@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447267 67 71 1 SMALL USER_CHARGES @ATOM 1 S1 14.2042 -8.9557 0.7443 S 1 noname -0.0929 2 O1 14.9082 -9.6196 -0.5176 O.2 1 noname -0.1919 3 O2 14.6462 -9.2566 2.2413 O.2 1 noname -0.1919 4 N1 12.6142 -9.5216 0.6923 N.3 1 noname 0.0145 5 C1 14.2601 -7.2316 0.5593 C.2 1 noname 0.0834 6 C2 11.5381 -8.5916 0.7994 C.3 1 noname 0.0338 7 C3 12.4491 -10.9366 0.7244 C.3 1 noname 0.0298 8 S2 14.1581 -6.1436 1.9044 S.3 1 noname -0.1537 9 C4 14.3541 -6.5976 -0.6735 C.2 1 noname 0.0409 10 C5 10.1351 -9.1995 0.6175 C.3 1 noname 0.0413 11 C6 10.9951 -11.4325 0.6384 C.3 1 noname 0.0177 12 C7 14.2450 -4.8266 0.7825 C.2 1 noname 0.0470 13 C8 14.3470 -5.2185 -0.5455 C.2 1 noname -0.0020 14 N2 10.1210 -10.4855 1.2435 N.3 1 noname -0.1306 15 C9 9.0740 -8.1585 1.0545 C.3 1 noname 0.0164 16 C10 9.4310 -10.8044 2.3715 C.2 1 noname -0.0326 17 N3 7.6959 -8.4854 0.6136 N.3 1 noname -0.2885 18 C11 8.4789 -11.8394 2.3506 C.2 1 noname -0.0623 19 C12 9.6969 -10.1464 3.5866 C.2 1 noname -0.0623 20 C13 7.4049 -9.0273 -0.7533 C.3 1 noname 0.0595 21 C14 6.6699 -7.5094 0.9776 C.3 1 noname 0.0361 22 C15 7.7629 -12.1703 3.5116 C.2 1 noname -0.0487 23 C16 8.9809 -10.4813 4.7476 C.2 1 noname -0.0487 24 C17 6.0498 -9.5263 -0.1192 C.3 1 noname 0.0734 25 C18 7.8598 -7.7483 -1.5442 C.3 1 noname 0.0649 26 C19 6.8448 -6.2513 0.1076 C.3 1 noname 0.0624 27 C20 5.4308 -8.3243 0.6177 C.3 1 noname -0.0074 28 C21 7.9948 -11.4923 4.7297 C.2 1 noname -0.0681 29 O3 6.2878 -10.5742 0.8157 O.3 1 noname -0.3912 30 O4 7.0138 -6.6203 -1.2612 O.3 1 noname -0.3779 31 C22 7.2057 -11.8352 5.9527 C.3 1 noname 0.1824 32 O5 7.7257 -11.1502 7.0948 O.3 1 noname -0.3764 33 C23 5.7017 -11.4401 5.8228 C.3 1 noname 0.4208 34 C24 7.3557 -13.3352 6.2938 C.3 1 noname -0.0227 35 F1 5.0476 -11.6511 7.0148 F 1 noname -0.1675 36 F2 5.0386 -12.1711 4.8668 F 1 noname -0.1675 37 F3 5.5596 -10.1061 5.5168 F 1 noname -0.1675 38 H1 11.6611 -7.8195 0.0404 H 1 noname 0.0462 39 H2 11.5990 -8.1235 1.7834 H 1 noname 0.0462 40 H3 13.0101 -11.3765 -0.0995 H 1 noname 0.0458 41 H4 12.8781 -11.2965 1.6604 H 1 noname 0.0458 42 H5 14.4150 -7.0905 -1.5645 H 1 noname 0.0648 43 H6 9.9960 -9.3585 -0.4534 H 1 noname 0.0498 44 H7 10.7190 -11.5465 -0.4105 H 1 noname 0.0448 45 H8 10.9360 -12.4144 1.1134 H 1 noname 0.0448 46 H9 14.2230 -3.8485 1.0725 H 1 noname 0.0739 47 H10 14.4050 -4.5705 -1.3304 H 1 noname 0.0631 48 H11 9.0759 -8.0594 2.1376 H 1 noname 0.0447 49 H12 9.3630 -7.1874 0.6565 H 1 noname 0.0447 50 H13 8.2919 -12.3413 1.4816 H 1 noname 0.0639 51 H14 10.4069 -9.4143 3.6246 H 1 noname 0.0639 52 H15 6.6138 -8.8033 -1.4653 H 1 noname 0.0518 53 H16 6.6928 -7.2683 2.0417 H 1 noname 0.0492 54 H17 7.0668 -12.9143 3.4647 H 1 noname 0.0627 55 H18 9.1808 -9.9753 5.6107 H 1 noname 0.0627 56 H19 5.3098 -9.9502 -0.8172 H 1 noname 0.0618 57 H20 8.8918 -7.4892 -1.3202 H 1 noname 0.0583 58 H21 7.8498 -7.9192 -2.6292 H 1 noname 0.0583 59 H22 5.9697 -5.6093 0.2057 H 1 noname 0.0582 60 H23 7.7228 -5.6993 0.4417 H 1 noname 0.0582 61 H24 4.8928 -8.6473 1.5107 H 1 noname 0.0310 62 H25 4.7698 -7.7632 -0.0442 H 1 noname 0.0310 63 H26 6.9017 -10.3182 1.5348 H 1 noname 0.2105 64 H27 7.2256 -11.3161 7.9218 H 1 noname 0.2117 65 H28 6.8587 -13.5481 7.2408 H 1 noname 0.0266 66 H29 8.4116 -13.5921 6.3889 H 1 noname 0.0266 67 H30 6.9056 -13.9561 5.5178 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 8 1 8 5 9 2 9 6 10 1 10 6 38 1 11 6 39 1 12 7 11 1 13 7 40 1 14 7 41 1 15 8 12 1 16 9 13 1 17 9 42 1 18 10 14 1 19 10 15 1 20 10 43 1 21 11 14 1 22 11 44 1 23 11 45 1 24 12 13 2 25 12 46 1 26 13 47 1 27 14 16 1 28 15 17 1 29 15 48 1 30 15 49 1 31 16 18 2 32 16 19 1 33 17 20 1 34 17 21 1 35 18 22 1 36 18 50 1 37 19 23 2 38 19 51 1 39 20 24 1 40 20 25 1 41 20 52 1 42 21 26 1 43 21 27 1 44 21 53 1 45 22 28 2 46 22 54 1 47 23 28 1 48 23 55 1 49 24 29 1 50 24 27 1 51 24 56 1 52 25 30 1 53 25 57 1 54 25 58 1 55 26 30 1 56 26 59 1 57 26 60 1 58 27 61 1 59 27 62 1 60 28 31 1 61 29 63 1 62 31 32 1 63 31 33 1 64 31 34 1 65 32 64 1 66 33 35 1 67 33 36 1 68 33 37 1 69 34 65 1 70 34 66 1 71 34 67 1 @SUBSTRUCTURE 1 noname 1