@MOLECULE DB02694 56 58 1 SMALL USER_CHARGES @ATOM 1 P1 7.0734 0.6505 0.6987 P 1 noname 0.0506 2 O1 7.7963 1.3069 1.7985 O.2 1 noname -0.1892 3 O2 6.6302 1.7968 -0.3390 O.3 1 noname -0.0484 4 O3 5.7469 -0.0202 1.2653 O.3 1 noname -0.1478 5 O4 8.0206 -0.4254 0.0191 O.3 1 noname -0.1598 6 C1 6.0752 3.0434 -0.1301 C.2 1 noname 0.2066 7 C2 5.1545 -0.7491 0.1995 C.3 1 noname 0.0915 8 O5 5.7772 3.6974 -1.1485 O.2 1 noname -0.2321 9 C3 5.8969 3.7694 1.1444 C.3 1 noname 0.1475 10 C4 3.9185 -1.5239 0.6448 C.3 1 noname 0.1130 11 O6 5.8101 3.0011 2.3554 O.3 1 noname -0.3819 12 C5 4.6824 4.6940 1.0390 C.3 1 noname 0.0235 13 O7 2.9156 -0.6073 1.0680 O.3 1 noname -0.3483 14 C6 3.3475 -2.3473 -0.5166 C.3 1 noname 0.1127 15 C7 4.4978 5.4458 2.3587 C.3 1 noname 0.0513 16 C8 3.4320 3.8623 0.7466 C.3 1 noname -0.0547 17 C9 4.9031 5.6987 -0.0937 C.3 1 noname -0.0547 18 C10 1.7259 -1.3828 0.9673 C.3 1 noname 0.1590 19 O8 3.6720 -3.7220 -0.3279 O.3 1 noname -0.3873 20 C11 1.8497 -2.0731 -0.4058 C.3 1 noname 0.1258 21 O9 5.6583 6.2178 2.6301 O.3 1 noname -0.3956 22 N1 0.5828 -0.5543 1.2318 N.3 1 noname 0.0257 23 O10 1.0309 -3.2351 -0.4609 O.3 1 noname -0.3857 24 C12 0.3860 0.1111 2.3842 C.2 1 noname 0.1238 25 C13 -0.4730 -0.2716 0.4237 C.2 1 noname -0.0362 26 N2 1.1221 0.1796 3.5343 N.2 1 noname -0.2441 27 C14 -0.7966 0.8253 2.2295 C.2 1 noname 0.0254 28 N3 -1.3259 0.5751 1.0281 N.2 1 noname -0.2172 29 C15 0.7279 0.9703 4.5773 C.2 1 noname 0.0503 30 C16 -1.1940 1.6467 3.2993 C.2 1 noname 0.0729 31 N4 -0.4244 1.6920 4.4305 N.2 1 noname -0.2575 32 N5 -2.3091 2.3804 3.1995 N.3 1 noname -0.1031 33 H1 8.4679 -0.9334 0.6998 H 1 noname 0.2283 34 H2 4.8264 0.0106 -0.5099 H 1 noname 0.0605 35 H3 5.9097 -1.4785 -0.0935 H 1 noname 0.0605 36 H4 6.8602 4.2583 1.2893 H 1 noname 0.0717 37 H5 4.1630 -2.1522 1.5012 H 1 noname 0.0657 38 H6 5.8254 2.0651 2.1423 H 1 noname 0.2112 39 H7 3.7566 -2.1590 -1.5092 H 1 noname 0.0657 40 H8 3.6924 6.1683 2.2259 H 1 noname 0.0570 41 H9 4.4434 4.7105 3.1614 H 1 noname 0.0570 42 H10 2.9715 3.5560 1.6858 H 1 noname 0.0238 43 H11 2.7239 4.4602 0.1728 H 1 noname 0.0238 44 H12 3.7097 2.9781 0.1728 H 1 noname 0.0238 45 H13 5.0845 5.1621 -1.0250 H 1 noname 0.0238 46 H14 4.0174 6.3248 -0.2017 H 1 noname 0.0238 47 H15 5.7645 6.3248 0.1387 H 1 noname 0.0238 48 H16 1.5903 -2.1093 1.7685 H 1 noname 0.0853 49 H17 3.7173 -3.9140 0.6116 H 1 noname 0.2106 50 H18 1.4527 -1.5394 -1.2693 H 1 noname 0.0674 51 H19 5.7758 6.2959 3.5797 H 1 noname 0.2100 52 H20 0.8265 -3.5252 0.4311 H 1 noname 0.2107 53 H21 -0.6172 -0.6724 -0.5797 H 1 noname 0.1016 54 H22 1.3128 1.0237 5.4955 H 1 noname 0.1062 55 H23 -2.2491 3.3880 3.1619 H 1 noname 0.1258 56 H24 -3.2106 1.9265 3.1619 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 10 7 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 12 15 1 15 12 16 1 16 12 17 1 17 13 18 1 18 14 19 1 19 14 20 1 20 15 21 1 21 18 22 1 22 18 20 1 23 20 23 1 24 22 24 1 25 22 25 1 26 24 26 2 27 24 27 1 28 25 28 2 29 26 29 1 30 27 30 2 31 27 28 1 32 29 31 2 33 30 32 1 34 30 31 1 35 5 33 1 36 7 34 1 37 7 35 1 38 9 36 1 39 10 37 1 40 11 38 1 41 14 39 1 42 15 40 1 43 15 41 1 44 16 42 1 45 16 43 1 46 16 44 1 47 17 45 1 48 17 46 1 49 17 47 1 50 18 48 1 51 19 49 1 52 20 50 1 53 21 51 1 54 23 52 1 55 25 53 1 56 29 54 1 57 32 55 1 58 32 56 1 @SUBSTRUCTURE 1 noname 1