O15 17.7433 -3.3562 -5.7459 O.2 1 noname -0.2724 51 C25 12.5523 -0.5839 -8.0866 C.2 1 noname -0.0709 52 C26 10.2457 -0.0425 -7.2351 C.3 1 noname -0.0015 53 C27 12.1446 -0.2310 -9.4434 C.3 1 noname -0.0042 54 H1 6.7675 1.4010 3.1475 H 1 noname 0.2283 55 H2 6.7842 4.7632 2.8140 H 1 noname 0.0605 56 H3 6.4683 3.2304 3.8700 H 1 noname 0.0605 57 H4 5.6686 1.5970 0.6591 H 1 noname 0.2283 58 H5 8.1727 4.0772 5.4348 H 1 noname 0.0657 59 H6 9.4340 2.3994 -0.8986 H 1 noname 0.0605 60 H7 8.5412 0.7382 -0.8107 H 1 noname 0.0605 61 H8 5.5466 5.5282 4.9785 H 1 noname 0.0657 62 H9 9.1411 0.3898 -3.1962 H 1 noname 0.0653 63 H10 9.1607 6.3455 6.3451 H 1 noname 0.0853 64 H11 6.2207 3.7964 6.4569 H 1 noname 0.2106 65 H12 6.6098 7.6638 5.2283 H 1 noname 0.0674 66 H13 10.0256 3.0222 -2.9166 H 1 noname 0.2106 67 H14 11.5174 1.1438 -1.3854 H 1 noname 0.0656 68 H15 6.7967 6.5694 7.6826 H 1 noname 0.2107 69 H16 10.7773 -0.4632 -0.3172 H 1 noname 0.2106 70 H17 11.0457 -0.6344 -3.7838 H 1 noname 0.0642 71 H18 8.0521 9.4993 5.2044 H 1 noname 0.1016 72 H19 12.3400 1.8789 -3.6117 H 1 noname 0.2106 73 H20 13.7852 0.0314 -2.6572 H 1 noname 0.0467 74 H21 12.8615 -1.6075 -2.4979 H 1 noname 0.0467 75 H22 13.6208 6.0844 4.4000 H 1 noname 0.1062 76 H23 13.9385 10.6790 3.8124 H 1 noname 0.1258 77 H24 12.2970 11.2840 3.8124 H 1 noname 0.1258 78 H25 11.5329 -0.1916 -4.8520 H 1 noname 0.0643 79 H26 14.6140 -1.1666 -8.6290 H 1 noname 0.0648 80 H27 18.4156 -3.5175 -3.3559 H 1 noname 0.1424 81 H28 9.7326 0.0852 -6.2820 H 1 noname 0.0280 82 H29 10.1957 0.8871 -7.8021 H 1 noname 0.0280 83 H30 9.7657 -0.8401 -7.8021 H 1 noname 0.0280 84 H31 11.9717 -1.1404 -10.0189 H 1 noname 0.0280 85 H32 11.2266 0.3554 -9.4060 H 1 noname 0.0280 86 H33 12.9312 0.3554 -9.9182 H 1 noname 0.0280 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 11 7 1 11 9 12 1 12 11 13 1 13 11 14 1 14 12 15 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 18 22 1 23 20 23 1 24 20 24 1 25 21 25 1 26 21 26 1 27 24 27 1 28 24 28 1 29 25 29 2 30 25 30 1 31 26 31 2 32 28 32 1 33 29 33 1 34 30 34 2 35 30 31 1 36 32 35 1 37 32 36 1 38 33 37 2 39 34 38 1 40 34 37 1 41 35 39 2 42 35 40 1 43 36 41 2 44 36 42 1 45 39 43 1 46 40 44 2 47 40 45 1 48 41 46 1 49 41 44 1 50 42 47 2 51 43 48 2 52 43 49 1 53 45 50 2 54 45 49 1 55 46 51 2 56 47 52 1 57 47 51 1 58 51 53 1 59 5 54 1 60 7 55 1 61 7 56 1 62 10 57 1 63 11 58 1 64 12 59 1 65 12 60 1 66 14 61 1 67 15 62 1 68 16 63 1 69 17 64 1 70 18 65 1 71 19 66 1 72 20 67 1 73 22 68 1 74 23 69 1 75 24 70 1 76 26 71 1 77 27 72 1 78 28 73 1 79 28 74 1 80 33 75 1 81 38 76 1 82 38 77 1 83 42 78 1 84 46 79 1 85 49 80 1 86 52 81 1 87 52 82 1 88 52 83 1 89 53 84 1 90 53 85 1 91 53 86 1 @SUBSTRUCTURE 1 noname 1