@MOLECULE DB02596 49 51 1 SMALL USER_CHARGES @ATOM 1 P1 9.7773 0.6562 4.4183 P 1 noname 0.0523 2 O1 9.8915 0.7459 5.8510 O.2 1 noname -0.1889 3 O2 8.5470 -0.1952 4.0537 O.3 1 noname -0.0398 4 O3 11.0454 -0.0011 3.8425 O.3 1 noname -0.1596 5 O4 9.6175 2.0690 3.8267 O.3 1 noname -0.1596 6 P2 8.4249 -0.2911 2.5216 P 1 noname 0.0746 7 O5 9.6106 -0.9057 1.9831 O.2 1 noname -0.2157 8 O6 8.2651 1.1217 1.9299 O.3 1 noname -0.1847 9 C1 7.1067 -1.2033 2.1309 C.3 1 noname 0.1625 10 P3 6.9758 -1.3061 0.4893 P 1 noname 0.0263 11 O7 5.8254 -2.1022 0.1484 O.2 1 noname -0.2254 12 O8 8.2439 -1.9634 -0.0866 O.3 1 noname -0.1785 13 O9 6.8160 0.1067 -0.1023 O.3 1 noname -0.1907 14 C2 8.1313 -2.0518 -1.4993 C.3 1 noname 0.0893 15 C3 9.3911 -2.7048 -2.0715 C.3 1 noname 0.1129 16 O10 9.5371 -3.9955 -1.5310 O.3 1 noname -0.3483 17 C4 9.2396 -2.8654 -3.5857 C.3 1 noname 0.1127 18 C5 10.3411 -4.6469 -2.4995 C.3 1 noname 0.1590 19 O11 10.1153 -1.9643 -4.2472 O.3 1 noname -0.3873 20 C6 9.6957 -4.2989 -3.8427 C.3 1 noname 0.1258 21 N1 10.5092 -6.0279 -2.1689 N.3 1 noname 0.0257 22 O12 10.6866 -4.3052 -4.8598 O.3 1 noname -0.3857 23 C7 11.0278 -6.4755 -1.0032 C.2 1 noname 0.1238 24 C8 10.1656 -7.1333 -2.8970 C.2 1 noname -0.0362 25 N2 11.5389 -5.8152 0.0801 N.2 1 noname -0.2441 26 C9 10.9303 -7.8736 -1.0600 C.2 1 noname 0.0254 27 N3 10.4197 -8.2669 -2.2214 N.2 1 noname -0.2172 28 C10 11.9528 -6.5434 1.1697 C.2 1 noname 0.0503 29 C11 11.3499 -8.6133 0.0624 C.2 1 noname 0.0729 30 N4 11.8374 -7.9120 1.1266 N.2 1 noname -0.2575 31 N5 11.2737 -9.9509 0.0845 N.3 1 noname -0.1031 32 H1 11.6094 -0.2934 4.5622 H 1 noname 0.2283 33 H2 9.5452 2.7081 4.5394 H 1 noname 0.2283 34 H3 8.1928 1.7608 2.6426 H 1 noname 0.2260 35 H4 7.3030 -2.2119 2.4947 H 1 noname 0.0573 36 H5 6.2311 -0.6579 2.4828 H 1 noname 0.0573 37 H6 6.7437 0.7458 0.6104 H 1 noname 0.2259 38 H7 7.2909 -2.7213 -1.6827 H 1 noname 0.0604 39 H8 8.0946 -1.0215 -1.8532 H 1 noname 0.0604 40 H9 10.2815 -2.1431 -1.7889 H 1 noname 0.0657 41 H10 8.2545 -2.6185 -3.9813 H 1 noname 0.0657 42 H11 11.3853 -4.3361 -2.4637 H 1 noname 0.0853 43 H12 10.6065 -1.4589 -3.5954 H 1 noname 0.2106 44 H13 8.9399 -4.9898 -4.2161 H 1 noname 0.0674 45 H14 10.9071 -5.2117 -5.0861 H 1 noname 0.2107 46 H15 9.7387 -7.1131 -3.8997 H 1 noname 0.1016 47 H16 12.3636 -6.0466 2.0487 H 1 noname 0.1062 48 H17 10.3717 -10.4052 0.0928 H 1 noname 0.1258 49 H18 12.1182 -10.5048 0.0928 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 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 20 22 1 23 21 23 1 24 21 24 1 25 23 25 2 26 23 26 1 27 24 27 2 28 25 28 1 29 26 29 2 30 26 27 1 31 28 30 2 32 29 31 1 33 29 30 1 34 4 32 1 35 5 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 20 44 1 47 22 45 1 48 24 46 1 49 28 47 1 50 31 48 1 51 31 49 1 @SUBSTRUCTURE 1 noname 1