@MOLECULE DB04014 33 36 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3525 -3.9733 0.4530 O.2 1 noname -0.1447 2 N1 -0.2672 -3.8810 0.0395 N.2 1 noname -0.0147 3 O2 0.3432 -4.9103 -0.3703 O.3 1 noname -0.1447 4 C1 0.3186 -2.7155 -0.0011 C.2 1 noname 0.0404 5 C2 -0.4787 -1.5377 -0.1732 C.2 1 noname 0.0417 6 C3 1.7434 -2.6445 0.1276 C.2 1 noname 0.0300 7 C4 0.2165 -0.2903 -0.2150 C.2 1 noname -0.0011 8 C5 2.4339 -1.3979 0.0657 C.2 1 noname -0.0181 9 C6 1.6241 -0.2466 -0.1229 C.2 1 noname -0.0573 10 C7 -0.2103 1.0501 -0.2701 C.2 1 noname 0.0106 11 N2 2.0432 1.0176 -0.1752 N.3 1 noname -0.0547 12 C8 0.9583 1.8366 -0.2038 C.2 1 noname -0.0757 13 C9 -1.6096 1.5409 -0.2625 C.3 1 noname 0.0492 14 C10 1.0978 3.2424 -0.0000 C.2 1 noname -0.0105 15 C11 -1.8325 2.3542 1.0173 C.2 1 noname 0.1315 16 C12 0.0627 4.0323 0.6300 C.2 1 noname -0.0075 17 C13 2.3520 3.8528 -0.3513 C.2 1 noname -0.0388 18 O3 -2.4741 1.9368 2.0055 O.2 1 noname -0.2745 19 N3 -1.2234 3.6426 0.9509 N.3 1 noname -0.1348 20 C14 0.3194 5.3998 0.9617 C.2 1 noname -0.0316 21 C15 2.5797 5.2182 -0.0227 C.2 1 noname -0.0574 22 C16 1.5827 5.9778 0.6349 C.2 1 noname -0.0554 23 H1 -1.5634 -1.5882 -0.2680 H 1 noname 0.0654 24 H2 2.3155 -3.5603 0.2761 H 1 noname 0.0647 25 H3 3.5178 -1.3290 0.1572 H 1 noname 0.0643 26 H4 3.0115 1.3043 -0.1906 H 1 noname 0.1528 27 H5 -1.7010 2.2246 -1.1064 H 1 noname 0.0412 28 H6 -2.2457 0.6576 -0.2053 H 1 noname 0.0412 29 H7 3.1268 3.2830 -0.8643 H 1 noname 0.0630 30 H8 -1.8161 4.4295 1.1738 H 1 noname 0.1371 31 H9 -0.4432 5.9978 1.4606 H 1 noname 0.0639 32 H10 3.5296 5.6881 -0.2779 H 1 noname 0.0622 33 H11 1.7895 7.0167 0.8919 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 7 10 1 10 8 9 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 12 1 15 12 14 1 16 13 15 1 17 14 16 2 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 16 19 1 23 17 21 2 24 20 22 2 25 21 22 1 26 5 23 1 27 6 24 1 28 8 25 1 29 11 26 1 30 13 27 1 31 13 28 1 32 17 29 1 33 19 30 1 34 20 31 1 35 21 32 1 36 22 33 1 @SUBSTRUCTURE 1 noname 1