@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439947 77 83 1 SMALL USER_CHARGES @ATOM 1 S1 9.9962 -6.0256 0.6283 S.3 1 noname -0.1998 2 C1 8.2642 -5.9566 0.5364 C.2 1 noname 0.0381 3 C2 10.0222 -4.3366 0.2604 C.2 1 noname 0.0198 4 C3 7.4271 -7.0715 0.7614 C.2 1 noname 0.0011 5 C4 7.7392 -4.6956 0.2044 C.2 1 noname 0.0191 6 C5 8.7651 -3.7535 0.0545 C.2 1 noname 0.0013 7 C6 11.2011 -3.5806 0.1655 C.2 1 noname -0.0230 8 C7 7.9541 -8.3305 1.1485 C.2 1 noname 0.0090 9 C8 6.0351 -6.8954 0.6065 C.2 1 noname -0.0248 10 C9 6.3411 -4.5255 0.0645 C.2 1 noname 0.0055 11 C10 8.6831 -2.3795 -0.2593 C.2 1 noname -0.0373 12 C11 11.1161 -2.2106 -0.1394 C.2 1 noname -0.0523 13 C12 8.8070 -8.4594 2.2715 C.2 1 noname 0.0537 14 C13 7.6120 -9.4934 0.4215 C.2 1 noname -0.0200 15 C14 5.5010 -5.6404 0.2676 C.2 1 noname -0.0214 16 N1 5.8071 -3.3095 -0.2104 N.3 1 noname -0.1316 17 C15 9.8600 -1.6124 -0.3523 C.2 1 noname -0.0549 18 O1 9.1200 -7.3543 3.0266 O.3 1 noname -0.1934 19 C16 9.3270 -9.7223 2.6446 C.2 1 noname 0.0217 20 C17 8.1240 -10.7483 0.7886 C.2 1 noname -0.0510 21 C18 4.9180 -3.0344 -1.1953 C.2 1 noname 0.1367 22 C19 9.9710 -7.3823 4.1076 C.2 1 noname -0.0514 23 C20 10.1819 -9.7822 3.7716 C.2 1 noname 0.0918 24 C21 8.9809 -10.8632 1.8936 C.2 1 noname -0.0099 25 O2 4.4709 -3.9133 -1.9673 O.2 1 noname -0.2709 26 C22 4.5050 -1.6394 -1.3823 C.3 1 noname 0.0729 27 N2 10.2409 -6.1862 4.7277 N.3 1 noname -0.1049 28 C23 10.5059 -8.6202 4.4947 C.2 1 noname 0.0683 29 O3 10.6779 -10.8672 4.1497 O.2 1 noname -0.2932 30 N3 5.6759 -0.7643 -1.6152 N.3 1 noname -0.2923 31 C24 9.6569 -4.9642 4.2548 C.3 1 noname 0.0286 32 C25 11.1148 -6.0152 5.8527 C.3 1 noname 0.0286 33 C26 5.2909 0.6486 -1.4442 C.3 1 noname 0.0116 34 C27 6.2279 -0.9543 -2.9732 C.3 1 noname 0.0116 35 C28 10.7788 -3.9891 3.8669 C.3 1 noname 0.0599 36 C29 12.2358 -5.0322 5.4778 C.3 1 noname 0.0599 37 C30 6.5208 1.5466 -1.6332 C.3 1 noname 0.0112 38 C31 7.4478 -0.0453 -3.1851 C.3 1 noname 0.0112 39 O4 11.6658 -3.8261 4.9719 O.3 1 noname -0.3786 40 N4 7.0777 1.3727 -2.9891 N.3 1 noname -0.2984 41 C32 8.2507 2.2587 -3.1491 C.3 1 noname 0.0216 42 C33 8.7136 2.3388 -4.6110 C.3 1 noname 0.0559 43 O5 9.7246 3.3288 -4.7319 O.3 1 noname -0.3949 44 H1 12.1090 -4.0195 0.3195 H 1 noname 0.0637 45 H2 5.3960 -7.6774 0.7586 H 1 noname 0.0630 46 H3 7.7880 -1.9245 -0.4213 H 1 noname 0.0629 47 H4 11.9660 -1.6506 -0.2083 H 1 noname 0.0623 48 H5 6.9940 -9.4313 -0.3893 H 1 noname 0.0630 49 H6 4.4890 -5.5383 0.1816 H 1 noname 0.0639 50 H7 6.1370 -2.5564 0.3025 H 1 noname 0.1371 51 H8 9.8020 -0.6194 -0.5762 H 1 noname 0.0622 52 H9 7.8729 -11.5772 0.2506 H 1 noname 0.0623 53 H10 9.3479 -11.7822 2.1497 H 1 noname 0.0631 54 H11 3.9909 -1.3254 -0.4723 H 1 noname 0.0527 55 H12 3.8059 -1.5653 -2.2182 H 1 noname 0.0527 56 H13 11.1318 -8.7012 5.2927 H 1 noname 0.0702 57 H14 9.0658 -4.5191 5.0568 H 1 noname 0.0459 58 H15 9.0068 -5.1001 3.3898 H 1 noname 0.0459 59 H16 10.5428 -5.5902 6.6798 H 1 noname 0.0459 60 H17 11.5748 -6.9361 6.2018 H 1 noname 0.0459 61 H18 4.8998 0.8036 -0.4372 H 1 noname 0.0444 62 H19 4.5248 0.9247 -2.1701 H 1 noname 0.0444 63 H20 5.4718 -0.7183 -3.7241 H 1 noname 0.0444 64 H21 6.5468 -1.9893 -3.1051 H 1 noname 0.0444 65 H22 10.3488 -3.0241 3.5979 H 1 noname 0.0580 66 H23 11.3288 -4.3871 3.0139 H 1 noname 0.0580 67 H24 12.8347 -4.8071 6.3608 H 1 noname 0.0580 68 H25 12.8747 -5.4821 4.7169 H 1 noname 0.0580 69 H26 6.2158 2.5846 -1.4941 H 1 noname 0.0443 70 H27 7.2697 1.2927 -0.8811 H 1 noname 0.0443 71 H28 8.2327 -0.3302 -2.4841 H 1 noname 0.0443 72 H29 7.8088 -0.1992 -4.2010 H 1 noname 0.0443 73 H30 7.9807 3.2678 -2.8350 H 1 noname 0.0454 74 H31 9.0777 1.9108 -2.5260 H 1 noname 0.0454 75 H32 9.1196 1.3798 -4.9309 H 1 noname 0.0576 76 H33 7.8696 2.6068 -5.2469 H 1 noname 0.0576 77 H34 10.0705 3.4458 -5.6419 H 1 noname 0.2100 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 44 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 45 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 46 1 22 12 17 1 23 12 47 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 48 1 28 15 49 1 29 16 21 1 30 16 50 1 31 17 51 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 52 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 53 1 44 26 30 1 45 26 54 1 46 26 55 1 47 27 31 1 48 27 32 1 49 28 56 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 57 1 54 31 58 1 55 32 36 1 56 32 59 1 57 32 60 1 58 33 37 1 59 33 61 1 60 33 62 1 61 34 38 1 62 34 63 1 63 34 64 1 64 35 39 1 65 35 65 1 66 35 66 1 67 36 39 1 68 36 67 1 69 36 68 1 70 37 40 1 71 37 69 1 72 37 70 1 73 38 40 1 74 38 71 1 75 38 72 1 76 40 41 1 77 41 42 1 78 41 73 1 79 41 74 1 80 42 43 1 81 42 75 1 82 42 76 1 83 43 77 1 @SUBSTRUCTURE 1 noname 1