@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444410 54 57 1 SMALL USER_CHARGES @ATOM 1 S1 37.0315 -12.9765 -4.4650 S 1 noname 0.0064 2 O1 35.5775 -13.3035 -5.0170 O.2 1 noname -0.1844 3 O2 38.2525 -13.9894 -4.5840 O.2 1 noname -0.1844 4 C1 36.8444 -12.6335 -2.7760 C.2 1 noname 0.0762 5 C2 37.5305 -11.4265 -5.2360 C.3 1 noname 0.0746 6 N1 36.8714 -11.4205 -2.2040 N.2 1 noname -0.1964 7 C3 36.6394 -13.5794 -1.7840 C.2 1 noname 0.0108 8 C4 38.9734 -10.9335 -5.1130 C.3 1 noname -0.0321 9 C5 38.4414 -11.4184 -6.4650 C.3 1 noname -0.0321 10 C6 36.6873 -11.6194 -0.8879 C.2 1 noname -0.0232 11 N2 36.5464 -12.9294 -0.6129 N.3 1 noname 0.0180 12 C7 36.3183 -13.4913 0.6850 C.3 1 noname 0.1023 13 C8 37.4623 -14.3113 1.1271 C.2 1 noname 0.1460 14 C9 35.0063 -14.3073 0.7311 C.3 1 noname -0.0228 15 O3 38.1022 -13.9342 2.1351 O.2 1 noname -0.2672 16 N3 37.7742 -15.4392 0.4422 N.3 1 noname -0.1061 17 C10 33.7843 -13.4543 0.3421 C.3 1 noname -0.0391 18 C11 38.7862 -16.2981 0.7142 C.2 1 noname 0.0575 19 C12 32.4802 -14.2502 0.4312 C.3 1 noname -0.0503 20 C13 33.5422 -12.2743 1.2912 C.3 1 noname -0.0503 21 N4 39.6441 -16.1281 1.7543 N.2 1 noname -0.2150 22 C14 38.9551 -17.4141 -0.1206 C.2 1 noname 0.0149 23 C15 31.3972 -13.1702 0.4822 C.3 1 noname -0.0530 24 C16 32.0402 -11.9722 1.1962 C.3 1 noname -0.0530 25 C17 40.6590 -16.9810 2.0353 C.2 1 noname 0.0557 26 C18 39.9971 -18.3180 0.1414 C.2 1 noname 0.0204 27 C19 40.8719 -18.1179 1.2303 C.2 1 noname 0.0264 28 C20 41.9219 -19.0159 1.5094 C.2 1 noname 0.0911 29 O4 42.1238 -20.0298 0.8055 O.2 1 noname -0.2581 30 O5 42.7568 -18.8168 2.5524 O.3 1 noname -0.2180 31 H1 36.7114 -10.7124 -5.1569 H 1 noname 0.0504 32 H2 36.5673 -14.5864 -1.9279 H 1 noname 0.0825 33 H3 39.1724 -9.8744 -4.9489 H 1 noname 0.0283 34 H4 39.7024 -11.5304 -4.5649 H 1 noname 0.0283 35 H5 38.2644 -10.7064 -7.2699 H 1 noname 0.0283 36 H6 38.7973 -12.3614 -6.8819 H 1 noname 0.0283 37 H7 36.6573 -10.8734 -0.1909 H 1 noname 0.1016 38 H8 36.2143 -12.6773 1.4061 H 1 noname 0.0606 39 H9 34.8592 -14.6913 1.7421 H 1 noname 0.0293 40 H10 35.0722 -15.1542 0.0451 H 1 noname 0.0293 41 H11 37.2152 -15.6511 -0.3207 H 1 noname 0.1387 42 H12 33.8972 -13.0792 -0.6767 H 1 noname 0.0303 43 H13 32.4581 -14.8352 1.3523 H 1 noname 0.0269 44 H14 32.3511 -14.9012 -0.4336 H 1 noname 0.0269 45 H15 33.7892 -12.5612 2.3142 H 1 noname 0.0269 46 H16 34.1351 -11.4082 0.9952 H 1 noname 0.0269 47 H17 38.3291 -17.5710 -0.9116 H 1 noname 0.0656 48 H18 31.1201 -12.8842 -0.5336 H 1 noname 0.0266 49 H19 30.5181 -13.5252 1.0213 H 1 noname 0.0266 50 H20 31.6201 -11.8551 2.1963 H 1 noname 0.0266 51 H21 31.8731 -11.0622 0.6183 H 1 noname 0.0266 52 H22 41.2630 -16.7869 2.8353 H 1 noname 0.0848 53 H23 40.1140 -19.1270 -0.4705 H 1 noname 0.0632 54 H24 43.4487 -19.5057 2.6365 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 31 1 10 6 10 2 11 7 11 1 12 7 32 1 13 8 9 1 14 8 33 1 15 8 34 1 16 9 35 1 17 9 36 1 18 10 11 1 19 10 37 1 20 11 12 1 21 12 13 1 22 12 14 1 23 12 38 1 24 13 15 2 25 13 16 1 26 14 17 1 27 14 39 1 28 14 40 1 29 16 18 1 30 16 41 1 31 17 19 1 32 17 20 1 33 17 42 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 20 45 1 41 20 46 1 42 21 25 1 43 22 26 2 44 22 47 1 45 23 24 1 46 23 48 1 47 23 49 1 48 24 50 1 49 24 51 1 50 25 27 2 51 25 52 1 52 26 27 1 53 26 53 1 54 27 28 1 55 28 29 2 56 28 30 1 57 30 54 1 @SUBSTRUCTURE 1 noname 1