@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439875 79 85 1 SMALL USER_CHARGES @ATOM 1 S1 7.9313 -6.7569 0.5394 S.3 1 noname -0.1999 2 C1 6.2082 -6.6219 0.6864 C.2 1 noname 0.0381 3 C2 7.9723 -5.0689 0.1714 C.2 1 noname 0.0197 4 C3 5.3681 -7.7009 1.0385 C.2 1 noname 0.0010 5 C4 5.6911 -5.3428 0.4205 C.2 1 noname 0.0190 6 C5 6.7212 -4.4398 0.1295 C.2 1 noname 0.0012 7 C6 9.1552 -4.3508 -0.0664 C.2 1 noname -0.0230 8 C7 5.9041 -8.9738 1.3525 C.2 1 noname 0.0090 9 C8 3.9761 -7.4708 1.0836 C.2 1 noname -0.0248 10 C9 4.2971 -5.1188 0.4885 C.2 1 noname 0.0055 11 C10 6.6461 -3.0607 -0.1624 C.2 1 noname -0.0374 12 C11 9.0792 -2.9757 -0.3494 C.2 1 noname -0.0524 13 C12 6.8860 -9.1268 2.3616 C.2 1 noname 0.0537 14 C13 5.4610 -10.1218 0.6596 C.2 1 noname -0.0200 15 C14 3.4480 -6.1967 0.8116 C.2 1 noname -0.0215 16 N1 3.7610 -3.9077 0.2176 N.3 1 noname -0.1347 17 C15 7.8281 -2.3336 -0.3973 C.2 1 noname -0.0550 18 O1 7.2900 -8.0347 3.0937 O.3 1 noname -0.1934 19 C16 7.4460 -10.3948 2.6417 C.2 1 noname 0.0217 20 C17 6.0059 -11.3858 0.9416 C.2 1 noname -0.0510 21 C18 3.1660 -3.1026 1.1296 C.2 1 noname 0.1298 22 C19 8.2480 -8.0877 4.0788 C.2 1 noname -0.0514 23 C20 8.4379 -10.4737 3.6478 C.2 1 noname 0.0918 24 C21 7.0009 -11.5227 1.9227 C.2 1 noname -0.0099 25 O2 3.0280 -3.4406 2.3287 O.2 1 noname -0.2757 26 C22 2.7289 -1.7656 0.7097 C.3 1 noname 0.0343 27 N2 8.5669 -6.9106 4.7108 N.3 1 noname -0.1049 28 C23 8.8349 -9.3307 4.3638 C.2 1 noname 0.0683 29 O3 8.9929 -11.5617 3.9249 O.2 1 noname -0.2932 30 C24 1.5719 -1.8105 -0.3062 C.3 1 noname 0.0066 31 C25 7.9299 -5.6816 4.3369 C.3 1 noname 0.0286 32 C26 9.5459 -6.7636 5.7499 C.3 1 noname 0.0286 33 N3 1.8748 -2.6275 -1.5012 N.3 1 noname -0.3002 34 C27 8.9999 -4.6915 3.8539 C.3 1 noname 0.0599 35 C28 10.6179 -5.7605 5.2939 C.3 1 noname 0.0599 36 C29 2.8938 -1.9964 -2.3631 C.3 1 noname 0.0111 37 C30 0.6447 -2.8315 -2.2881 C.3 1 noname 0.0111 38 O4 9.9978 -4.5495 4.8640 O.3 1 noname -0.3786 39 C31 3.2007 -2.9144 -3.5581 C.3 1 noname 0.0111 40 C32 0.9407 -3.7584 -3.4741 C.3 1 noname 0.0111 41 N4 1.9776 -3.1723 -4.3471 N.3 1 noname -0.3010 42 C33 2.2416 -4.1083 -5.4610 C.3 1 noname -0.0045 43 C34 3.1216 -3.4812 -6.5510 C.3 1 noname -0.0524 44 H1 10.0602 -4.8218 -0.0313 H 1 noname 0.0637 45 H2 3.3360 -8.2278 1.3316 H 1 noname 0.0630 46 H3 5.7530 -2.5747 -0.1993 H 1 noname 0.0629 47 H4 9.9332 -2.4427 -0.5173 H 1 noname 0.0623 48 H5 4.7469 -10.0428 -0.0663 H 1 noname 0.0630 49 H6 2.4379 -6.0527 0.8567 H 1 noname 0.0639 50 H7 3.8600 -3.5646 -0.6833 H 1 noname 0.1371 51 H8 7.7781 -1.3346 -0.6013 H 1 noname 0.0622 52 H9 5.6798 -12.2057 0.4297 H 1 noname 0.0623 53 H10 7.3939 -12.4457 2.1137 H 1 noname 0.0631 54 H11 3.5769 -1.2315 0.2798 H 1 noname 0.0374 55 H12 2.3889 -1.2115 1.5847 H 1 noname 0.0374 56 H13 9.5488 -9.4266 5.0809 H 1 noname 0.0702 57 H14 1.3268 -0.7914 -0.6091 H 1 noname 0.0435 58 H15 0.7018 -2.2325 0.2008 H 1 noname 0.0435 59 H16 7.4308 -5.2585 5.2099 H 1 noname 0.0459 60 H17 7.1868 -5.7985 3.5469 H 1 noname 0.0459 61 H18 9.0558 -6.3675 6.6399 H 1 noname 0.0459 62 H19 10.0409 -7.6905 6.0260 H 1 noname 0.0459 63 H20 8.5398 -3.7234 3.6560 H 1 noname 0.0580 64 H21 9.4558 -5.0665 2.9370 H 1 noname 0.0580 65 H22 11.1918 -6.1915 4.4720 H 1 noname 0.0580 66 H23 11.2908 -5.5454 6.1250 H 1 noname 0.0580 67 H24 3.8177 -1.8453 -1.8061 H 1 noname 0.0443 68 H25 2.5367 -1.0313 -2.7281 H 1 noname 0.0443 69 H26 0.2667 -1.8764 -2.6581 H 1 noname 0.0443 70 H27 -0.1192 -3.3004 -1.6661 H 1 noname 0.0443 71 H28 3.9457 -2.4193 -4.1801 H 1 noname 0.0443 72 H29 3.6136 -3.8543 -3.1861 H 1 noname 0.0443 73 H30 0.0196 -3.8943 -4.0441 H 1 noname 0.0443 74 H31 1.2696 -4.7274 -3.0951 H 1 noname 0.0443 75 H32 2.7226 -5.0142 -5.0880 H 1 noname 0.0427 76 H33 1.2946 -4.3862 -5.9270 H 1 noname 0.0427 77 H34 3.1635 -4.1542 -7.4080 H 1 noname 0.0243 78 H35 2.6955 -2.5271 -6.8629 H 1 noname 0.0243 79 H36 4.1325 -3.3241 -6.1780 H 1 noname 0.0243 @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 57 1 52 30 58 1 53 31 34 1 54 31 59 1 55 31 60 1 56 32 35 1 57 32 61 1 58 32 62 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 63 1 63 34 64 1 64 35 38 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 39 41 1 74 39 71 1 75 39 72 1 76 40 41 1 77 40 73 1 78 40 74 1 79 41 42 1 80 42 43 1 81 42 75 1 82 42 76 1 83 43 77 1 84 43 78 1 85 43 79 1 @SUBSTRUCTURE 1 noname 1