@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443153 70 72 1 SMALL USER_CHARGES @ATOM 1 S1 9.6502 -21.0190 -3.8162 S 1 noname 0.0434 2 O1 8.3682 -21.9459 -3.6731 O.2 1 noname -0.1927 3 O2 9.5772 -19.4321 -3.7821 O.2 1 noname -0.1927 4 C1 10.4651 -21.5539 -5.3360 C.3 1 noname 0.0694 5 C2 10.7181 -21.4669 -2.4382 C.3 1 noname 0.0459 6 C3 11.8970 -21.0149 -5.4270 C.3 1 noname 0.0115 7 N1 11.8719 -19.5489 -5.4779 N.3 1 noname -0.3145 8 C4 13.1738 -18.9929 -5.0829 C.3 1 noname 0.0044 9 C5 13.1468 -17.4470 -5.1428 C.3 1 noname 0.0243 10 C6 12.0918 -16.8980 -4.2298 C.2 1 noname -0.0504 11 C7 12.9568 -17.0560 -6.6287 C.3 1 noname -0.0546 12 C8 14.5357 -16.9200 -4.7198 C.3 1 noname -0.0546 13 C9 12.1397 -17.1939 -2.8489 C.2 1 noname -0.0433 14 C10 11.0258 -16.0990 -4.6978 C.2 1 noname -0.0549 15 C11 11.1688 -16.7059 -1.9499 C.2 1 noname -0.0182 16 C12 10.0498 -15.6090 -3.8208 C.2 1 noname -0.0328 17 C13 10.1228 -15.8940 -2.4478 C.2 1 noname -0.0183 18 C14 11.2727 -17.0269 -0.6049 C.2 1 noname -0.0420 19 N2 9.1848 -15.3429 -1.6458 N.3 1 noname -0.1274 20 C15 12.2686 -16.4988 0.1240 C.2 1 noname -0.0645 21 C16 10.2887 -17.9318 -0.0329 C.3 1 noname -0.0270 22 C17 9.4367 -14.3109 -0.8098 C.2 1 noname 0.1184 23 C18 12.4726 -16.7668 1.5269 C.3 1 noname -0.0293 24 C19 10.6346 -18.4327 1.3819 C.3 1 noname -0.0437 25 O3 10.5756 -13.7999 -0.7088 O.2 1 noname -0.2593 26 C20 8.4058 -13.8179 -0.0088 C.2 1 noname 0.0167 27 C21 11.2196 -17.3036 2.2479 C.3 1 noname -0.0316 28 N3 7.1348 -14.2598 -0.0008 N.2 1 noname -0.1876 29 N4 8.5517 -12.8389 0.8940 N.3 1 noname 0.0350 30 C22 11.6155 -17.8626 3.6269 C.3 1 noname -0.0596 31 C23 10.1896 -16.1777 2.4690 C.3 1 noname -0.0596 32 C24 6.4828 -13.5409 0.9271 C.2 1 noname 0.0621 33 C25 7.3777 -12.6479 1.5011 C.2 1 noname 0.0075 34 C26 7.1397 -11.7989 2.4490 C.1 1 noname 0.0796 35 N5 6.9356 -11.0439 3.2900 N.1 1 noname -0.1742 36 H1 9.8871 -21.2069 -6.1919 H 1 noname 0.0476 37 H2 10.4971 -22.6438 -5.3490 H 1 noname 0.0476 38 H3 11.6600 -20.9259 -2.5121 H 1 noname 0.0426 39 H4 10.2251 -21.2039 -1.5032 H 1 noname 0.0426 40 H5 10.9070 -22.5398 -2.4601 H 1 noname 0.0426 41 H6 12.3679 -21.3938 -6.3349 H 1 noname 0.0440 42 H7 12.4629 -21.3658 -4.5640 H 1 noname 0.0440 43 H8 11.1999 -19.2209 -4.7799 H 1 noname 0.1222 44 H9 13.9447 -19.3668 -5.7558 H 1 noname 0.0436 45 H10 13.4147 -19.3208 -4.0699 H 1 noname 0.0436 46 H11 13.7436 -17.5059 -7.2326 H 1 noname 0.0240 47 H12 13.0047 -15.9720 -6.7447 H 1 noname 0.0240 48 H13 11.9938 -17.4159 -6.9946 H 1 noname 0.0240 49 H14 14.5476 -15.8290 -4.7448 H 1 noname 0.0240 50 H15 15.2956 -17.2959 -5.4057 H 1 noname 0.0240 51 H16 14.7856 -17.2559 -3.7128 H 1 noname 0.0240 52 H17 12.8977 -17.7759 -2.4908 H 1 noname 0.0632 53 H18 10.9488 -15.8600 -5.6867 H 1 noname 0.0626 54 H19 9.2948 -15.0240 -4.1857 H 1 noname 0.0639 55 H20 8.2768 -15.6809 -1.6997 H 1 noname 0.1375 56 H21 12.9255 -15.8948 -0.3129 H 1 noname 0.0579 57 H22 10.1837 -18.8087 -0.6748 H 1 noname 0.0316 58 H23 9.3227 -17.4258 0.0100 H 1 noname 0.0316 59 H24 13.2775 -17.4987 1.6100 H 1 noname 0.0315 60 H25 12.7955 -15.8478 2.0180 H 1 noname 0.0315 61 H26 11.3735 -19.2326 1.2980 H 1 noname 0.0275 62 H27 9.7367 -18.8356 1.8519 H 1 noname 0.0275 63 H28 9.3766 -12.3649 1.0831 H 1 noname 0.1552 64 H29 10.7385 -18.2815 4.1219 H 1 noname 0.0236 65 H30 12.0244 -17.0626 4.2459 H 1 noname 0.0236 66 H31 12.3674 -18.6434 3.5120 H 1 noname 0.0236 67 H32 10.6305 -15.3886 3.0790 H 1 noname 0.0236 68 H33 9.3106 -16.5726 2.9780 H 1 noname 0.0236 69 H34 9.8855 -15.7526 1.5161 H 1 noname 0.0236 70 H35 5.4968 -13.6458 1.1712 H 1 noname 0.0868 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 36 1 7 4 37 1 8 5 38 1 9 5 39 1 10 5 40 1 11 6 7 1 12 6 41 1 13 6 42 1 14 7 8 1 15 7 43 1 16 8 9 1 17 8 44 1 18 8 45 1 19 9 10 1 20 9 11 1 21 9 12 1 22 10 13 2 23 10 14 1 24 11 46 1 25 11 47 1 26 11 48 1 27 12 49 1 28 12 50 1 29 12 51 1 30 13 15 1 31 13 52 1 32 14 16 2 33 14 53 1 34 15 17 2 35 15 18 1 36 16 17 1 37 16 54 1 38 17 19 1 39 18 20 2 40 18 21 1 41 19 22 1 42 19 55 1 43 20 23 1 44 20 56 1 45 21 24 1 46 21 57 1 47 21 58 1 48 22 25 2 49 22 26 1 50 23 27 1 51 23 59 1 52 23 60 1 53 24 27 1 54 24 61 1 55 24 62 1 56 26 28 2 57 26 29 1 58 27 30 1 59 27 31 1 60 28 32 1 61 29 33 1 62 29 63 1 63 30 64 1 64 30 65 1 65 30 66 1 66 31 67 1 67 31 68 1 68 31 69 1 69 32 33 2 70 32 70 1 71 33 34 1 72 34 35 3 @SUBSTRUCTURE 1 noname 1