@MOLECULE DB04137 48 50 1 SMALL USER_CHARGES @ATOM 1 P1 9.0481 0.1198 2.6202 P 1 noname 0.1090 2 O1 8.3377 -0.4299 3.8043 O.2 1 noname -0.1763 3 O2 8.2846 1.4702 2.2191 O.3 1 noname -0.0201 4 O3 9.1205 -1.0972 1.5740 O.3 1 noname -0.0210 5 O4 10.4907 0.4626 3.1566 O.3 1 noname -0.1517 6 P2 8.9797 2.5415 1.2424 P 1 noname 0.0686 7 P3 9.1377 -0.9039 0.0460 P 1 noname 0.0637 8 O5 8.2745 3.8316 1.3106 O.2 1 noname -0.1855 9 O6 8.8831 1.9280 -0.2137 O.3 1 noname -0.1455 10 O7 10.4777 2.7855 1.7037 O.3 1 noname -0.1575 11 O8 9.2065 -2.1892 -0.5996 O.2 1 noname -0.1869 12 O9 7.8536 -0.1765 -0.3939 O.3 1 noname -0.1584 13 O10 10.3655 -0.0635 -0.3514 O.3 1 noname -0.1584 14 C1 9.9013 2.3446 -1.1062 C.3 1 noname 0.0915 15 C2 9.8650 1.4323 -2.3344 C.3 1 noname 0.1130 16 O11 8.5448 1.0714 -2.7536 O.3 1 noname -0.3483 17 C3 10.5500 2.1358 -3.4987 C.3 1 noname 0.1127 18 C4 8.6940 0.7367 -4.1383 C.3 1 noname 0.1590 19 O12 11.8623 1.5921 -3.6565 O.3 1 noname -0.3873 20 C5 9.6039 1.8583 -4.6681 C.3 1 noname 0.1258 21 N1 7.4164 0.5407 -4.7761 N.3 1 noname 0.0264 22 O13 10.2884 1.4794 -5.8499 O.3 1 noname -0.3857 23 C6 6.5378 -0.4083 -4.4078 C.2 1 noname 0.0402 24 C7 6.8516 1.2237 -5.8056 C.2 1 noname -0.0199 25 N2 6.5835 -1.3703 -3.4520 N.2 1 noname -0.2033 26 C8 5.4183 -0.2537 -5.2129 C.2 1 noname 0.0955 27 N3 5.6242 0.7424 -6.0773 N.2 1 noname -0.1979 28 C9 5.5078 -2.1870 -3.2718 C.2 1 noname -0.0771 29 C10 4.3136 -1.0922 -5.0076 C.2 1 noname 0.0884 30 N4 4.3889 -2.0404 -4.0386 N.3 1 noname 0.0507 31 N5 5.5396 -3.1384 -2.3339 N.3 1 noname -0.1233 32 O14 3.2784 -0.9606 -5.6991 O.2 1 noname -0.2752 33 H1 10.4839 0.4610 4.1166 H 1 noname 0.2283 34 H2 10.5201 2.7924 2.6627 H 1 noname 0.2283 35 H3 7.3618 0.1020 0.3821 H 1 noname 0.2283 36 H4 10.8134 0.2430 0.4405 H 1 noname 0.2283 37 H5 9.6257 3.3516 -1.4193 H 1 noname 0.0605 38 H6 10.8416 2.1752 -0.5814 H 1 noname 0.0605 39 H7 10.3199 0.4791 -2.0647 H 1 noname 0.0657 40 H8 10.7720 3.1969 -3.3853 H 1 noname 0.0657 41 H9 9.1024 -0.2592 -4.3098 H 1 noname 0.0853 42 H10 12.2485 1.4321 -2.7923 H 1 noname 0.2106 43 H11 9.0840 2.7407 -5.0413 H 1 noname 0.0674 44 H12 10.3216 0.5217 -5.9073 H 1 noname 0.2107 45 H13 7.3209 2.0482 -6.3423 H 1 noname 0.1016 46 H14 3.5973 -2.6485 -3.8852 H 1 noname 0.1400 47 H15 4.6775 -3.5271 -1.9794 H 1 noname 0.1268 48 H16 6.4258 -3.4687 -1.9794 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 20 22 1 23 21 23 1 24 21 24 1 25 23 25 1 26 23 26 2 27 24 27 2 28 25 28 2 29 26 29 1 30 26 27 1 31 28 30 1 32 28 31 1 33 29 32 2 34 29 30 1 35 5 33 1 36 10 34 1 37 12 35 1 38 13 36 1 39 14 37 1 40 14 38 1 41 15 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 22 44 1 47 24 45 1 48 30 46 1 49 31 47 1 50 31 48 1 @SUBSTRUCTURE 1 noname 1