@MOLECULE DB04418 49 51 1 SMALL USER_CHARGES @ATOM 1 P1 6.9927 0.7951 0.8191 P 1 noname 0.0149 2 O1 7.7331 1.0962 2.0169 O.2 1 noname -0.1967 3 O2 5.7566 -0.0502 1.1785 O.3 1 noname -0.1525 4 O3 6.5409 2.1072 0.1514 O.3 1 noname -0.1645 5 O4 7.8889 0.0063 -0.1536 O.3 1 noname -0.1645 6 C1 5.0265 -0.3471 -0.0027 C.3 1 noname 0.0914 7 C2 3.7985 -1.1869 0.3544 C.3 1 noname 0.1130 8 O5 2.9798 -0.4663 1.2431 O.3 1 noname -0.3483 9 C3 2.9734 -1.4464 -0.9079 C.3 1 noname 0.1127 10 C4 1.7100 -1.0649 1.0479 C.3 1 noname 0.1590 11 O6 3.0778 -2.8159 -1.2684 O.3 1 noname -0.3873 12 C5 1.5430 -1.1429 -0.4713 C.3 1 noname 0.1258 13 N1 0.7079 -0.3792 1.8030 N.3 1 noname 0.0259 14 O7 0.7048 -2.2410 -0.7997 O.3 1 noname -0.3857 15 C6 0.7499 -0.2026 3.1428 C.2 1 noname 0.1247 16 C7 -0.4239 0.2468 1.3588 C.2 1 noname -0.0360 17 N2 1.6433 -0.6219 4.0898 N.2 1 noname -0.2419 18 C8 -0.3682 0.5851 3.4540 C.2 1 noname 0.0281 19 N3 -1.0860 0.8410 2.3660 N.2 1 noname -0.2167 20 C9 1.4575 -0.2392 5.3967 C.2 1 noname 0.0509 21 C10 -0.5490 0.9791 4.7937 C.2 1 noname 0.0747 22 N4 0.3759 0.5517 5.7013 N.2 1 noname -0.2546 23 N5 -1.5868 1.7426 5.1622 N.3 1 noname -0.0841 24 C11 -1.1098 2.9433 5.7271 C.3 1 noname 0.1082 25 C12 -2.2404 3.7751 6.1285 C.2 1 noname 0.1442 26 C13 -0.2663 3.6931 4.6940 C.3 1 noname 0.0588 27 O8 -2.3762 4.1100 7.3252 O.2 1 noname -0.2493 28 O9 -3.1393 4.1826 5.2074 O.3 1 noname -0.2137 29 C14 0.2276 4.9363 5.2789 C.2 1 noname 0.1358 30 O10 1.4577 5.1402 5.3669 O.2 1 noname -0.2553 31 O11 -0.6442 5.8657 5.7247 O.3 1 noname -0.2184 32 H1 6.3192 2.7509 0.8283 H 1 noname 0.2283 33 H2 8.5042 -0.5354 0.3460 H 1 noname 0.2283 34 H3 4.6797 0.6150 -0.3797 H 1 noname 0.0605 35 H4 5.6917 -0.9623 -0.6087 H 1 noname 0.0605 36 H5 4.0910 -2.1024 0.8686 H 1 noname 0.0657 37 H6 3.3062 -0.9107 -1.7969 H 1 noname 0.0657 38 H7 1.6279 -2.0480 1.5114 H 1 noname 0.0853 39 H8 3.1187 -3.3536 -0.4742 H 1 noname 0.2106 40 H9 1.0569 -0.2952 -0.9543 H 1 noname 0.0674 41 H10 0.3889 -2.6549 0.0069 H 1 noname 0.2107 42 H11 -0.7594 0.2695 0.3219 H 1 noname 0.1016 43 H12 2.1525 -0.5559 6.1743 H 1 noname 0.1062 44 H13 -2.5497 1.4648 5.0374 H 1 noname 0.1306 45 H14 -0.5431 2.6607 6.6142 H 1 noname 0.0583 46 H15 0.6162 3.0877 4.4875 H 1 noname 0.0394 47 H16 -0.9283 3.9873 3.8795 H 1 noname 0.0394 48 H17 -3.9148 4.5342 5.6508 H 1 noname 0.2213 49 H18 -0.6464 5.8680 6.6847 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 7 6 1 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 12 1 14 12 14 1 15 13 15 1 16 13 16 1 17 15 17 2 18 15 18 1 19 16 19 2 20 17 20 1 21 18 21 2 22 18 19 1 23 20 22 2 24 21 23 1 25 21 22 1 26 24 23 1 27 24 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 26 29 1 32 29 30 2 33 29 31 1 34 4 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 9 37 1 40 10 38 1 41 11 39 1 42 12 40 1 43 14 41 1 44 16 42 1 45 20 43 1 46 23 44 1 47 24 45 1 48 26 46 1 49 26 47 1 50 28 48 1 51 31 49 1 @SUBSTRUCTURE 1 noname 1