@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443958 70 73 1 SMALL USER_CHARGES @ATOM 1 S1 23.6153 -5.0226 2.3722 S 1 noname -0.0613 2 O1 24.4052 -5.4275 3.6902 O.2 1 noname -0.1932 3 O2 23.2143 -3.5336 1.9853 O.2 1 noname -0.1932 4 N1 22.2653 -6.0145 2.1853 N.3 1 noname 0.0110 5 C1 24.6792 -5.5595 1.0253 C.3 1 noname 0.0604 6 C2 21.2513 -5.6865 1.2463 C.3 1 noname 0.0294 7 C3 22.1562 -7.2454 2.8863 C.3 1 noname 0.0294 8 C4 21.1112 -6.8334 0.2324 C.3 1 noname 0.0173 9 C5 21.9952 -8.3944 1.8773 C.3 1 noname 0.0173 10 N2 20.9642 -8.0613 0.9464 N.3 1 noname -0.1357 11 C6 19.8401 -8.8113 0.8214 C.2 1 noname -0.0435 12 C7 18.9741 -8.9602 1.9195 C.2 1 noname -0.0377 13 C8 19.5091 -9.4082 -0.4084 C.2 1 noname -0.0764 14 C9 17.7631 -9.6722 1.7925 C.2 1 noname -0.0008 15 C10 18.3081 -10.1222 -0.5463 C.2 1 noname -0.0476 16 O3 16.8771 -9.8201 2.8245 O.3 1 noname -0.2731 17 C11 17.4211 -10.2341 0.5406 C.2 1 noname -0.0331 18 C12 17.0591 -9.2001 4.0995 C.3 1 noname 0.0424 19 N3 16.2161 -10.8270 0.3396 N.3 1 noname 0.0326 20 C13 15.0481 -10.1420 0.3947 C.2 1 noname 0.0711 21 N4 15.0261 -8.8210 0.6697 N.2 1 noname -0.2414 22 N5 13.8691 -10.7560 0.1727 N.2 1 noname -0.2654 23 C14 13.9210 -8.0420 0.7528 C.2 1 noname 0.0304 24 C15 12.7051 -10.0679 0.2288 C.2 1 noname 0.0006 25 N6 14.1610 -6.7080 1.0558 N.3 1 noname -0.0965 26 C16 12.6740 -8.6869 0.5198 C.2 1 noname -0.0296 27 C17 15.5119 -6.2249 1.2708 C.3 1 noname 0.0155 28 C18 13.1120 -5.7409 1.1679 C.3 1 noname -0.0067 29 C19 11.3510 -8.0329 0.5569 C.3 1 noname 0.0133 30 C20 15.9168 -5.1719 0.2199 C.3 1 noname -0.0371 31 C21 15.7058 -5.6649 2.6949 C.3 1 noname -0.0371 32 C22 17.3797 -4.7519 0.4320 C.3 1 noname -0.0518 33 C23 17.1707 -5.2439 2.8979 C.3 1 noname -0.0518 34 C24 17.5737 -4.1939 1.8510 C.3 1 noname -0.0532 35 H1 24.1642 -5.4125 0.0763 H 1 noname 0.0440 36 H2 25.5991 -4.9755 1.0373 H 1 noname 0.0440 37 H3 24.9151 -6.6164 1.1513 H 1 noname 0.0440 38 H4 21.4972 -4.7645 0.7194 H 1 noname 0.0458 39 H5 20.3052 -5.5554 1.7723 H 1 noname 0.0458 40 H6 23.0411 -7.4224 3.4963 H 1 noname 0.0458 41 H7 21.2792 -7.2104 3.5353 H 1 noname 0.0458 42 H8 20.2562 -6.6274 -0.4165 H 1 noname 0.0448 43 H9 22.0111 -6.8814 -0.3825 H 1 noname 0.0448 44 H10 21.7762 -9.3183 2.4184 H 1 noname 0.0448 45 H11 22.9331 -8.5253 1.3354 H 1 noname 0.0448 46 H12 19.2181 -8.5262 2.8095 H 1 noname 0.0667 47 H13 20.1331 -9.3062 -1.2103 H 1 noname 0.0639 48 H14 18.0631 -10.5281 -1.4502 H 1 noname 0.0640 49 H15 16.2071 -9.4460 4.7336 H 1 noname 0.0535 50 H16 17.9700 -9.5700 4.5736 H 1 noname 0.0535 51 H17 17.1150 -8.1170 3.9896 H 1 noname 0.0535 52 H18 16.1911 -11.7660 0.0987 H 1 noname 0.1374 53 H19 11.8351 -10.5699 0.0538 H 1 noname 0.0844 54 H20 16.2498 -7.0199 1.1779 H 1 noname 0.0471 55 H21 13.4989 -4.7509 1.4019 H 1 noname 0.0398 56 H22 12.5739 -5.6599 0.2249 H 1 noname 0.0398 57 H23 12.4319 -6.0169 1.9719 H 1 noname 0.0398 58 H24 10.5490 -8.7438 0.3469 H 1 noname 0.0281 59 H25 11.1680 -7.6158 1.5459 H 1 noname 0.0281 60 H26 11.3000 -7.2498 -0.1970 H 1 noname 0.0281 61 H27 15.8117 -5.6039 -0.7759 H 1 noname 0.0282 62 H28 15.2808 -4.2899 0.2930 H 1 noname 0.0282 63 H29 15.0638 -4.8009 2.8609 H 1 noname 0.0282 64 H30 15.4527 -6.4389 3.4209 H 1 noname 0.0282 65 H31 17.6447 -3.9848 -0.2969 H 1 noname 0.0267 66 H32 18.0306 -5.6158 0.2900 H 1 noname 0.0267 67 H33 17.8187 -6.1158 2.8029 H 1 noname 0.0267 68 H34 17.2897 -4.8218 3.8959 H 1 noname 0.0267 69 H35 16.9586 -3.3019 1.9760 H 1 noname 0.0266 70 H36 18.6206 -3.9248 1.9930 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 35 1 8 5 36 1 9 5 37 1 10 6 8 1 11 6 38 1 12 6 39 1 13 7 9 1 14 7 40 1 15 7 41 1 16 8 10 1 17 8 42 1 18 8 43 1 19 9 10 1 20 9 44 1 21 9 45 1 22 10 11 1 23 11 12 2 24 11 13 1 25 12 14 1 26 12 46 1 27 13 15 2 28 13 47 1 29 14 16 1 30 14 17 2 31 15 17 1 32 15 48 1 33 16 18 1 34 17 19 1 35 18 49 1 36 18 50 1 37 18 51 1 38 19 20 1 39 19 52 1 40 20 21 2 41 20 22 1 42 21 23 1 43 22 24 2 44 23 25 1 45 23 26 2 46 24 26 1 47 24 53 1 48 25 27 1 49 25 28 1 50 26 29 1 51 27 30 1 52 27 31 1 53 27 54 1 54 28 55 1 55 28 56 1 56 28 57 1 57 29 58 1 58 29 59 1 59 29 60 1 60 30 32 1 61 30 61 1 62 30 62 1 63 31 33 1 64 31 63 1 65 31 64 1 66 32 34 1 67 32 65 1 68 32 66 1 69 33 34 1 70 33 67 1 71 33 68 1 72 34 69 1 73 34 70 1 @SUBSTRUCTURE 1 noname 1