@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447269 67 71 1 SMALL USER_CHARGES @ATOM 1 S1 12.1232 -6.1428 3.6268 S 1 noname -0.0929 2 O1 11.3032 -4.9098 4.2069 O.2 1 noname -0.1919 3 O2 12.3752 -7.4828 4.4459 O.2 1 noname -0.1919 4 N1 11.4012 -6.5268 2.1488 N.3 1 noname 0.0145 5 C1 13.6652 -5.4657 3.2169 C.2 1 noname 0.0834 6 C2 11.4031 -7.8587 1.6549 C.3 1 noname 0.0338 7 C3 10.7591 -5.5297 1.3669 C.3 1 noname 0.0298 8 S2 13.8332 -4.0716 2.2009 S.3 1 noname -0.1537 9 C4 14.8732 -5.9807 3.6700 C.2 1 noname 0.0409 10 C5 11.9711 -7.8977 0.2219 C.3 1 noname 0.0413 11 C6 11.3281 -5.5396 -0.0610 C.3 1 noname 0.0177 12 C7 15.5501 -4.1996 2.3900 C.2 1 noname 0.0470 13 C8 15.9542 -5.2546 3.1970 C.2 1 noname -0.0020 14 N2 11.3300 -6.8806 -0.5599 N.3 1 noname -0.1306 15 C9 13.5010 -7.6976 0.2060 C.3 1 noname 0.0164 16 C10 10.6789 -7.1906 -1.7109 C.2 1 noname -0.0326 17 N3 14.2100 -8.6926 1.0421 N.3 1 noname -0.2885 18 C11 9.5418 -8.0185 -1.6859 C.2 1 noname -0.0623 19 C12 11.1379 -6.6875 -2.9419 C.2 1 noname -0.0623 20 C13 14.2069 -10.0615 0.4931 C.3 1 noname 0.0595 21 C14 15.6579 -8.4195 1.0851 C.3 1 noname 0.0361 22 C15 8.8748 -8.3405 -2.8789 C.2 1 noname -0.0487 23 C16 10.4678 -7.0125 -4.1329 C.2 1 noname -0.0487 24 C17 15.2199 -10.0335 -0.6647 C.3 1 noname 0.0734 25 C18 14.6719 -10.9865 1.6382 C.3 1 noname 0.0649 26 C19 16.2239 -9.2255 2.2712 C.3 1 noname 0.0624 27 C20 16.2209 -8.9494 -0.2447 C.3 1 noname -0.0074 28 C21 9.3247 -7.8434 -4.1238 C.2 1 noname -0.0681 29 O3 15.8558 -11.2875 -0.8767 O.3 1 noname -0.3912 30 O4 15.9909 -10.6195 2.0533 O.3 1 noname -0.3779 31 C22 8.6237 -8.1893 -5.3998 C.3 1 noname 0.1824 32 O5 7.3926 -8.8643 -5.1287 O.3 1 noname -0.3764 33 C23 9.4756 -9.1213 -6.3158 C.3 1 noname 0.4208 34 C24 8.2046 -6.9072 -6.1547 C.3 1 noname -0.0227 35 F1 10.6186 -8.5112 -6.7767 F 1 noname -0.1675 36 F2 9.8436 -10.2703 -5.6547 F 1 noname -0.1675 37 F3 8.7556 -9.5043 -7.4217 F 1 noname -0.1675 38 H1 11.9871 -8.5117 2.3030 H 1 noname 0.0462 39 H2 10.3750 -8.2217 1.6330 H 1 noname 0.0462 40 H3 10.9040 -4.5426 1.8069 H 1 noname 0.0458 41 H4 9.6900 -5.7446 1.3249 H 1 noname 0.0458 42 H5 14.9531 -6.7956 4.2770 H 1 noname 0.0648 43 H6 11.7580 -8.8847 -0.1899 H 1 noname 0.0498 44 H7 10.7240 -4.8735 -0.6820 H 1 noname 0.0448 45 H8 12.3480 -5.1556 -0.0430 H 1 noname 0.0448 46 H9 16.2061 -3.5545 1.9490 H 1 noname 0.0739 47 H10 16.9271 -5.4715 3.4130 H 1 noname 0.0631 48 H11 13.8480 -7.7426 -0.8269 H 1 noname 0.0447 49 H12 13.7280 -6.7075 0.5981 H 1 noname 0.0447 50 H13 9.1998 -8.3895 -0.7988 H 1 noname 0.0639 51 H14 11.9618 -6.0865 -2.9719 H 1 noname 0.0639 52 H15 13.2228 -10.3775 0.1492 H 1 noname 0.0518 53 H16 15.8769 -7.3594 1.2142 H 1 noname 0.0492 54 H17 8.0567 -8.9484 -2.8348 H 1 noname 0.0627 55 H18 10.8188 -6.6354 -5.0119 H 1 noname 0.0627 56 H19 14.7159 -9.7264 -1.5817 H 1 noname 0.0618 57 H20 14.6738 -12.0225 1.3022 H 1 noname 0.0583 58 H21 13.9868 -10.8865 2.4813 H 1 noname 0.0583 59 H22 17.2948 -9.0464 2.3643 H 1 noname 0.0582 60 H23 15.7268 -8.9134 3.1913 H 1 noname 0.0582 61 H24 16.2388 -8.1514 -0.9877 H 1 noname 0.0310 62 H25 17.2238 -9.3594 -0.1137 H 1 noname 0.0310 63 H26 15.2458 -12.0144 -1.1177 H 1 noname 0.2105 64 H27 6.7615 -8.3493 -4.5846 H 1 noname 0.2117 65 H28 9.0806 -6.3582 -6.5017 H 1 noname 0.0266 66 H29 7.5985 -7.1742 -7.0207 H 1 noname 0.0266 67 H30 7.6135 -6.2622 -5.5017 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