@MOLECULE DB03222 46 48 1 SMALL USER_CHARGES @ATOM 1 P1 6.2463 1.5029 4.9096 P 1 noname 0.1090 2 O1 4.8210 1.3244 5.2146 O.2 1 noname -0.1763 3 O2 6.3215 2.5012 3.6472 O.3 1 noname -0.0201 4 O3 6.8513 0.0213 4.7929 O.3 1 noname -0.0210 5 O4 6.8397 2.2280 6.1858 O.3 1 noname -0.1517 6 P2 7.6952 3.2423 3.2636 P 1 noname 0.0686 7 P3 8.0409 -0.3579 3.8916 P 1 noname 0.0637 8 O5 7.4430 4.3415 2.3271 O.2 1 noname -0.1855 9 O6 8.6045 2.1171 2.5971 O.3 1 noname -0.1455 10 O7 8.3515 3.8634 4.5754 O.3 1 noname -0.1575 11 O8 8.3189 -1.7640 4.0301 O.2 1 noname -0.1869 12 O9 7.6933 -0.0455 2.4243 O.3 1 noname -0.1584 13 O10 9.2808 0.4541 4.3096 O.3 1 noname -0.1584 14 C1 9.9991 2.3689 2.6983 C.3 1 noname 0.0914 15 C2 10.7307 1.0746 2.3069 C.3 1 noname 0.1103 16 O11 10.1352 0.3820 1.2054 O.3 1 noname -0.3512 17 C3 12.1636 1.4043 1.9289 C.3 1 noname 0.0867 18 C4 11.2097 -0.3860 0.6490 C.3 1 noname 0.1330 19 O12 13.0496 0.9906 2.9653 O.3 1 noname -0.3900 20 C5 12.3902 0.6059 0.6489 C.3 1 noname 0.0195 21 N1 10.8319 -0.9965 -0.6075 N.3 1 noname 0.0247 22 C6 9.8208 -1.8692 -0.7515 C.2 1 noname 0.1237 23 C7 11.3732 -0.8188 -1.8407 C.2 1 noname -0.0368 24 N2 8.9430 -2.4123 0.1505 N.2 1 noname -0.2443 25 C8 9.7473 -2.1761 -2.1049 C.2 1 noname 0.0252 26 N3 10.7163 -1.5332 -2.7723 N.2 1 noname -0.2174 27 C9 7.9582 -3.2644 -0.2511 C.2 1 noname 0.0503 28 C10 8.7273 -3.0428 -2.5198 C.2 1 noname 0.0729 29 N4 7.8680 -3.5600 -1.5857 N.2 1 noname -0.2576 30 N5 8.5899 -3.3536 -3.8170 N.3 1 noname -0.1031 31 H1 7.1344 1.5700 6.8197 H 1 noname 0.2283 32 H2 8.6412 3.1547 5.1545 H 1 noname 0.2283 33 H3 7.5788 -0.8668 1.9407 H 1 noname 0.2283 34 H4 9.3330 0.4883 5.2676 H 1 noname 0.2283 35 H5 10.2199 3.1305 1.9504 H 1 noname 0.0605 36 H6 10.1905 2.5688 3.7526 H 1 noname 0.0605 37 H7 10.6504 0.3677 3.1326 H 1 noname 0.0656 38 H8 12.3846 2.4677 1.8363 H 1 noname 0.0630 39 H9 11.4255 -1.2984 1.2049 H 1 noname 0.0824 40 H10 13.0778 0.0316 2.9983 H 1 noname 0.2105 41 H11 12.2685 1.2832 -0.1965 H 1 noname 0.0338 42 H12 13.3140 0.0391 0.7646 H 1 noname 0.0338 43 H13 12.2301 -0.1806 -2.0563 H 1 noname 0.1016 44 H14 7.2653 -3.6955 0.4715 H 1 noname 0.1062 45 H15 7.6683 -3.4706 -4.2134 H 1 noname 0.1258 46 H16 9.4080 -3.4706 -4.3977 H 1 noname 0.1258 @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 2 25 22 25 1 26 23 26 2 27 24 27 1 28 25 28 2 29 25 26 1 30 27 29 2 31 28 30 1 32 28 29 1 33 5 31 1 34 10 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 23 43 1 46 27 44 1 47 30 45 1 48 30 46 1 @SUBSTRUCTURE 1 noname 1