@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443192 39 42 1 SMALL USER_CHARGES @ATOM 1 S1 5.9293 -2.9616 0.8968 S.3 1 noname -0.1631 2 C1 5.5823 -1.2907 1.2279 C.2 1 noname 0.1099 3 C2 7.5542 -2.4546 0.5988 C.2 1 noname 0.0493 4 N1 6.6202 -0.4437 1.1179 N.2 1 noname -0.1933 5 N2 4.3673 -0.8157 1.5739 N.3 1 noname -0.0922 6 C3 7.7411 -1.0836 0.7639 C.2 1 noname 0.0275 7 C4 8.6231 -3.2845 0.2259 C.2 1 noname 0.0215 8 C5 3.2513 -1.5626 1.7180 C.2 1 noname 0.1408 9 C6 9.0030 -0.5036 0.5630 C.2 1 noname 0.0022 10 C7 9.8989 -2.7225 0.0200 C.2 1 noname 0.0166 11 O1 3.2293 -2.8024 1.5520 O.2 1 noname -0.2727 12 C8 2.0043 -0.8935 2.0850 C.3 1 noname 0.0406 13 C9 10.0809 -1.3295 0.1901 C.2 1 noname -0.0081 14 O2 10.8999 -3.5794 -0.3398 O.3 1 noname -0.2758 15 C10 0.8003 -1.0115 1.1391 C.3 1 noname -0.0043 16 C11 1.4803 0.3454 1.3531 C.3 1 noname -0.0339 17 C12 12.2457 -3.1454 -0.5517 C.3 1 noname 0.0423 18 C13 -0.5456 -1.2944 1.6501 C.2 1 noname -0.0532 19 C14 -1.6236 -0.4534 1.3142 C.2 1 noname -0.0561 20 C15 -0.7686 -2.4203 2.4661 C.2 1 noname -0.0561 21 C16 -2.9146 -0.7334 1.7952 C.2 1 noname -0.0603 22 C17 -2.0596 -2.6992 2.9482 C.2 1 noname -0.0603 23 C18 -3.1326 -1.8553 2.6132 C.2 1 noname -0.0615 24 H1 4.2903 0.1382 1.7280 H 1 noname 0.1394 25 H2 8.4750 -4.2864 0.1070 H 1 noname 0.0665 26 H3 9.1370 0.5003 0.6850 H 1 noname 0.0646 27 H4 1.8563 -1.0015 3.1590 H 1 noname 0.0404 28 H5 10.9988 -0.9105 0.0441 H 1 noname 0.0650 29 H6 0.9113 -1.5074 0.1732 H 1 noname 0.0360 30 H7 2.0542 0.7944 0.5422 H 1 noname 0.0281 31 H8 0.9843 1.1344 1.9181 H 1 noname 0.0281 32 H9 12.6497 -2.7044 0.3602 H 1 noname 0.0535 33 H10 12.2857 -2.4144 -1.3616 H 1 noname 0.0535 34 H11 12.8547 -4.0073 -0.8257 H 1 noname 0.0535 35 H12 -1.4716 0.3605 0.7183 H 1 noname 0.0625 36 H13 0.0072 -3.0372 2.7092 H 1 noname 0.0625 37 H14 -3.6936 -0.1213 1.5503 H 1 noname 0.0622 38 H15 -2.2176 -3.5151 3.5402 H 1 noname 0.0622 39 H16 -4.0697 -2.0582 2.9623 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 24 1 10 6 9 1 11 7 10 2 12 7 25 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 26 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 27 1 22 13 28 1 23 14 17 1 24 15 18 1 25 15 16 1 26 15 29 1 27 16 30 1 28 16 31 1 29 17 32 1 30 17 33 1 31 17 34 1 32 18 19 2 33 18 20 1 34 19 21 1 35 19 35 1 36 20 22 2 37 20 36 1 38 21 23 2 39 21 37 1 40 22 23 1 41 22 38 1 42 23 39 1 @SUBSTRUCTURE 1 noname 1