@MOLECULE DB02181 47 49 1 SMALL USER_CHARGES @ATOM 1 P1 6.2463 1.5029 4.9095 P 1 noname 0.1090 2 O1 4.8185 1.3234 5.2151 O.2 1 noname -0.1763 3 O2 6.3211 2.5009 3.6482 O.3 1 noname -0.0201 4 O3 6.8513 0.0211 4.7926 O.3 1 noname -0.0210 5 O4 6.8376 2.2276 6.1869 O.3 1 noname -0.1517 6 P2 7.6974 3.2404 3.2649 P 1 noname 0.0686 7 P3 8.0403 -0.3578 3.8918 P 1 noname 0.0637 8 O5 7.4459 4.3399 2.3284 O.2 1 noname -0.1855 9 O6 8.6045 2.1144 2.6004 O.3 1 noname -0.1455 10 O7 8.3513 3.8610 4.5770 O.3 1 noname -0.1575 11 O8 8.3183 -1.7639 4.0301 O.2 1 noname -0.1869 12 O9 7.6927 -0.0452 2.4244 O.3 1 noname -0.1584 13 O10 9.2802 0.4542 4.3098 O.3 1 noname -0.1584 14 C1 10.0011 2.3651 2.7020 C.3 1 noname 0.0914 15 C2 10.7297 1.0720 2.3110 C.3 1 noname 0.1103 16 O11 10.1363 0.3789 1.2089 O.3 1 noname -0.3512 17 C3 12.1643 1.4004 1.9332 C.3 1 noname 0.0867 18 C4 11.2119 -0.3876 0.6544 C.3 1 noname 0.1330 19 O12 13.0493 0.9863 2.9705 O.3 1 noname -0.3900 20 C5 12.3921 0.6034 0.6516 C.3 1 noname 0.0195 21 N1 10.8348 -0.9979 -0.6004 N.3 1 noname 0.0254 22 C6 9.8191 -1.8719 -0.7353 C.2 1 noname 0.0396 23 C7 11.3665 -0.8287 -1.8343 C.2 1 noname -0.0205 24 N2 8.9488 -2.4097 0.1610 N.2 1 noname -0.2035 25 C8 9.7321 -2.1880 -2.0813 C.2 1 noname 0.0953 26 N3 10.6979 -1.5502 -2.7542 N.2 1 noname -0.1980 27 C9 7.9791 -3.2565 -0.2757 C.2 1 noname -0.0771 28 C10 8.7223 -3.0496 -2.5202 C.2 1 noname 0.0884 29 N4 7.8654 -3.5665 -1.5986 N.3 1 noname 0.0507 30 N5 7.1166 -3.7941 0.5966 N.3 1 noname -0.1233 31 O13 8.6043 -3.3326 -3.7350 O.2 1 noname -0.2752 32 H1 7.1312 1.5694 6.8211 H 1 noname 0.2283 33 H2 8.6401 3.1523 5.1566 H 1 noname 0.2283 34 H3 7.5781 -0.8664 1.9408 H 1 noname 0.2283 35 H4 9.3323 0.4883 5.2678 H 1 noname 0.2283 36 H5 10.2240 3.1260 1.9541 H 1 noname 0.0605 37 H6 10.1937 2.5641 3.7562 H 1 noname 0.0605 38 H7 10.6441 0.3670 3.1380 H 1 noname 0.0656 39 H8 12.3866 2.4635 1.8409 H 1 noname 0.0630 40 H9 11.4283 -1.2986 1.2125 H 1 noname 0.0824 41 H10 13.0774 0.0273 3.0033 H 1 noname 0.2105 42 H11 12.2693 1.2807 -0.1936 H 1 noname 0.0338 43 H12 13.3161 0.0367 0.7661 H 1 noname 0.0338 44 H13 12.2232 -0.1931 -2.0585 H 1 noname 0.1016 45 H14 7.1321 -4.1913 -1.9019 H 1 noname 0.1400 46 H15 6.3287 -3.2546 0.9255 H 1 noname 0.1268 47 H16 7.2541 -4.7391 0.9255 H 1 noname 0.1268 @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 21 22 1 23 21 23 1 24 22 24 1 25 22 25 2 26 23 26 2 27 24 27 2 28 25 28 1 29 25 26 1 30 27 29 1 31 27 30 1 32 28 31 2 33 28 29 1 34 5 32 1 35 10 33 1 36 12 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 15 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 20 43 1 46 23 44 1 47 29 45 1 48 30 46 1 49 30 47 1 @SUBSTRUCTURE 1 noname 1