@MOLECULE DB04275 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 5.3575 -3.9499 1.2975 O.2 1 noname -0.2980 2 C1 4.5683 -3.0045 1.5120 C.2 1 noname 0.0357 3 N1 3.8987 -2.4467 0.4942 N.3 1 noname -0.0813 4 C2 4.3762 -2.5081 2.8715 C.3 1 noname 0.0095 5 C3 3.0086 -1.3802 0.7361 C.3 1 noname 0.0068 6 C4 2.3801 -0.9310 -0.5845 C.3 1 noname -0.0129 7 C5 1.4584 0.1733 -0.3340 C.2 1 noname -0.0427 8 C6 0.0986 0.0879 -0.0418 C.2 1 noname -0.0258 9 C7 1.7537 1.5403 -0.3366 C.2 1 noname -0.1084 10 C8 -0.3776 1.3948 0.1523 C.2 1 noname -0.0958 11 C9 -0.7705 -1.0471 -0.0497 C.2 1 noname -0.0071 12 N2 0.6447 2.2500 -0.0299 N.3 1 noname -0.0776 13 C10 -1.7654 1.6710 0.3782 C.2 1 noname -0.0332 14 C11 -2.1623 -0.7806 0.1229 C.2 1 noname 0.0075 15 C12 -2.6485 0.5507 0.3387 C.2 1 noname -0.0174 16 O2 -3.0404 -1.8052 0.0819 O.3 1 noname -0.2852 17 H1 4.0605 -2.8199 -0.4303 H 1 noname 0.1309 18 H2 4.2795 -3.3510 3.5558 H 1 noname 0.0324 19 H3 5.2341 -1.9013 3.1614 H 1 noname 0.0324 20 H4 3.4716 -1.9013 2.9123 H 1 noname 0.0324 21 H5 2.2207 -1.7986 1.3624 H 1 noname 0.0436 22 H6 3.6288 -0.5663 1.1114 H 1 noname 0.0436 23 H7 3.1766 -0.5215 -1.2058 H 1 noname 0.0330 24 H8 1.7685 -1.7538 -0.9548 H 1 noname 0.0330 25 H9 2.7218 1.9936 -0.5499 H 1 noname 0.0792 26 H10 -0.3924 -2.0611 -0.1802 H 1 noname 0.0657 27 H11 0.5890 3.2553 0.0500 H 1 noname 0.1522 28 H12 -2.1302 2.6801 0.5700 H 1 noname 0.0643 29 H13 -3.7172 0.7154 0.4763 H 1 noname 0.0650 30 H14 -3.2664 -2.0689 0.9768 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 12 1 12 10 13 1 13 10 12 1 14 11 14 2 15 13 15 2 16 14 16 1 17 14 15 1 18 3 17 1 19 4 18 1 20 4 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 9 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 15 29 1 31 16 30 1 @SUBSTRUCTURE 1 noname 1