@MOLECULE DB03593 42 44 1 SMALL USER_CHARGES @ATOM 1 P1 7.8716 -1.4214 0.8749 P 1 noname 0.0149 2 O1 8.6640 -0.5654 1.7192 O.2 1 noname -0.1967 3 O2 6.3895 -1.0167 0.9801 O.3 1 noname -0.1525 4 O3 8.0375 -2.8843 1.3269 O.3 1 noname -0.1645 5 O4 8.3403 -1.2789 -0.5851 O.3 1 noname -0.1645 6 C1 5.6081 -1.8609 0.1475 C.3 1 noname 0.0914 7 C2 4.1355 -1.4587 0.2520 C.3 1 noname 0.1130 8 O5 3.7058 -1.5894 1.5905 O.3 1 noname -0.3482 9 C3 3.2802 -2.4361 -0.5616 C.3 1 noname 0.1127 10 C4 2.3043 -1.7512 1.4428 C.3 1 noname 0.1610 11 O6 2.7610 -1.7724 -1.7046 O.3 1 noname -0.3873 12 C5 2.1323 -2.8194 0.3695 C.3 1 noname 0.1259 13 N1 1.6998 -2.0638 2.6882 N.3 1 noname -0.0131 14 O7 0.8949 -2.6236 -0.2991 O.3 1 noname -0.3857 15 C6 1.9992 -3.0990 3.4922 C.2 1 noname 0.0256 16 C7 0.7689 -1.2997 3.2984 C.2 1 noname 0.0336 17 N2 2.8675 -4.1382 3.3149 N.3 1 noname 0.1046 18 C8 1.2278 -2.9237 4.6411 C.2 1 noname 0.1928 19 N3 0.4693 -1.8314 4.5082 N.2 1 noname -0.0297 20 C9 3.0129 -5.0560 4.3192 C.2 1 noname 0.0478 21 C10 1.3861 -3.8702 5.6784 C.2 1 noname 0.0997 22 C11 -0.4601 -1.3308 5.4429 C.3 1 noname 0.1808 23 N4 2.2801 -4.8923 5.4674 N.2 1 noname -0.1569 24 N5 3.8305 -6.0646 4.1878 N.2 1 noname -0.2379 25 O8 0.6876 -3.7742 6.8296 O.3 1 noname -0.2373 26 H1 8.0421 -2.9243 2.2860 H 1 noname 0.2283 27 H2 8.4633 -2.1505 -0.9682 H 1 noname 0.2283 28 H3 5.9425 -1.6565 -0.8696 H 1 noname 0.0605 29 H4 5.7152 -2.8617 0.5657 H 1 noname 0.0605 30 H5 4.0062 -0.4161 -0.0384 H 1 noname 0.0657 31 H6 3.8286 -3.2858 -0.9681 H 1 noname 0.0657 32 H7 1.8201 -0.8066 1.1951 H 1 noname 0.0854 33 H8 2.4691 -2.4231 -2.3473 H 1 noname 0.2106 34 H9 2.0803 -3.8565 0.7009 H 1 noname 0.0674 35 H10 0.1952 -2.5129 0.3487 H 1 noname 0.2107 36 H11 0.3282 -0.3949 2.8798 H 1 noname 0.1459 37 H12 3.3925 -4.2264 2.4567 H 1 noname 0.0684 38 H13 -0.0997 -1.5249 6.4532 H 1 noname 0.0879 39 H14 -0.5774 -0.2567 5.2991 H 1 noname 0.0879 40 H15 -1.4215 -1.8237 5.2991 H 1 noname 0.0879 41 H16 4.1018 -6.3993 5.1013 H 1 noname 0.1893 42 H17 0.4887 -4.6542 7.1575 H 1 noname 0.2201 @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 1 18 15 18 2 19 16 19 2 20 17 20 1 21 18 21 1 22 18 19 1 23 19 22 1 24 20 23 1 25 20 24 2 26 21 25 1 27 21 23 2 28 4 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 9 31 1 34 10 32 1 35 11 33 1 36 12 34 1 37 14 35 1 38 16 36 1 39 17 37 1 40 22 38 1 41 22 39 1 42 22 40 1 43 24 41 1 44 25 42 1 @SUBSTRUCTURE 1 noname 1