@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440168 38 40 1 SMALL USER_CHARGES @ATOM 1 S1 14.0458 -4.1545 0.2705 S.3 1 noname -0.1811 2 C1 14.7467 -5.6904 -0.1313 C.2 1 noname 0.0857 3 C2 15.4917 -3.4275 -0.3343 C.2 1 noname 0.0472 4 N1 15.9776 -5.6133 -0.6713 N.2 1 noname -0.2131 5 C3 14.0757 -6.9103 0.0936 C.2 1 noname -0.0141 6 C4 16.4166 -4.3544 -0.7932 C.2 1 noname 0.0425 7 C5 14.6546 -8.1432 -0.2812 C.2 1 noname 0.0045 8 C6 12.7997 -6.9173 0.6997 C.2 1 noname -0.0358 9 C7 17.7235 -4.0044 -1.3531 C.3 1 noname 0.0444 10 C8 13.9786 -9.3551 -0.0532 C.2 1 noname 0.0106 11 C9 12.1206 -8.1272 0.9257 C.2 1 noname -0.0409 12 S2 18.6905 -3.0964 -0.1311 S.3 1 noname -0.0320 13 O1 14.5445 -10.5310 -0.4271 O.3 1 noname -0.2765 14 C10 12.7086 -9.3451 0.5478 C.2 1 noname -0.0150 15 C11 20.1834 -2.7563 -0.9430 C.2 1 noname 0.0777 16 C12 15.3615 -11.2099 0.5278 C.3 1 noname 0.0423 17 N2 21.1423 -2.0393 -0.3110 N.2 1 noname -0.2615 18 N3 20.4113 -3.1962 -2.2040 N.2 1 noname -0.2615 19 C13 22.3222 -1.7523 -0.9080 C.2 1 noname 0.0379 20 C14 21.5733 -2.9372 -2.8469 C.2 1 noname 0.0379 21 N4 23.2371 -1.0402 -0.2370 N.3 1 noname -0.1151 22 C15 22.5802 -2.1972 -2.2109 C.2 1 noname -0.0235 23 N5 21.7472 -3.3981 -4.0918 N.3 1 noname -0.1151 24 H1 15.6497 -2.4195 -0.3482 H 1 noname 0.0759 25 H2 15.5755 -8.1682 -0.7231 H 1 noname 0.0657 26 H3 12.3526 -6.0443 0.9837 H 1 noname 0.0630 27 H4 17.5855 -3.3863 -2.2401 H 1 noname 0.0451 28 H5 18.2585 -4.9133 -1.6311 H 1 noname 0.0451 29 H6 11.1997 -8.1202 1.3638 H 1 noname 0.0623 30 H7 12.2136 -10.2220 0.7108 H 1 noname 0.0650 31 H8 15.7404 -12.1269 0.0779 H 1 noname 0.0535 32 H9 16.2064 -10.5839 0.8189 H 1 noname 0.0535 33 H10 14.7775 -11.4669 1.4139 H 1 noname 0.0535 34 H11 24.0880 -0.8262 -0.6489 H 1 noname 0.1257 35 H12 23.0451 -0.7392 0.6649 H 1 noname 0.1257 36 H13 23.4641 -1.9911 -2.6778 H 1 noname 0.0689 37 H14 21.0422 -3.9111 -4.5167 H 1 noname 0.1257 38 H15 22.5731 -3.2221 -4.5667 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 24 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 25 1 13 8 11 2 14 8 26 1 15 9 12 1 16 9 27 1 17 9 28 1 18 10 13 1 19 10 14 2 20 11 14 1 21 11 29 1 22 12 15 1 23 13 16 1 24 14 30 1 25 15 17 2 26 15 18 1 27 16 31 1 28 16 32 1 29 16 33 1 30 17 19 1 31 18 20 2 32 19 21 1 33 19 22 2 34 20 23 1 35 20 22 1 36 21 34 1 37 21 35 1 38 22 36 1 39 23 37 1 40 23 38 1 @SUBSTRUCTURE 1 noname 1