@MOLECULE DB02661 43 46 1 SMALL USER_CHARGES @ATOM 1 V1 5.3162 0.2341 1.3876 V 1 noname 0.5673 2 O1 6.9528 1.4576 1.2239 O.2 1 noname -0.2575 3 O2 4.6107 -0.0916 3.2846 O.2 1 noname -0.2575 4 O3 3.8181 0.8398 -0.0461 O.3 1 noname -0.1866 5 O4 5.6380 -1.5745 0.2052 O.3 1 noname -0.1878 6 C1 4.5092 0.0875 -1.0254 C.3 1 noname 0.1145 7 C2 4.5085 -1.3544 -0.6162 C.3 1 noname 0.1014 8 C3 3.9752 -0.0144 -2.4561 C.3 1 noname 0.1574 9 C4 4.3731 -2.0624 -1.9672 C.3 1 noname 0.1114 10 O5 3.3370 -1.2793 -2.5857 O.3 1 noname -0.3484 11 N1 3.3764 1.1557 -2.9920 N.3 1 noname 0.0256 12 C5 5.6730 -1.9043 -2.7585 C.3 1 noname 0.0914 13 C6 2.0696 1.4761 -3.0758 C.2 1 noname 0.1238 14 C7 4.0973 2.1771 -3.5123 C.2 1 noname -0.0362 15 O6 5.5474 -2.5608 -4.0113 O.3 1 noname -0.1456 16 N2 0.9348 0.7981 -2.7200 N.2 1 noname -0.2441 17 C8 2.0375 2.7636 -3.6406 C.2 1 noname 0.0254 18 N3 3.2810 3.1752 -3.9146 N.2 1 noname -0.2172 19 P1 6.8558 -2.4017 -4.8077 P 1 noname 0.0669 20 C9 -0.2882 1.3927 -2.9048 C.2 1 noname 0.0503 21 C10 0.7792 3.3750 -3.8197 C.2 1 noname 0.0729 22 O7 6.7284 -3.0674 -6.0782 O.2 1 noname -0.1856 23 O8 8.0186 -3.0268 -4.0149 O.3 1 noname -0.0280 24 O9 7.1377 -0.9053 -5.0383 O.3 1 noname -0.1575 25 N4 -0.3253 2.6572 -3.4411 N.2 1 noname -0.2575 26 N5 0.6683 4.6058 -4.3379 N.3 1 noname -0.1031 27 P2 9.3271 -2.8677 -4.8113 P 1 noname 0.0623 28 O10 10.4144 -3.4523 -4.0699 O.2 1 noname -0.1871 29 O11 9.6089 -1.3714 -5.0418 O.3 1 noname -0.1585 30 O12 9.1908 -3.5797 -6.1700 O.3 1 noname -0.1585 31 H1 5.4244 0.6787 -0.9939 H 1 noname 0.0657 32 H2 3.7665 -1.7378 0.0842 H 1 noname 0.0640 33 H3 4.7126 -0.0219 -3.2588 H 1 noname 0.0852 34 H4 4.1167 -3.1212 -1.9296 H 1 noname 0.0656 35 H5 5.7978 -0.8476 -2.9951 H 1 noname 0.0605 36 H6 6.4592 -2.4403 -2.2268 H 1 noname 0.0605 37 H7 5.1839 2.1936 -3.5957 H 1 noname 0.1016 38 H8 -1.2072 0.8736 -2.6325 H 1 noname 0.1062 39 H9 7.2213 -0.4612 -4.1913 H 1 noname 0.2283 40 H10 1.4976 5.1481 -4.5332 H 1 noname 0.1258 41 H11 -0.2447 4.9911 -4.5332 H 1 noname 0.1258 42 H12 9.6926 -0.9273 -4.1948 H 1 noname 0.2283 43 H13 9.2043 -4.5302 -6.0359 H 1 noname 0.2283 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 7 5 1 7 6 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 8 11 1 12 9 12 1 13 9 10 1 14 11 13 1 15 11 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 2 20 19 15 1 21 16 20 1 22 17 21 2 23 17 18 1 24 19 22 2 25 19 23 1 26 19 24 1 27 20 25 2 28 21 26 1 29 21 25 1 30 23 27 1 31 27 28 2 32 27 29 1 33 27 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 9 34 1 38 12 35 1 39 12 36 1 40 14 37 1 41 20 38 1 42 24 39 1 43 26 40 1 44 26 41 1 45 29 42 1 46 30 43 1 @SUBSTRUCTURE 1 noname 1