@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446181 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 5.5404 -6.2455 3.0754 O.2 1 noname -0.2922 2 C1 5.3214 -5.0234 2.9254 C.2 1 noname 0.0279 3 N1 4.4083 -4.4884 3.7474 N.3 1 noname -0.0838 4 C2 6.0483 -4.2704 1.9754 C.2 1 noname 0.0326 5 C3 7.1293 -4.7383 1.2335 C.2 1 noname 0.0009 6 C4 5.9253 -2.9283 1.6005 C.2 1 noname 0.0553 7 N2 7.6233 -3.7203 0.5015 N.3 1 noname -0.0133 8 N3 7.6103 -5.9933 1.2685 N.3 1 noname -0.1242 9 N4 6.9113 -2.6593 0.7285 N.2 1 noname -0.3378 10 C5 4.9682 -1.9552 1.9635 C.2 1 noname -0.0221 11 C6 8.7503 -3.7532 -0.3904 C.3 1 noname -0.0124 12 C7 5.3912 -0.6442 2.2716 C.2 1 noname -0.0141 13 C8 3.5871 -2.2422 1.9606 C.2 1 noname -0.0230 14 C9 10.0392 -4.1192 0.3725 C.3 1 noname -0.0421 15 C10 8.5152 -4.7642 -1.5324 C.3 1 noname -0.0421 16 C11 8.9752 -2.3712 -1.0413 C.3 1 noname -0.0421 17 C12 4.4571 0.3558 2.6136 C.2 1 noname -0.0315 18 C13 2.6461 -1.2561 2.3006 C.2 1 noname -0.0372 19 C14 3.0700 0.0448 2.6327 C.2 1 noname -0.0280 20 C15 4.8831 1.6599 2.9397 C.2 1 noname -0.0464 21 C16 2.1360 1.0429 2.9797 C.2 1 noname -0.0454 22 C17 3.9430 2.6459 3.2837 C.2 1 noname -0.0569 23 C18 2.5730 2.3380 3.3048 C.2 1 noname -0.0568 24 H1 4.2212 -3.5393 3.7265 H 1 noname 0.1274 25 H2 3.9503 -5.0584 4.3845 H 1 noname 0.1274 26 H3 7.1872 -6.6563 1.8386 H 1 noname 0.1256 27 H4 8.3762 -6.2373 0.7266 H 1 noname 0.1256 28 H5 6.3881 -0.4171 2.2546 H 1 noname 0.0636 29 H6 3.2541 -3.1732 1.7046 H 1 noname 0.0629 30 H7 9.9722 -5.1272 0.7796 H 1 noname 0.0253 31 H8 10.1922 -3.4152 1.1916 H 1 noname 0.0253 32 H9 10.8952 -4.0712 -0.3013 H 1 noname 0.0253 33 H10 7.5872 -4.5222 -2.0513 H 1 noname 0.0253 34 H11 8.4492 -5.7782 -1.1413 H 1 noname 0.0253 35 H12 9.3422 -4.7192 -2.2423 H 1 noname 0.0253 36 H13 8.0891 -2.0801 -1.6073 H 1 noname 0.0253 37 H14 9.1652 -1.6241 -0.2693 H 1 noname 0.0253 38 H15 9.8311 -2.4091 -1.7163 H 1 noname 0.0253 39 H16 1.6530 -1.4931 2.2996 H 1 noname 0.0629 40 H17 5.8761 1.8989 2.9287 H 1 noname 0.0629 41 H18 1.1369 0.8340 2.9968 H 1 noname 0.0629 42 H19 4.2570 3.5880 3.5198 H 1 noname 0.0622 43 H20 1.8939 3.0560 3.5568 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 24 1 5 3 25 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 26 1 15 8 27 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 15 1 20 11 16 1 21 12 17 1 22 12 28 1 23 13 18 2 24 13 29 1 25 14 30 1 26 14 31 1 27 14 32 1 28 15 33 1 29 15 34 1 30 15 35 1 31 16 36 1 32 16 37 1 33 16 38 1 34 17 19 1 35 17 20 2 36 18 19 1 37 18 39 1 38 19 21 2 39 20 22 1 40 20 40 1 41 21 23 1 42 21 41 1 43 22 23 2 44 22 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1