@MOLECULE DB01965 44 45 1 SMALL USER_CHARGES @ATOM 1 P1 -6.8524 -0.0209 -4.0137 P 1 noname 0.0559 2 O1 -7.1082 1.3747 -4.2597 O.2 1 noname -0.1880 3 O2 -5.4167 -0.3647 -4.4521 O.3 1 noname -0.0427 4 O3 -7.8523 -0.8750 -4.8152 O.3 1 noname -0.1591 5 O4 -7.0148 -0.3155 -2.5109 O.3 1 noname -0.1591 6 P2 -5.1432 -1.8573 -4.1891 P 1 noname 0.0334 7 O5 -3.8007 -2.1787 -4.5989 O.2 1 noname -0.2114 8 O6 -6.1431 -2.7114 -4.9906 O.3 1 noname -0.1768 9 N1 -5.3100 -2.1599 -2.6453 N.3 1 noname 0.1656 10 P3 -5.0291 -3.6931 -2.3751 P 1 noname -0.0142 11 O7 -5.1809 -3.9686 -0.9699 O.2 1 noname -0.2209 12 O8 -3.5933 -4.0369 -2.8134 O.3 1 noname -0.1707 13 O9 -6.0289 -4.5472 -3.1766 O.3 1 noname -0.1827 14 C1 -3.3411 -5.4132 -2.5709 C.3 1 noname 0.0904 15 C2 -1.9148 -5.7547 -3.0064 C.3 1 noname 0.1100 16 O10 -0.9868 -4.9620 -2.2625 O.3 1 noname -0.3537 17 C3 -1.6377 -7.2377 -2.7315 C.3 1 noname 0.0864 18 C4 0.2147 -5.7206 -2.4279 C.3 1 noname 0.1256 19 O11 -1.6914 -7.9632 -3.9510 O.3 1 noname -0.3900 20 C5 -0.2011 -7.1962 -2.2284 C.3 1 noname 0.0167 21 N2 1.2662 -5.1513 -1.6234 N.3 1 noname 0.0562 22 C6 2.0396 -4.1875 -2.2332 C.2 1 noname 0.1086 23 C7 1.4858 -5.5052 -0.2962 C.2 1 noname -0.0438 24 O12 1.8368 -3.8537 -3.4206 O.2 1 noname -0.2476 25 N3 3.0383 -3.6067 -1.4958 N.2 1 noname -0.1288 26 C8 2.5186 -4.9352 0.4932 C.2 1 noname 0.0227 27 C9 3.2883 -3.9539 -0.1870 C.2 1 noname 0.0410 28 O13 4.2967 -3.3427 0.4704 O.3 1 noname -0.2572 29 H1 -8.4182 -1.3585 -4.2089 H 1 noname 0.2283 30 H2 -7.0300 -1.2651 -2.3708 H 1 noname 0.2283 31 H3 -6.7090 -3.1948 -4.3842 H 1 noname 0.2273 32 H4 -5.5576 -1.4795 -1.9411 H 1 noname 0.1539 33 H5 -6.5948 -5.0307 -2.5703 H 1 noname 0.2273 34 H6 -3.4020 -5.5337 -1.4893 H 1 noname 0.0605 35 H7 -4.0307 -5.9538 -3.2192 H 1 noname 0.0605 36 H8 -1.7551 -5.5033 -4.0549 H 1 noname 0.0656 37 H9 -2.3525 -7.7540 -2.0908 H 1 noname 0.0630 38 H10 0.6865 -5.5974 -3.4028 H 1 noname 0.0788 39 H11 -1.6831 -8.9047 -3.7639 H 1 noname 0.2105 40 H12 -0.2175 -7.4039 -1.1585 H 1 noname 0.0335 41 H13 0.4022 -7.8132 -2.8942 H 1 noname 0.0335 42 H14 0.8258 -6.2549 0.1403 H 1 noname 0.0759 43 H15 2.7037 -5.2247 1.5276 H 1 noname 0.0677 44 H16 4.1588 -3.4263 1.4167 H 1 noname 0.2199 @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 6 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 10 13 1 13 12 14 1 14 15 14 1 15 15 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 17 20 1 20 18 21 1 21 18 20 1 22 21 22 1 23 21 23 1 24 22 24 2 25 22 25 1 26 23 26 2 27 25 27 2 28 26 27 1 29 27 28 1 30 4 29 1 31 5 30 1 32 8 31 1 33 9 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 23 42 1 44 26 43 1 45 28 44 1 @SUBSTRUCTURE 1 noname 1