@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447287 50 52 1 SMALL USER_CHARGES @ATOM 1 S1 2.6238 -8.7038 -0.3616 S 1 noname -0.1111 2 O1 2.0388 -7.2418 -0.5856 O.2 1 noname -0.1969 3 O2 2.6068 -9.8207 -1.4935 O.2 1 noname -0.1969 4 N1 4.2258 -8.5277 0.1424 N.3 1 noname 0.0100 5 C1 1.8758 -9.3657 1.0614 C.2 1 noname 0.0338 6 C2 4.6587 -7.3467 0.8044 C.3 1 noname 0.0297 7 C3 5.1547 -9.5946 0.0104 C.3 1 noname 0.0297 8 C4 1.8058 -10.7586 1.2384 C.2 1 noname 0.0326 9 C5 1.3658 -8.5097 2.0534 C.2 1 noname 0.0103 10 C6 5.2127 -7.7146 2.1904 C.3 1 noname 0.0173 11 C7 5.7047 -9.9596 1.3994 C.3 1 noname 0.0173 12 C8 1.2177 -11.2685 2.4074 C.2 1 noname 0.0459 13 C9 0.7888 -9.0666 3.2054 C.2 1 noname 0.0159 14 N2 6.1626 -8.7726 2.0504 N.3 1 noname -0.1336 15 N3 0.7337 -10.4155 3.3435 N.2 1 noname -0.2398 16 N4 1.1297 -12.5885 2.6125 N.3 1 noname -0.1169 17 C10 7.4455 -8.6405 2.4835 C.2 1 noname -0.0326 18 C11 8.5225 -8.8064 1.5936 C.2 1 noname -0.0620 19 C12 7.7145 -8.3284 3.8285 C.2 1 noname -0.0620 20 C13 9.8454 -8.6624 2.0436 C.2 1 noname -0.0463 21 C14 9.0384 -8.1844 4.2736 C.2 1 noname -0.0463 22 C15 10.1314 -8.3474 3.3916 C.2 1 noname -0.0647 23 C16 11.5493 -8.1903 3.8677 C.3 1 noname 0.2819 24 O3 11.5533 -7.8713 5.2667 O.3 1 noname -0.3695 25 C17 12.3573 -9.5222 3.7417 C.3 1 noname 0.4302 26 C18 12.2693 -6.9923 3.1668 C.3 1 noname 0.4302 27 F1 13.5832 -9.4222 4.3548 F 1 noname -0.1670 28 F2 11.7012 -10.5582 4.3658 F 1 noname -0.1670 29 F3 12.5922 -9.9052 2.4438 F 1 noname -0.1670 30 F4 13.4882 -6.7352 3.7458 F 1 noname -0.1670 31 F5 12.5002 -7.1942 1.8278 F 1 noname -0.1670 32 F6 11.5362 -5.8352 3.2898 F 1 noname -0.1670 33 H1 5.4447 -6.8736 0.2155 H 1 noname 0.0458 34 H2 3.8327 -6.6456 0.9234 H 1 noname 0.0458 35 H3 5.9767 -9.2786 -0.6324 H 1 noname 0.0458 36 H4 4.6787 -10.4716 -0.4274 H 1 noname 0.0458 37 H5 2.1807 -11.3875 0.5285 H 1 noname 0.0672 38 H6 1.4188 -7.4976 1.9414 H 1 noname 0.0655 39 H7 4.3926 -8.0556 2.8245 H 1 noname 0.0448 40 H8 5.6536 -6.8226 2.6405 H 1 noname 0.0448 41 H9 6.4977 -10.7025 1.2875 H 1 noname 0.0448 42 H10 4.9017 -10.3996 1.9935 H 1 noname 0.0448 43 H11 0.4127 -8.4626 3.9365 H 1 noname 0.0840 44 H12 0.7206 -12.9224 3.4265 H 1 noname 0.1257 45 H13 1.4706 -13.2094 1.9506 H 1 noname 0.1257 46 H14 8.3444 -9.0304 0.6136 H 1 noname 0.0639 47 H15 6.9445 -8.2054 4.4866 H 1 noname 0.0639 48 H16 10.6013 -8.7894 1.3726 H 1 noname 0.0627 49 H17 9.1994 -7.9583 5.2546 H 1 noname 0.0627 50 H18 12.4502 -7.7532 5.6448 H 1 noname 0.2120 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 33 1 11 6 34 1 12 7 11 1 13 7 35 1 14 7 36 1 15 8 12 1 16 8 37 1 17 9 13 2 18 9 38 1 19 10 14 1 20 10 39 1 21 10 40 1 22 11 14 1 23 11 41 1 24 11 42 1 25 12 15 2 26 12 16 1 27 13 15 1 28 13 43 1 29 14 17 1 30 16 44 1 31 16 45 1 32 17 18 2 33 17 19 1 34 18 20 1 35 18 46 1 36 19 21 2 37 19 47 1 38 20 22 2 39 20 48 1 40 21 22 1 41 21 49 1 42 22 23 1 43 23 24 1 44 23 25 1 45 23 26 1 46 24 50 1 47 25 27 1 48 25 28 1 49 25 29 1 50 26 30 1 51 26 31 1 52 26 32 1 @SUBSTRUCTURE 1 noname 1