@MOLECULE DB03535 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3595 -3.3433 0.4300 O.2 1 noname -0.2508 2 C1 -2.6036 -2.2819 -0.1834 C.2 1 noname 0.0554 3 O2 -1.7856 -1.1226 -0.1115 O.3 1 noname -0.1962 4 N1 -3.7836 -2.0920 -1.0704 N.3 1 noname -0.0199 5 C2 -0.5798 -1.4851 0.5426 C.3 1 noname 0.0828 6 C3 -4.6941 -3.2529 -0.9244 C.3 1 noname 0.0932 7 C4 -4.5709 -0.8743 -0.7520 C.3 1 noname 0.0090 8 C5 0.1949 -0.2507 0.7099 C.2 1 noname -0.0434 9 C6 -5.2942 -3.7047 -2.2827 C.2 1 noname 0.0538 10 C7 -5.8264 -2.7875 -0.0088 C.3 1 noname -0.0273 11 C8 -5.9790 -1.3057 -0.3210 C.3 1 noname -0.0378 12 C9 1.0180 0.2142 -0.3670 C.2 1 noname -0.0497 13 C10 0.0557 0.4724 1.9359 C.2 1 noname -0.0497 14 O3 -6.5211 -3.5847 -2.4897 O.2 1 noname -0.2884 15 N2 -4.4125 -4.2842 -3.3483 N.3 1 noname -0.0572 16 C11 1.7223 1.4575 -0.2140 C.2 1 noname -0.0585 17 C12 0.7579 1.7173 2.0919 C.2 1 noname -0.0585 18 C13 -5.0895 -4.2351 -4.6372 C.3 1 noname 0.0727 19 C14 -3.0783 -3.7192 -3.6455 C.3 1 noname 0.0067 20 C15 1.5719 2.1797 1.0117 C.2 1 noname -0.0611 21 C16 -4.7084 -5.3700 -5.4193 C.2 1 noname 0.1352 22 C17 -4.5700 -2.9399 -5.3174 C.3 1 noname -0.0290 23 C18 -3.1464 -2.7151 -4.8014 C.3 1 noname -0.0380 24 O4 -5.5555 -6.1625 -5.7973 O.2 1 noname -0.2994 25 H1 -0.8545 -1.8454 1.5340 H 1 noname 0.0625 26 H2 -0.0326 -2.1342 -0.1409 H 1 noname 0.0625 27 H3 -4.1159 -4.0789 -0.5103 H 1 noname 0.0569 28 H4 -4.0901 -0.4129 0.1106 H 1 noname 0.0436 29 H5 -4.6685 -0.3176 -1.6840 H 1 noname 0.0436 30 H6 -6.7408 -3.2902 -0.3240 H 1 noname 0.0288 31 H7 -5.4829 -2.8771 1.0218 H 1 noname 0.0288 32 H8 -6.2204 -0.7916 0.6093 H 1 noname 0.0280 33 H9 -6.6399 -1.2124 -1.1827 H 1 noname 0.0280 34 H10 1.1068 -0.3667 -1.2851 H 1 noname 0.0626 35 H11 -0.5735 0.0823 2.7359 H 1 noname 0.0626 36 H12 2.3572 1.8446 -1.0110 H 1 noname 0.0622 37 H13 0.6749 2.2985 3.0103 H 1 noname 0.0622 38 H14 -6.1703 -4.3112 -4.5183 H 1 noname 0.0550 39 H15 -2.7877 -3.1619 -2.7549 H 1 noname 0.0436 40 H16 -2.4708 -4.5577 -3.9860 H 1 noname 0.0436 41 H17 2.1015 3.1253 1.1279 H 1 noname 0.0622 42 H18 -3.7076 -5.6491 -5.7486 H 1 noname 0.1059 43 H19 -4.4970 -3.1357 -6.3872 H 1 noname 0.0287 44 H20 -5.1778 -2.1107 -4.9553 H 1 noname 0.0287 45 H21 -3.0847 -1.7083 -4.3883 H 1 noname 0.0280 46 H22 -2.4459 -3.0308 -5.5746 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 21 24 2 26 22 23 1 27 5 25 1 28 5 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 10 30 1 33 10 31 1 34 11 32 1 35 11 33 1 36 12 34 1 37 13 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 @SUBSTRUCTURE 1 noname 1