@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443146 50 52 1 SMALL USER_CHARGES @ATOM 1 S1 4.9440 -16.0611 7.5576 S 1 noname -0.0327 2 O1 5.1080 -17.2520 8.5976 O.2 1 noname -0.1968 3 O2 3.6740 -15.1051 7.5206 O.2 1 noname -0.1968 4 C1 5.3009 -16.6780 5.9737 C.2 1 noname 0.0141 5 C2 6.2979 -14.9631 7.9896 C.3 1 noname 0.0505 6 C3 4.4199 -16.4490 4.9058 C.2 1 noname 0.0278 7 C4 6.4719 -17.4169 5.7488 C.2 1 noname 0.0168 8 C5 4.6668 -16.9999 3.6298 C.2 1 noname 0.0045 9 C6 6.7488 -17.9379 4.4739 C.2 1 noname -0.0101 10 C7 5.8287 -17.7958 3.4139 C.2 1 noname 0.0190 11 C8 3.8108 -16.6219 2.6099 C.2 1 noname -0.0392 12 N1 6.1556 -18.4237 2.2380 N.3 1 noname -0.1222 13 C9 4.2747 -15.8458 1.6160 C.2 1 noname -0.0643 14 C10 2.4248 -17.0528 2.6810 C.3 1 noname -0.0270 15 C11 5.2816 -18.9527 1.3411 C.2 1 noname 0.1187 16 C12 3.4697 -15.3748 0.5151 C.3 1 noname -0.0293 17 C13 1.6658 -16.8698 1.3581 C.3 1 noname -0.0437 18 O3 4.0976 -19.2036 1.6601 O.2 1 noname -0.2593 19 C14 5.6556 -19.2716 0.0312 C.2 1 noname 0.0167 20 C15 1.9538 -15.4778 0.7741 C.3 1 noname -0.0316 21 N2 6.8185 -18.9716 -0.5777 N.2 1 noname -0.1876 22 N3 4.8295 -19.8705 -0.8397 N.3 1 noname 0.0350 23 C16 1.4988 -14.3658 1.7442 C.3 1 noname -0.0596 24 C17 1.1907 -15.3258 -0.5536 C.3 1 noname -0.0596 25 C18 6.6974 -19.3805 -1.8536 C.2 1 noname 0.0621 26 C19 5.4385 -19.9455 -2.0236 C.2 1 noname 0.0075 27 C20 4.9164 -20.4294 -3.1045 C.1 1 noname 0.0796 28 N4 4.4524 -20.8603 -4.0644 N.1 1 noname -0.1742 29 H1 6.3518 -14.1561 7.2577 H 1 noname 0.0430 30 H2 6.1178 -14.5481 8.9816 H 1 noname 0.0430 31 H3 7.2318 -15.5270 7.9916 H 1 noname 0.0430 32 H4 3.5919 -15.8719 5.0678 H 1 noname 0.0645 33 H5 7.1208 -17.5769 6.5158 H 1 noname 0.0639 34 H6 7.6057 -18.4728 4.3379 H 1 noname 0.0640 35 H7 7.0966 -18.5827 2.0621 H 1 noname 0.1375 36 H8 5.2317 -15.5778 1.6141 H 1 noname 0.0579 37 H9 2.3748 -18.1067 2.9560 H 1 noname 0.0316 38 H10 1.9138 -16.4838 3.4580 H 1 noname 0.0316 39 H11 3.7197 -14.3318 0.3171 H 1 noname 0.0315 40 H12 3.7307 -15.9637 -0.3657 H 1 noname 0.0315 41 H13 0.5958 -16.9907 1.5301 H 1 noname 0.0275 42 H14 2.0027 -17.6327 0.6552 H 1 noname 0.0275 43 H15 3.9345 -20.1855 -0.6406 H 1 noname 0.1552 44 H16 0.4418 -14.4927 1.9792 H 1 noname 0.0236 45 H17 1.6497 -13.3888 1.2833 H 1 noname 0.0236 46 H18 2.0727 -14.4007 2.6702 H 1 noname 0.0236 47 H19 1.4087 -14.3537 -0.9986 H 1 noname 0.0236 48 H20 0.1187 -15.4057 -0.3756 H 1 noname 0.0236 49 H21 1.4917 -16.1087 -1.2516 H 1 noname 0.0236 50 H22 7.4043 -19.2615 -2.5805 H 1 noname 0.0868 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 29 1 8 5 30 1 9 5 31 1 10 6 8 1 11 6 32 1 12 7 9 2 13 7 33 1 14 8 10 2 15 8 11 1 16 9 10 1 17 9 34 1 18 10 12 1 19 11 13 2 20 11 14 1 21 12 15 1 22 12 35 1 23 13 16 1 24 13 36 1 25 14 17 1 26 14 37 1 27 14 38 1 28 15 18 2 29 15 19 1 30 16 20 1 31 16 39 1 32 16 40 1 33 17 20 1 34 17 41 1 35 17 42 1 36 19 21 2 37 19 22 1 38 20 23 1 39 20 24 1 40 21 25 1 41 22 26 1 42 22 43 1 43 23 44 1 44 23 45 1 45 23 46 1 46 24 47 1 47 24 48 1 48 24 49 1 49 25 26 2 50 25 50 1 51 26 27 1 52 27 28 3 @SUBSTRUCTURE 1 noname 1