@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444413 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 40.8291 -12.3815 5.5819 S 1 noname 0.0064 2 O1 40.3080 -13.8635 5.8330 O.2 1 noname -0.1844 3 O2 39.8640 -11.1264 5.4340 O.2 1 noname -0.1844 4 C1 41.8481 -12.4014 4.1789 C.2 1 noname 0.0762 5 C2 41.9221 -11.9604 6.9520 C.3 1 noname 0.0745 6 N1 42.8811 -11.5773 3.9449 N.2 1 noname -0.1964 7 C3 41.7420 -13.2814 3.1139 C.2 1 noname 0.0108 8 C4 41.3120 -12.0994 8.3502 C.3 1 noname -0.0335 9 C5 42.9861 -13.0034 7.3081 C.3 1 noname -0.0335 10 C6 43.3981 -11.9463 2.7609 C.2 1 noname -0.0232 11 N2 42.7150 -12.9853 2.2409 N.3 1 noname 0.0180 12 C7 42.4271 -13.0784 8.7312 C.3 1 noname -0.0503 13 C8 42.9540 -13.6503 0.9949 C.3 1 noname 0.1023 14 C9 44.2480 -14.3613 1.0149 C.2 1 noname 0.1460 15 C10 42.8970 -12.6672 -0.1980 C.3 1 noname -0.0228 16 O3 45.3010 -13.6902 1.1150 O.2 1 noname -0.2672 17 N3 44.2480 -15.7143 0.9200 N.3 1 noname -0.1061 18 C11 41.5818 -11.8621 -0.2650 C.3 1 noname -0.0391 19 C12 45.3350 -16.5253 0.9210 C.2 1 noname 0.0575 20 C13 41.6818 -10.8340 -1.4080 C.3 1 noname -0.0503 21 C14 40.3637 -12.7791 -0.4939 C.3 1 noname -0.0503 22 N4 46.6070 -16.0583 1.0160 N.2 1 noname -0.2150 23 C15 45.1349 -17.9113 0.8181 C.2 1 noname 0.0149 24 C16 40.3927 -10.0069 -1.5130 C.3 1 noname -0.0530 25 C17 39.0736 -11.9520 -0.6059 C.3 1 noname -0.0530 26 C18 47.7020 -16.8583 1.0181 C.2 1 noname 0.0557 27 C19 46.2469 -18.7693 0.8181 C.2 1 noname 0.0204 28 C20 39.1856 -10.9269 -1.7439 C.3 1 noname -0.0533 29 C21 47.5569 -18.2563 0.9191 C.2 1 noname 0.0264 30 C22 48.6849 -19.1023 0.9202 C.2 1 noname 0.0911 31 O4 48.5739 -20.3453 0.8332 O.2 1 noname -0.2581 32 O5 49.9370 -18.6022 1.0172 O.3 1 noname -0.2180 33 H1 42.3271 -10.9703 6.7451 H 1 noname 0.0504 34 H2 41.0459 -14.0224 3.0169 H 1 noname 0.0825 35 H3 41.2830 -11.1783 8.9322 H 1 noname 0.0282 36 H4 40.3109 -12.5303 8.3602 H 1 noname 0.0282 37 H5 42.9111 -13.9344 6.7461 H 1 noname 0.0282 38 H6 44.0151 -12.6524 7.2301 H 1 noname 0.0282 39 H7 44.1991 -11.4952 2.3159 H 1 noname 0.1016 40 H8 43.1051 -12.7113 9.5023 H 1 noname 0.0267 41 H9 42.0840 -14.0674 9.0383 H 1 noname 0.0267 42 H10 42.1759 -14.3993 0.8379 H 1 noname 0.0606 43 H11 43.0109 -13.2282 -1.1280 H 1 noname 0.0293 44 H12 43.7269 -11.9621 -0.1200 H 1 noname 0.0293 45 H13 43.3829 -16.1443 0.8470 H 1 noname 0.1387 46 H14 41.4448 -11.3211 0.6720 H 1 noname 0.0303 47 H15 41.8538 -11.3530 -2.3520 H 1 noname 0.0269 48 H16 42.5178 -10.1610 -1.2159 H 1 noname 0.0269 49 H17 40.5057 -13.3541 -1.4099 H 1 noname 0.0269 50 H18 40.2567 -13.4661 0.3451 H 1 noname 0.0269 51 H19 44.1928 -18.2973 0.7451 H 1 noname 0.0656 52 H20 40.2476 -9.4409 -0.5909 H 1 noname 0.0266 53 H21 40.4787 -9.3099 -2.3470 H 1 noname 0.0266 54 H22 38.2345 -12.6190 -0.8048 H 1 noname 0.0266 55 H23 38.8955 -11.4300 0.3361 H 1 noname 0.0266 56 H24 48.6270 -16.4332 1.0931 H 1 noname 0.0848 57 H25 46.0929 -19.7763 0.7432 H 1 noname 0.0632 58 H26 38.2755 -10.3259 -1.7789 H 1 noname 0.0266 59 H27 39.3025 -11.4489 -2.6939 H 1 noname 0.0266 60 H28 50.6340 -19.2902 1.0073 H 1 noname 0.2216 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 5 33 1 10 6 10 2 11 7 11 1 12 7 34 1 13 8 12 1 14 8 35 1 15 8 36 1 16 9 12 1 17 9 37 1 18 9 38 1 19 10 11 1 20 10 39 1 21 11 13 1 22 12 40 1 23 12 41 1 24 13 14 1 25 13 15 1 26 13 42 1 27 14 16 2 28 14 17 1 29 15 18 1 30 15 43 1 31 15 44 1 32 17 19 1 33 17 45 1 34 18 20 1 35 18 21 1 36 18 46 1 37 19 22 2 38 19 23 1 39 20 24 1 40 20 47 1 41 20 48 1 42 21 25 1 43 21 49 1 44 21 50 1 45 22 26 1 46 23 27 2 47 23 51 1 48 24 28 1 49 24 52 1 50 24 53 1 51 25 28 1 52 25 54 1 53 25 55 1 54 26 29 2 55 26 56 1 56 27 29 1 57 27 57 1 58 28 58 1 59 28 59 1 60 29 30 1 61 30 31 2 62 30 32 1 63 32 60 1 @SUBSTRUCTURE 1 noname 1