@MOLECULE DB07037 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 3.2483 -1.2879 0.0394 O.2 1 noname -0.1443 2 N1 2.0848 -1.2334 0.0611 N.2 1 noname -0.0167 3 O2 1.4041 -2.2923 0.1863 O.3 1 noname -0.1443 4 C1 1.4836 -0.0799 -0.0439 C.2 1 noname 0.0175 5 C2 0.0695 0.0227 -0.0214 C.2 1 noname 0.0549 6 C3 2.2191 1.1319 -0.1862 C.2 1 noname 0.0176 7 C4 -0.6015 1.2979 -0.1373 C.2 1 noname 0.0337 8 C5 -0.7010 -1.1540 0.1181 C.2 1 noname -0.0231 9 C6 1.5588 2.4025 -0.3019 C.2 1 noname -0.0264 10 N2 -1.9642 1.3445 -0.1102 N.2 1 noname -0.2217 11 C7 0.1368 2.5081 -0.2795 C.2 1 noname 0.0329 12 C8 -2.1142 -1.0645 0.1420 C.2 1 noname -0.0093 13 C9 -2.7247 0.2140 0.0243 C.2 1 noname -0.0107 14 N3 -0.4782 3.6937 -0.3874 N.3 1 noname -0.1282 15 C10 -0.6629 4.2460 0.8967 C.3 1 noname 0.0274 16 C11 -1.3651 5.5998 0.7734 C.3 1 noname 0.0791 17 O3 -1.5511 6.1560 2.0666 O.3 1 noname -0.3903 18 C12 -0.5064 6.5448 -0.0695 C.3 1 noname 0.0199 19 N4 -1.1773 7.8384 -0.1873 N.3 1 noname -0.3279 20 H1 3.3079 1.0860 -0.2070 H 1 noname 0.0647 21 H2 -0.2093 -2.1227 0.2066 H 1 noname 0.0631 22 H3 2.1525 3.3103 -0.4095 H 1 noname 0.0640 23 H4 -2.7210 -1.9636 0.2490 H 1 noname 0.0639 24 H5 -3.8084 0.3310 0.0376 H 1 noname 0.0839 25 H6 -0.7517 4.0964 -1.2724 H 1 noname 0.1282 26 H7 -1.3355 3.5601 1.4117 H 1 noname 0.0459 27 H8 0.3413 4.4182 1.2839 H 1 noname 0.0459 28 H9 -2.3662 5.4924 0.3557 H 1 noname 0.0627 29 H10 -1.6435 5.4486 2.7089 H 1 noname 0.2105 30 H11 0.4142 6.7333 0.4828 H 1 noname 0.0452 31 H12 -0.4623 6.1365 -1.0792 H 1 noname 0.0452 32 H13 -0.6326 8.6880 -0.2280 H 1 noname 0.1185 33 H14 -2.1855 7.8825 -0.2280 H 1 noname 0.1185 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 9 11 2 13 10 13 1 14 11 14 1 15 12 13 2 16 14 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 18 19 1 21 6 20 1 22 8 21 1 23 9 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 17 29 1 31 18 30 1 32 18 31 1 33 19 32 1 34 19 33 1 @SUBSTRUCTURE 1 noname 1