@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3969 41 42 1 SMALL USER_CHARGES @ATOM 1 S1 -6.1664 0.4459 -4.1080 S.2 1 noname -0.1162 2 C1 -5.6795 0.6590 -2.4621 C.2 1 noname 0.0685 3 N1 -5.3286 -0.3569 -1.6551 N.3 1 noname -0.1742 4 C2 -5.6005 1.9719 -1.7851 C.3 1 noname 0.0436 5 C3 -5.0026 0.1240 -0.4551 C.2 1 noname -0.0157 6 C4 -5.1416 1.5110 -0.4641 C.2 1 noname -0.0280 7 C5 -4.5826 2.9169 -2.4760 C.3 1 noname -0.0282 8 C6 -6.9805 2.6760 -1.7250 C.3 1 noname -0.0282 9 C7 -4.5767 -0.5608 0.6938 C.2 1 noname -0.0377 10 C8 -4.8566 2.2650 0.6888 C.2 1 noname -0.0469 11 C9 -3.1538 2.3460 -2.6139 C.3 1 noname 0.0349 12 C10 -8.1065 1.8471 -1.0670 C.3 1 noname 0.0349 13 C11 -4.2898 0.1881 1.8528 C.2 1 noname -0.0546 14 C12 -4.4287 1.5921 1.8498 C.2 1 noname -0.0629 15 C13 -2.2908 3.2900 -3.2668 C.2 1 noname 0.1390 16 C14 -9.3325 2.5941 -1.0350 C.2 1 noname 0.1390 17 O1 -1.3270 3.7390 -2.6648 O.2 1 noname -0.2545 18 O2 -2.5589 3.6450 -4.5217 O.3 1 noname -0.2096 19 O3 -10.3094 2.1752 -1.6379 O.2 1 noname -0.2545 20 O4 -9.3745 3.7241 -0.3319 O.3 1 noname -0.2096 21 C15 -1.7130 4.5850 -5.1846 C.3 1 noname 0.0453 22 C16 -10.5805 4.4881 -0.3009 C.3 1 noname 0.0453 23 H1 -5.3146 -1.2918 -1.9090 H 1 noname 0.1347 24 H2 -4.9576 3.1550 -3.4749 H 1 noname 0.0285 25 H3 -4.5297 3.8469 -1.9070 H 1 noname 0.0285 26 H4 -7.2885 2.9240 -2.7429 H 1 noname 0.0285 27 H5 -6.8685 3.6100 -1.1710 H 1 noname 0.0285 28 H6 -4.4787 -1.5757 0.6908 H 1 noname 0.0639 29 H7 -4.9577 3.2800 0.6829 H 1 noname 0.0626 30 H8 -2.7548 2.1170 -1.6249 H 1 noname 0.0373 31 H9 -3.1748 1.4321 -3.2058 H 1 noname 0.0373 32 H10 -7.8325 1.5941 -0.0430 H 1 noname 0.0373 33 H11 -8.2585 0.9252 -1.6309 H 1 noname 0.0373 34 H12 -3.9789 -0.2887 2.6987 H 1 noname 0.0623 35 H13 -4.2188 2.1242 2.6948 H 1 noname 0.0622 36 H14 -2.0840 4.7491 -6.1955 H 1 noname 0.0536 37 H15 -1.7140 5.5341 -4.6455 H 1 noname 0.0536 38 H16 -0.6941 4.1981 -5.2365 H 1 noname 0.0536 39 H17 -10.4275 5.3701 0.3210 H 1 noname 0.0536 40 H18 -10.8485 4.8041 -1.3098 H 1 noname 0.0536 41 H19 -11.3905 3.8912 0.1200 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 6 2 11 6 10 1 12 7 11 1 13 7 24 1 14 7 25 1 15 8 12 1 16 8 26 1 17 8 27 1 18 9 13 2 19 9 28 1 20 10 14 2 21 10 29 1 22 11 15 1 23 11 30 1 24 11 31 1 25 12 16 1 26 12 32 1 27 12 33 1 28 13 14 1 29 13 34 1 30 14 35 1 31 15 17 2 32 15 18 1 33 16 19 2 34 16 20 1 35 18 21 1 36 20 22 1 37 21 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 @SUBSTRUCTURE 1 noname 1