@MOLECULE DB02431 45 46 1 SMALL USER_CHARGES @ATOM 1 P1 -4.7164 -1.5197 -4.7529 P 1 noname 0.1090 2 O1 -5.4762 -0.2622 -4.6642 O.2 1 noname -0.1763 3 O2 -4.6167 -2.0684 -3.2667 O.3 1 noname -0.0201 4 O3 -3.2522 -1.1615 -5.3044 O.3 1 noname -0.0210 5 O4 -5.4923 -2.4822 -5.7270 O.3 1 noname -0.1517 6 P2 -5.1822 -3.4804 -2.7883 P 1 noname 0.0686 7 P3 -2.2104 -2.3533 -5.3415 P 1 noname 0.0637 8 O5 -6.1138 -3.2886 -1.6686 O.2 1 noname -0.1855 9 O6 -3.8534 -4.1716 -2.2513 O.3 1 noname -0.1455 10 O7 -5.9018 -4.3432 -3.8987 O.3 1 noname -0.1575 11 O8 -1.8981 -2.6760 -3.9664 O.2 1 noname -0.1869 12 O9 -0.9306 -1.8941 -6.0644 O.3 1 noname -0.1584 13 O10 -2.8363 -3.5942 -6.0049 O.3 1 noname -0.1584 14 C1 -3.6479 -5.5488 -2.5205 C.3 1 noname 0.0915 15 C2 -2.1525 -5.7953 -2.8250 C.3 1 noname 0.1127 16 O11 -1.3308 -5.0886 -1.8967 O.3 1 noname -0.3508 17 C3 -1.6617 -7.2648 -2.7407 C.3 1 noname 0.1124 18 C4 -0.0164 -5.6198 -2.0992 C.3 1 noname 0.1514 19 O12 -1.5835 -7.8704 -4.0279 O.3 1 noname -0.3873 20 C5 -0.2703 -7.1471 -2.0781 C.3 1 noname 0.1230 21 N1 0.9652 -5.0486 -1.1796 N.3 1 noname 0.0554 22 O13 0.7817 -7.9111 -2.6677 O.3 1 noname -0.3860 23 C6 1.9184 -4.1381 -1.6328 C.2 1 noname 0.1025 24 C7 0.9254 -5.3774 0.1587 C.2 1 noname -0.0516 25 O14 2.0197 -3.7455 -2.8121 O.2 1 noname -0.2487 26 N2 2.8099 -3.5955 -0.7427 N.2 1 noname -0.1587 27 C8 1.8369 -4.8359 1.0923 C.2 1 noname -0.0083 28 C9 2.7871 -3.9261 0.5799 C.2 1 noname -0.0358 29 N3 3.6785 -3.3717 1.4198 N.3 1 noname -0.1313 30 H1 -6.0016 -3.1140 -5.2142 H 1 noname 0.2283 31 H2 -6.4551 -5.0065 -3.4799 H 1 noname 0.2283 32 H3 -0.2647 -1.6552 -5.4155 H 1 noname 0.2283 33 H4 -3.1420 -4.2001 -5.3259 H 1 noname 0.2283 34 H5 -3.8964 -6.0632 -1.5923 H 1 noname 0.0605 35 H6 -4.2187 -5.7528 -3.4264 H 1 noname 0.0605 36 H7 -2.0127 -5.4006 -3.8314 H 1 noname 0.0657 37 H8 -2.3469 -7.9521 -2.2445 H 1 noname 0.0657 38 H9 0.4562 -5.2777 -3.0199 H 1 noname 0.0816 39 H10 -1.5893 -8.8257 -3.9330 H 1 noname 0.2106 40 H11 -0.2052 -7.6390 -1.1076 H 1 noname 0.0671 41 H12 1.3200 -8.3020 -1.9756 H 1 noname 0.2107 42 H13 0.1581 -6.0794 0.4850 H 1 noname 0.0759 43 H14 1.8085 -5.1049 2.1482 H 1 noname 0.0666 44 H15 4.4753 -3.9062 1.7353 H 1 noname 0.1257 45 H16 3.5514 -2.4207 1.7353 H 1 noname 0.1257 @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 7 11 2 11 7 12 1 12 7 13 1 13 9 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 20 22 1 23 21 23 1 24 21 24 1 25 23 25 2 26 23 26 1 27 24 27 2 28 26 28 2 29 27 28 1 30 28 29 1 31 5 30 1 32 10 31 1 33 12 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 22 41 1 43 24 42 1 44 27 43 1 45 29 44 1 46 29 45 1 @SUBSTRUCTURE 1 noname 1