@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440176 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 31.0303 -25.4911 -0.0905 S.3 1 noname -0.1937 2 C1 29.4302 -25.5990 0.5714 C.2 1 noname 0.0708 3 C2 31.0303 -23.8220 0.3624 C.2 1 noname 0.0488 4 N1 28.9712 -24.4459 1.0895 N.2 1 noname -0.2163 5 C3 28.6852 -26.7970 0.5635 C.2 1 noname -0.0265 6 C4 29.8472 -23.4379 0.9885 C.2 1 noname 0.0340 7 C5 32.1762 -22.9459 0.0795 C.3 1 noname 0.0416 8 C6 29.2442 -27.9790 0.0305 C.2 1 noname 0.0139 9 C7 27.3751 -26.8459 1.0876 C.2 1 noname -0.0261 10 C8 29.5551 -22.0908 1.4896 C.3 1 noname 0.0447 11 C9 33.4312 -23.4238 0.8286 C.3 1 noname -0.0512 12 C10 28.5191 -29.1839 0.0256 C.2 1 noname 0.0363 13 C11 26.6410 -28.0429 1.0706 C.2 1 noname -0.0112 14 S2 30.7061 -21.6588 2.8097 S.3 1 noname -0.0320 15 C12 34.6212 -22.5077 0.5146 C.3 1 noname -0.0650 16 O1 29.1321 -30.2899 -0.4763 O.3 1 noname -0.2624 17 C13 27.2000 -29.2119 0.5277 C.2 1 noname 0.0402 18 C14 30.2601 -20.0417 3.2427 C.2 1 noname 0.0777 19 C15 29.3690 -31.4059 0.3877 C.3 1 noname 0.0766 20 O2 26.4349 -30.3379 0.5217 O.3 1 noname -0.2657 21 N2 30.9320 -19.4016 4.2288 N.2 1 noname -0.2615 22 N3 29.2480 -19.4006 2.6097 N.2 1 noname -0.2615 23 C16 30.1080 -32.4909 -0.4002 C.3 1 noname 0.0671 24 C17 26.1108 -30.9598 -0.7241 C.3 1 noname 0.0424 25 C18 30.6179 -18.1375 4.5969 C.2 1 noname 0.0379 26 C19 28.8929 -18.1365 2.9378 C.2 1 noname 0.0379 27 O3 30.3580 -33.6079 0.4418 O.3 1 noname -0.3938 28 N4 31.3149 -17.5504 5.5780 N.3 1 noname -0.1151 29 C20 29.5748 -17.4544 3.9549 C.2 1 noname -0.0235 30 N5 27.8838 -17.5514 2.2799 N.3 1 noname -0.1151 31 H1 32.3692 -22.9659 -0.9934 H 1 noname 0.0325 32 H2 31.9592 -21.9178 0.3735 H 1 noname 0.0325 33 H3 30.1911 -27.9769 -0.3493 H 1 noname 0.0658 34 H4 26.9440 -26.0079 1.4837 H 1 noname 0.0630 35 H5 28.5390 -22.0588 1.8836 H 1 noname 0.0451 36 H6 29.6421 -21.3717 0.6746 H 1 noname 0.0451 37 H7 33.2472 -23.4068 1.9047 H 1 noname 0.0267 38 H8 33.6812 -24.4418 0.5236 H 1 noname 0.0267 39 H9 25.6920 -28.0599 1.4457 H 1 noname 0.0651 40 H10 35.5012 -22.8597 1.0537 H 1 noname 0.0230 41 H11 34.8262 -22.5227 -0.5563 H 1 noname 0.0230 42 H12 34.3941 -21.4877 0.8266 H 1 noname 0.0230 43 H13 29.9840 -31.0998 1.2348 H 1 noname 0.0596 44 H14 28.4289 -31.8199 0.7558 H 1 noname 0.0596 45 H15 29.4969 -32.8049 -1.2472 H 1 noname 0.0587 46 H16 31.0560 -32.0939 -0.7651 H 1 noname 0.0587 47 H17 25.4537 -31.8078 -0.5311 H 1 noname 0.0535 48 H18 25.5908 -30.2528 -1.3731 H 1 noname 0.0535 49 H19 27.0078 -31.3208 -1.2271 H 1 noname 0.0535 50 H20 30.8299 -34.3469 0.0049 H 1 noname 0.2101 51 H21 31.1039 -16.6453 5.8541 H 1 noname 0.1257 52 H22 32.0329 -18.0364 6.0130 H 1 noname 0.1257 53 H23 29.3228 -16.5014 4.2170 H 1 noname 0.0689 54 H24 27.4208 -18.0374 1.5799 H 1 noname 0.1257 55 H25 27.6158 -16.6463 2.5009 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 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 31 1 13 7 32 1 14 8 12 1 15 8 33 1 16 9 13 2 17 9 34 1 18 10 14 1 19 10 35 1 20 10 36 1 21 11 15 1 22 11 37 1 23 11 38 1 24 12 16 1 25 12 17 2 26 13 17 1 27 13 39 1 28 14 18 1 29 15 40 1 30 15 41 1 31 15 42 1 32 16 19 1 33 17 20 1 34 18 21 2 35 18 22 1 36 19 23 1 37 19 43 1 38 19 44 1 39 20 24 1 40 21 25 1 41 22 26 2 42 23 27 1 43 23 45 1 44 23 46 1 45 24 47 1 46 24 48 1 47 24 49 1 48 25 28 1 49 25 29 2 50 26 30 1 51 26 29 1 52 27 50 1 53 28 51 1 54 28 52 1 55 29 53 1 56 30 54 1 57 30 55 1 @SUBSTRUCTURE 1 noname 1