@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445243 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 15.0253 -11.5846 0.4371 O.3 1 noname -0.2723 2 C1 14.0082 -11.1306 -0.3448 C.2 1 noname 0.0207 3 C2 15.9313 -12.5386 -0.1208 C.3 1 noname 0.0423 4 C3 12.7962 -11.8505 -0.5078 C.2 1 noname -0.0233 5 C4 14.2062 -9.9045 -1.0038 C.2 1 noname 0.0017 6 C5 12.5521 -13.0855 0.1621 C.2 1 noname -0.0346 7 C6 11.8101 -11.3035 -1.3628 C.2 1 noname -0.0300 8 C7 13.2191 -9.3695 -1.8468 C.2 1 noname 0.0083 9 C8 11.9211 -14.1705 -0.5007 C.2 1 noname 0.0097 10 C9 12.9231 -13.2745 1.5162 C.2 1 noname -0.0137 11 C10 12.0161 -10.0814 -2.0227 C.2 1 noname -0.0385 12 O2 13.4931 -8.1764 -2.4517 O.3 1 noname -0.2758 13 N1 11.6810 -15.3464 0.1372 N.2 1 noname -0.2503 14 C11 12.6840 -14.5084 2.1432 C.2 1 noname -0.0016 15 C12 12.5731 -7.5354 -3.3387 C.3 1 noname 0.0423 16 C13 12.0470 -15.5164 1.4283 C.2 1 noname 0.0651 17 C14 12.9290 -14.9914 3.4333 C.2 1 noname -0.0149 18 N2 11.8860 -16.5784 2.2253 N.3 1 noname -0.0436 19 C15 13.5720 -14.3544 4.5273 C.2 1 noname -0.0389 20 C16 12.3979 -16.2874 3.4333 C.2 1 noname -0.1071 21 C17 14.6390 -13.4463 4.3304 C.2 1 noname -0.0433 22 C18 13.1719 -14.6354 5.8544 C.2 1 noname -0.0433 23 C19 15.2719 -12.8273 5.4214 C.2 1 noname -0.0563 24 C20 13.8029 -14.0153 6.9475 C.2 1 noname -0.0563 25 C21 14.8519 -13.1092 6.7305 C.2 1 noname -0.0567 26 H1 16.6703 -12.8046 0.6341 H 1 noname 0.0535 27 H2 15.3992 -13.4416 -0.4258 H 1 noname 0.0535 28 H3 16.4443 -12.1105 -0.9838 H 1 noname 0.0535 29 H4 15.0832 -9.3985 -0.8718 H 1 noname 0.0678 30 H5 10.9211 -11.7865 -1.5017 H 1 noname 0.0631 31 H6 11.6400 -14.0834 -1.4787 H 1 noname 0.0846 32 H7 13.3510 -12.5124 2.0432 H 1 noname 0.0637 33 H8 11.2840 -9.7114 -2.6277 H 1 noname 0.0650 34 H9 13.0160 -6.6043 -3.6927 H 1 noname 0.0535 35 H10 12.3660 -8.1763 -4.1977 H 1 noname 0.0535 36 H11 11.6420 -7.3063 -2.8177 H 1 noname 0.0535 37 H12 11.4679 -17.4154 1.9724 H 1 noname 0.1537 38 H13 12.4089 -16.9304 4.2264 H 1 noname 0.0796 39 H14 14.9809 -13.2413 3.3904 H 1 noname 0.0629 40 H15 12.4069 -15.2873 6.0385 H 1 noname 0.0629 41 H16 16.0409 -12.1752 5.2615 H 1 noname 0.0622 42 H17 13.4968 -14.2233 7.8985 H 1 noname 0.0622 43 H18 15.3119 -12.6602 7.5236 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 26 1 6 3 27 1 7 3 28 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 29 1 12 6 9 2 13 6 10 1 14 7 11 2 15 7 30 1 16 8 12 1 17 8 11 1 18 9 13 1 19 9 31 1 20 10 14 2 21 10 32 1 22 11 33 1 23 12 15 1 24 13 16 2 25 14 17 1 26 14 16 1 27 15 34 1 28 15 35 1 29 15 36 1 30 16 18 1 31 17 19 1 32 17 20 2 33 18 20 1 34 18 37 1 35 19 21 2 36 19 22 1 37 20 38 1 38 21 23 1 39 21 39 1 40 22 24 2 41 22 40 1 42 23 25 2 43 23 41 1 44 24 25 1 45 24 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1