@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442757 80 85 1 SMALL USER_CHARGES @ATOM 1 O1 13.3858 -9.5102 4.9268 O.2 1 noname -0.2821 2 C1 14.0737 -9.6122 3.8849 C.2 1 noname 0.0565 3 N1 14.4327 -10.8281 3.4219 N.3 1 noname -0.0638 4 C2 14.4717 -8.4691 3.1789 C.2 1 noname 0.1116 5 C3 14.0527 -12.0561 4.0320 C.3 1 noname 0.0168 6 N2 15.1827 -8.4651 2.0390 N.2 1 noname -0.1089 7 C4 14.1927 -7.1481 3.4970 C.2 1 noname 0.0848 8 C5 12.5496 -12.3401 3.8760 C.3 1 noname -0.0244 9 C6 14.8106 -13.2110 3.3660 C.3 1 noname -0.0244 10 O2 15.3526 -7.2320 1.6390 O.3 1 noname -0.2854 11 C7 14.7646 -6.3651 2.5010 C.2 1 noname 0.1207 12 C8 12.1806 -12.5130 2.3951 C.3 1 noname 0.0000 13 C9 14.3876 -13.3750 1.8970 C.3 1 noname 0.0000 14 C10 14.7425 -4.9520 2.3510 C.2 1 noname 0.0196 15 N3 12.9325 -13.6240 1.7611 N.3 1 noname -0.3002 16 C11 14.4775 -4.0760 3.4371 C.2 1 noname 0.0513 17 C12 14.9995 -4.3800 1.0791 C.2 1 noname 0.0479 18 C13 12.5375 -13.7800 0.3302 C.3 1 noname 0.0100 19 O3 14.2585 -4.5399 4.7031 O.3 1 noname -0.2006 20 C14 14.4365 -2.6829 3.2391 C.2 1 noname -0.0013 21 O4 15.2625 -5.1449 -0.0068 O.3 1 noname -0.2766 22 C15 14.9695 -2.9869 0.8952 C.2 1 noname -0.0040 23 C16 13.3414 -14.8769 -0.4047 C.3 1 noname -0.0324 24 C17 11.0524 -14.1789 0.1722 C.3 1 noname -0.0324 25 C18 15.2055 -4.5289 5.6961 C.2 1 noname -0.0290 26 C19 14.6844 -2.1369 1.9732 C.2 1 noname 0.0298 27 C20 13.1444 -16.2368 0.2863 C.3 1 noname 0.0029 28 C21 10.7804 -15.5189 0.8783 C.3 1 noname 0.0029 29 C22 14.7984 -5.0088 6.9552 C.2 1 noname -0.0258 30 C23 16.5384 -4.0878 5.5342 C.2 1 noname -0.0258 31 O5 14.6514 -0.7978 1.7992 O.3 1 noname -0.2815 32 C24 11.6573 -16.6298 0.2784 C.3 1 noname 0.1684 33 C25 15.6963 -5.0418 8.0352 C.2 1 noname -0.0550 34 C26 17.4364 -4.1188 6.6142 C.2 1 noname -0.0550 35 O6 11.2333 -16.9158 -1.0535 O.3 1 noname -0.3474 36 O7 11.4813 -17.8428 1.0054 O.3 1 noname -0.3474 37 C27 17.0213 -4.5947 7.8733 C.2 1 noname -0.0391 38 C28 11.1122 -18.3207 -1.2094 C.3 1 noname 0.0737 39 C29 10.7643 -18.7697 0.2064 C.3 1 noname 0.0737 40 N4 17.8902 -4.6187 8.9173 N.3 1 noname -0.1416 41 C30 18.3022 -5.8686 9.4664 C.3 1 noname -0.0087 42 C31 18.3832 -3.3906 9.4524 C.3 1 noname -0.0087 43 H1 14.9896 -10.8621 2.6290 H 1 noname 0.1317 44 H2 14.3106 -12.0350 5.0920 H 1 noname 0.0470 45 H3 13.6476 -6.8281 4.2970 H 1 noname 0.0676 46 H4 12.3016 -13.2560 4.4120 H 1 noname 0.0295 47 H5 11.9696 -11.5210 4.3001 H 1 noname 0.0295 48 H6 14.5956 -14.1370 3.9011 H 1 noname 0.0295 49 H7 15.8836 -13.0200 3.4150 H 1 noname 0.0295 50 H8 11.1125 -12.7190 2.3681 H 1 noname 0.0431 51 H9 12.3725 -11.5800 1.8631 H 1 noname 0.0431 52 H10 14.6685 -12.4829 1.3341 H 1 noname 0.0431 53 H11 14.9495 -14.2239 1.5141 H 1 noname 0.0431 54 H12 12.6974 -12.8349 -0.1917 H 1 noname 0.0467 55 H13 14.2354 -2.0649 4.0261 H 1 noname 0.0678 56 H14 15.4154 -4.6449 -0.8357 H 1 noname 0.2182 57 H15 15.1524 -2.5909 -0.0277 H 1 noname 0.0677 58 H16 12.9874 -14.9519 -1.4336 H 1 noname 0.0284 59 H17 14.3994 -14.6249 -0.4386 H 1 noname 0.0284 60 H18 10.3954 -13.4109 0.5732 H 1 noname 0.0284 61 H19 10.8214 -14.2879 -0.8886 H 1 noname 0.0284 62 H20 13.4953 -16.1778 1.3173 H 1 noname 0.0322 63 H21 13.7213 -16.9968 -0.2395 H 1 noname 0.0322 64 H22 9.7303 -15.7848 0.7573 H 1 noname 0.0322 65 H23 10.9993 -15.4188 1.9423 H 1 noname 0.0322 66 H24 13.8404 -5.3358 7.0853 H 1 noname 0.0650 67 H25 16.8624 -3.7428 4.6312 H 1 noname 0.0650 68 H26 14.8403 -0.4988 0.8853 H 1 noname 0.2181 69 H27 15.3813 -5.3887 8.9423 H 1 noname 0.0640 70 H28 18.3953 -3.7957 6.4823 H 1 noname 0.0640 71 H29 10.3292 -18.5807 -1.9214 H 1 noname 0.0591 72 H30 12.0692 -18.7457 -1.5134 H 1 noname 0.0591 73 H31 11.0822 -19.7947 0.3965 H 1 noname 0.0591 74 H32 9.6932 -18.6587 0.3815 H 1 noname 0.0591 75 H33 19.0151 -5.7246 10.2794 H 1 noname 0.0398 76 H34 17.4401 -6.4106 9.8574 H 1 noname 0.0398 77 H35 18.7801 -6.4716 8.6924 H 1 noname 0.0398 78 H36 19.0461 -3.5696 10.2994 H 1 noname 0.0398 79 H37 18.9411 -2.8456 8.6894 H 1 noname 0.0398 80 H38 17.5491 -2.7746 9.7904 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 43 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 44 1 11 6 10 1 12 7 11 2 13 7 45 1 14 8 12 1 15 8 46 1 16 8 47 1 17 9 13 1 18 9 48 1 19 9 49 1 20 10 11 1 21 11 14 1 22 12 15 1 23 12 50 1 24 12 51 1 25 13 15 1 26 13 52 1 27 13 53 1 28 14 16 2 29 14 17 1 30 15 18 1 31 16 19 1 32 16 20 1 33 17 21 1 34 17 22 2 35 18 23 1 36 18 24 1 37 18 54 1 38 19 25 1 39 20 26 2 40 20 55 1 41 21 56 1 42 22 26 1 43 22 57 1 44 23 27 1 45 23 58 1 46 23 59 1 47 24 28 1 48 24 60 1 49 24 61 1 50 25 29 2 51 25 30 1 52 26 31 1 53 27 32 1 54 27 62 1 55 27 63 1 56 28 32 1 57 28 64 1 58 28 65 1 59 29 33 1 60 29 66 1 61 30 34 2 62 30 67 1 63 31 68 1 64 32 35 1 65 32 36 1 66 33 37 2 67 33 69 1 68 34 37 1 69 34 70 1 70 35 38 1 71 36 39 1 72 37 40 1 73 38 39 1 74 38 71 1 75 38 72 1 76 39 73 1 77 39 74 1 78 40 41 1 79 40 42 1 80 41 75 1 81 41 76 1 82 41 77 1 83 42 78 1 84 42 79 1 85 42 80 1 @SUBSTRUCTURE 1 noname 1