@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3641 49 52 1 SMALL USER_CHARGES @ATOM 1 Br1 5.1189 3.2634 -2.9102 Br 1 noname -0.0507 2 C1 3.2578 3.2825 -2.9651 C.2 1 noname -0.0249 3 C2 2.5138 3.1265 -1.7801 C.2 1 noname -0.0324 4 C3 2.5888 3.4555 -4.1911 C.2 1 noname -0.0570 5 C4 1.1017 3.1276 -1.8130 C.2 1 noname -0.0232 6 C5 1.1847 3.4766 -4.2290 C.2 1 noname -0.0547 7 N1 0.3327 3.0076 -0.6999 N.3 1 noname 0.0062 8 C6 0.4457 3.3186 -3.0439 C.2 1 noname -0.0552 9 C7 0.5186 2.1407 0.3350 C.2 1 noname 0.0483 10 N2 1.5516 1.2578 0.3270 N.2 1 noname -0.2298 11 C8 -0.3743 2.1378 1.4290 C.2 1 noname -0.0022 12 C9 1.7685 0.3729 1.3261 C.2 1 noname 0.0521 13 C10 -0.1254 1.1958 2.4681 C.2 1 noname 0.0559 14 C11 -1.4813 3.0148 1.5271 C.2 1 noname 0.0014 15 N3 0.9285 0.3519 2.3841 N.2 1 noname -0.2400 16 C12 -0.9714 1.1229 3.5941 C.2 1 noname 0.0078 17 C13 -2.3104 2.9259 2.6562 C.2 1 noname -0.0208 18 C14 -2.0635 2.0000 3.6662 C.2 1 noname -0.0654 19 C15 -3.4534 3.6329 3.0152 C.2 1 noname -0.0255 20 N4 -3.0095 2.1290 4.6083 N.3 1 noname -0.0721 21 C16 -3.8605 3.1040 4.2393 C.2 1 noname -0.1016 22 C17 -4.1055 4.7120 2.2563 C.3 1 noname 0.0256 23 N5 -4.4535 4.2810 0.8824 N.3 1 noname -0.2927 24 C18 -5.5916 3.3301 0.8774 C.3 1 noname 0.0851 25 C19 -4.7696 5.4681 0.0644 C.3 1 noname -0.0124 26 C20 -5.7246 2.6912 -0.4024 C.2 1 noname 0.1464 27 O1 -6.7617 2.8223 -1.0363 O.2 1 noname -0.2492 28 O2 -4.7037 1.9752 -0.8694 O.3 1 noname -0.2055 29 C21 -4.8047 1.3583 -2.1533 C.3 1 noname 0.0454 30 H1 2.9977 3.0176 -0.8870 H 1 noname 0.0651 31 H2 3.1157 3.5706 -5.0580 H 1 noname 0.0634 32 H3 0.7017 3.6097 -5.1169 H 1 noname 0.0623 33 H4 -0.4563 3.5687 -0.6609 H 1 noname 0.1357 34 H5 -0.5742 3.3377 -3.0819 H 1 noname 0.0639 35 H6 2.5574 -0.2720 1.2801 H 1 noname 0.1062 36 H7 -1.6854 3.6989 0.7961 H 1 noname 0.0637 37 H8 -0.7975 0.4480 4.3392 H 1 noname 0.0665 38 H9 -3.0726 1.6031 5.4203 H 1 noname 0.1522 39 H10 -4.6755 3.4081 4.7723 H 1 noname 0.0792 40 H11 -5.0035 5.0510 2.7773 H 1 noname 0.0481 41 H12 -3.4025 5.5440 2.2053 H 1 noname 0.0481 42 H13 -5.4266 2.5422 1.6125 H 1 noname 0.0538 43 H14 -6.5156 3.8522 1.1345 H 1 noname 0.0538 44 H15 -4.9897 5.1712 -0.9614 H 1 noname 0.0394 45 H16 -5.6316 5.9951 0.4755 H 1 noname 0.0394 46 H17 -3.9136 6.1431 0.0484 H 1 noname 0.0394 47 H18 -3.8798 0.8224 -2.3653 H 1 noname 0.0536 48 H19 -5.6368 0.6523 -2.1633 H 1 noname 0.0536 49 H20 -4.9628 2.1173 -2.9203 H 1 noname 0.0536 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 32 1 12 7 9 1 13 7 33 1 14 8 34 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 35 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 36 1 26 16 18 1 27 16 37 1 28 17 19 1 29 17 18 2 30 18 20 1 31 19 21 2 32 19 22 1 33 20 21 1 34 20 38 1 35 21 39 1 36 22 23 1 37 22 40 1 38 22 41 1 39 23 24 1 40 23 25 1 41 24 26 1 42 24 42 1 43 24 43 1 44 25 44 1 45 25 45 1 46 25 46 1 47 26 27 2 48 26 28 1 49 28 29 1 50 29 47 1 51 29 48 1 52 29 49 1 @SUBSTRUCTURE 1 noname 1