@MOLECULE DB04753 41 44 1 SMALL USER_CHARGES @ATOM 1 P1 6.6642 0.9641 2.1239 P 1 noname 0.0164 2 O1 7.6114 1.8899 2.6891 O.2 1 noname -0.2294 3 O2 7.4028 -0.3025 1.6529 O.3 1 noname -0.1936 4 O3 5.6202 0.5829 3.1899 O.3 1 noname -0.1936 5 C1 5.9061 1.6686 0.8388 C.3 1 noname 0.1059 6 C2 4.8998 0.6849 0.2384 C.3 1 noname 0.1716 7 O4 3.9270 0.3298 1.2317 O.3 1 noname -0.3425 8 O5 4.3333 1.2481 -0.9530 O.3 1 noname -0.3428 9 C3 2.7177 0.8108 0.6766 C.3 1 noname 0.1200 10 C4 2.9406 0.9682 -0.8102 C.3 1 noname 0.1183 11 C5 2.4569 2.2694 1.0799 C.3 1 noname 0.1140 12 C6 2.0657 2.1869 -1.1478 C.3 1 noname 0.1105 13 O6 1.5762 2.7535 0.0789 O.3 1 noname -0.3621 14 C7 1.9927 2.3698 2.4599 C.2 1 noname -0.0039 15 C8 0.8837 1.7425 -2.0116 C.3 1 noname 0.0722 16 C9 0.8292 1.8162 2.9807 C.2 1 noname 0.0241 17 C10 2.6675 2.9901 3.5048 C.2 1 noname -0.0659 18 O7 0.0757 2.8678 -2.3234 O.3 1 noname -0.3934 19 N1 -0.1675 1.1159 2.3814 N.3 1 noname 0.0637 20 C11 0.8577 2.1197 4.3489 C.2 1 noname -0.0664 21 N2 1.9582 2.8203 4.6482 N.3 1 noname -0.0272 22 C12 -1.2211 0.6853 3.1407 C.2 1 noname 0.0103 23 C13 -0.2301 1.6669 5.1281 C.2 1 noname 0.1061 24 N3 -1.2241 0.9723 4.4855 N.2 1 noname -0.1712 25 O8 -0.2852 1.8904 6.3567 O.2 1 noname -0.2549 26 H1 7.6958 -0.8048 2.4167 H 1 noname 0.2259 27 H2 5.9918 0.7186 4.0646 H 1 noname 0.2259 28 H3 5.3106 2.5014 1.2129 H 1 noname 0.0471 29 H4 6.6489 1.8367 0.0590 H 1 noname 0.0471 30 H5 5.3251 -0.2659 -0.0828 H 1 noname 0.0931 31 H6 1.9729 0.0893 1.0125 H 1 noname 0.0664 32 H7 2.7519 0.1094 -1.4544 H 1 noname 0.0661 33 H8 3.3052 2.9535 1.0989 H 1 noname 0.0684 34 H9 2.6348 2.9703 -1.6482 H 1 noname 0.0656 35 H10 1.2760 1.3927 -2.9665 H 1 noname 0.0591 36 H11 0.2523 1.0890 -1.4095 H 1 noname 0.0591 37 H12 3.6123 3.5295 3.4374 H 1 noname 0.0793 38 H13 -0.2222 3.2829 -1.5106 H 1 noname 0.2101 39 H14 -0.1262 0.9194 1.3915 H 1 noname 0.0645 40 H15 2.2073 3.1581 5.5669 H 1 noname 0.1524 41 H16 -2.0387 0.1268 2.6850 H 1 noname 0.0840 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 6 5 1 6 6 7 1 7 6 8 1 8 9 7 1 9 10 8 1 10 9 11 1 11 9 10 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 13 1 17 14 16 1 18 14 17 2 19 15 18 1 20 16 19 1 21 16 20 2 22 17 21 1 23 19 22 1 24 20 23 1 25 20 21 1 26 22 24 2 27 23 25 2 28 23 24 1 29 3 26 1 30 4 27 1 31 5 28 1 32 5 29 1 33 6 30 1 34 9 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 21 40 1 44 22 41 1 @SUBSTRUCTURE 1 noname 1