@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3189 74 78 1 SMALL USER_CHARGES @ATOM 1 S1 9.8421 -1.7684 -6.1989 S 1 noname -0.1167 2 O1 9.8100 -0.3054 -6.8188 O.2 1 noname -0.1983 3 O2 8.8980 -2.9452 -6.7038 O.2 1 noname -0.1983 4 N1 11.4529 -2.2343 -6.3279 N.3 1 noname 0.0026 5 C1 9.4550 -1.5343 -4.5219 C.2 1 noname 0.0246 6 C2 11.8369 -3.4192 -7.0068 C.3 1 noname 0.0528 7 C3 10.4289 -1.6943 -3.5189 C.2 1 noname 0.0258 8 C4 8.1370 -1.1973 -4.1639 C.2 1 noname 0.0173 9 C5 12.3718 -4.4221 -5.9728 C.3 1 noname 0.0737 10 C6 12.9158 -3.1042 -8.0627 C.3 1 noname -0.0088 11 C7 10.0899 -1.5302 -2.1609 C.2 1 noname -0.0184 12 C8 7.7880 -1.0183 -2.8159 C.2 1 noname -0.0223 13 O3 11.3577 -4.6351 -4.9878 O.3 1 noname -0.2059 14 C9 12.4637 -2.1081 -9.0576 C.2 1 noname -0.0661 15 C10 8.7579 -1.1822 -1.8059 C.2 1 noname -0.0158 16 C11 11.0528 -1.7222 -1.1479 C.2 1 noname -0.0446 17 C12 11.6126 -5.3340 -3.8818 C.2 1 noname 0.0943 18 C13 13.0827 -0.8442 -9.1385 C.2 1 noname -0.0476 19 C14 11.4037 -2.4111 -9.9365 C.2 1 noname -0.0476 20 C15 8.4188 -1.0182 -0.4489 C.2 1 noname -0.0423 21 C16 10.6987 -1.5701 0.2030 C.2 1 noname -0.0567 22 O4 12.6665 -5.9479 -3.7787 O.2 1 noname -0.2574 23 C17 10.7156 -5.2760 -2.8318 C.2 1 noname 0.0281 24 C18 12.6486 0.1027 -10.0824 C.2 1 noname -0.0312 25 C19 10.9687 -1.4650 -10.8804 C.2 1 noname -0.0312 26 C20 9.3847 -1.2161 0.5521 C.2 1 noname -0.0565 27 C21 11.1295 -5.5129 -1.5048 C.2 1 noname 0.0192 28 C22 9.3696 -4.9239 -3.0617 C.2 1 noname 0.0192 29 C23 11.5936 -0.2081 -10.9563 C.2 1 noname -0.0019 30 C24 10.2295 -5.3799 -0.4338 C.2 1 noname 0.0604 31 C25 8.4656 -4.7839 -1.9947 C.2 1 noname 0.0604 32 O5 11.1866 0.7028 -11.8673 O.3 1 noname -0.2861 33 O6 10.6844 -5.6028 0.8211 O.3 1 noname -0.2755 34 C26 8.8856 -5.0088 -0.6638 C.2 1 noname 0.0529 35 O7 7.2016 -4.3939 -2.2757 O.3 1 noname -0.2755 36 C27 8.0186 -4.8438 0.4042 C.2 1 noname 0.1031 37 O8 8.3535 -4.1357 1.3442 O.2 1 noname -0.2873 38 C28 6.7956 -5.4817 0.4922 C.2 1 noname 0.0562 39 C29 6.7625 -6.8716 0.7492 C.2 1 noname 0.0517 40 C30 5.5746 -4.7727 0.3462 C.2 1 noname 0.0411 41 O9 7.9074 -7.5755 0.9103 O.3 1 noname -0.2772 42 C31 5.5355 -7.5485 0.8503 C.2 1 noname 0.0017 43 C32 5.5355 -3.4177 0.1103 C.2 1 noname 0.0947 44 C33 4.3506 -5.4676 0.4423 C.2 1 noname -0.0086 45 C34 4.3305 -6.8475 0.6963 C.2 1 noname -0.0188 46 O10 4.9765 -2.9657 -0.8775 O.2 1 noname -0.2580 47 O11 6.0305 -2.5687 0.9893 O.3 1 noname -0.2180 48 H1 12.1308 -1.6903 -5.9008 H 1 noname 0.1446 49 H2 10.9708 -3.8651 -7.4957 H 1 noname 0.0506 50 H3 11.3818 -1.9482 -3.7808 H 1 noname 0.0645 51 H4 7.4290 -1.0833 -4.8898 H 1 noname 0.0639 52 H5 12.6157 -5.3670 -6.4618 H 1 noname 0.0590 53 H6 13.2697 -4.0181 -5.5008 H 1 noname 0.0590 54 H7 13.1807 -4.0261 -8.5826 H 1 noname 0.0333 55 H8 13.8077 -2.7431 -7.5467 H 1 noname 0.0333 56 H9 6.8250 -0.7772 -2.5759 H 1 noname 0.0629 57 H10 12.0117 -1.9831 -1.3858 H 1 noname 0.0629 58 H11 13.8486 -0.6081 -8.5075 H 1 noname 0.0626 59 H12 10.9447 -3.3210 -9.8895 H 1 noname 0.0626 60 H13 7.4678 -0.7611 -0.1798 H 1 noname 0.0629 61 H14 11.3957 -1.7201 0.9330 H 1 noname 0.0622 62 H15 13.1015 1.0157 -10.1324 H 1 noname 0.0650 63 H16 10.2007 -1.6930 -11.5113 H 1 noname 0.0650 64 H17 9.1287 -1.1111 1.5331 H 1 noname 0.0622 65 H18 12.0984 -5.7689 -1.3108 H 1 noname 0.0658 66 H19 9.0446 -4.7429 -4.0127 H 1 noname 0.0658 67 H20 10.4516 0.4028 -12.4422 H 1 noname 0.2181 68 H21 11.6334 -5.8387 0.8771 H 1 noname 0.2182 69 H22 7.0246 -4.2169 -3.2236 H 1 noname 0.2182 70 H23 7.7794 -8.5223 1.1273 H 1 noname 0.2182 71 H24 5.5185 -8.5514 1.0383 H 1 noname 0.0650 72 H25 3.4665 -4.9676 0.3313 H 1 noname 0.0631 73 H26 3.4395 -7.3394 0.7734 H 1 noname 0.0623 74 H27 5.9094 -1.6317 0.7364 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 48 1 7 5 7 2 8 5 8 1 9 6 9 1 10 6 10 1 11 6 49 1 12 7 11 1 13 7 50 1 14 8 12 2 15 8 51 1 16 9 13 1 17 9 52 1 18 9 53 1 19 10 14 1 20 10 54 1 21 10 55 1 22 11 15 1 23 11 16 2 24 12 15 1 25 12 56 1 26 13 17 1 27 14 18 2 28 14 19 1 29 15 20 2 30 16 21 1 31 16 57 1 32 17 22 2 33 17 23 1 34 18 24 1 35 18 58 1 36 19 25 2 37 19 59 1 38 20 26 1 39 20 60 1 40 21 26 2 41 21 61 1 42 23 27 2 43 23 28 1 44 24 29 2 45 24 62 1 46 25 29 1 47 25 63 1 48 26 64 1 49 27 30 1 50 27 65 1 51 28 31 2 52 28 66 1 53 29 32 1 54 30 33 1 55 30 34 2 56 31 35 1 57 31 34 1 58 32 67 1 59 33 68 1 60 34 36 1 61 35 69 1 62 36 37 2 63 36 38 1 64 38 39 2 65 38 40 1 66 39 41 1 67 39 42 1 68 40 43 1 69 40 44 2 70 41 70 1 71 42 45 2 72 42 71 1 73 43 46 2 74 43 47 1 75 44 45 1 76 44 72 1 77 45 73 1 78 47 74 1 @SUBSTRUCTURE 1 noname 1