@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443162 73 76 1 SMALL USER_CHARGES @ATOM 1 O1 17.2936 -9.3421 -3.4963 O.2 1 noname -0.2593 2 C1 16.0795 -9.6171 -3.6333 C.2 1 noname 0.1185 3 N1 15.5595 -10.8000 -3.2362 N.3 1 noname -0.1265 4 C2 15.2325 -8.6610 -4.1942 C.2 1 noname 0.0167 5 C3 16.3055 -11.7750 -2.6752 C.2 1 noname -0.0125 6 N2 13.9095 -8.8010 -4.3942 N.2 1 noname -0.1876 7 N3 15.6265 -7.4430 -4.5932 N.3 1 noname 0.0350 8 C4 16.5714 -11.8010 -1.2891 C.2 1 noname -0.0153 9 C5 16.8554 -12.7580 -3.5111 C.2 1 noname -0.0299 10 C6 13.4764 -7.6409 -4.9172 C.2 1 noname 0.0621 11 C7 14.5604 -6.7749 -5.0341 C.2 1 noname 0.0075 12 C8 16.0304 -10.8529 -0.4351 C.2 1 noname -0.0417 13 C9 17.4144 -12.8119 -0.7721 C.2 1 noname -0.0345 14 C10 17.6964 -13.7559 -2.9821 C.2 1 noname -0.0462 15 C11 14.5473 -5.5589 -5.4631 C.1 1 noname 0.0796 16 C12 16.7263 -9.7348 -0.1681 C.2 1 noname -0.0645 17 C13 14.7103 -11.0978 0.1169 C.3 1 noname -0.0270 18 C14 17.9933 -13.7999 -1.6040 C.2 1 noname -0.0431 19 N4 14.5423 -4.4739 -5.8431 N.1 1 noname -0.1742 20 C15 16.2523 -8.6847 0.6999 C.3 1 noname -0.0293 21 C16 14.3043 -10.1277 1.2409 C.3 1 noname -0.0437 22 C17 18.8623 -14.8569 -0.9970 C.3 1 noname 0.0406 23 C18 14.7252 -8.6857 0.9130 C.3 1 noname -0.0316 24 N5 18.1192 -15.5398 0.1170 N.3 1 noname -0.2915 25 C19 19.3852 -15.8978 -2.0269 C.3 1 noname -0.0427 26 C20 20.1292 -14.1488 -0.4559 C.3 1 noname -0.0427 27 C21 14.3712 -7.7656 2.1020 C.3 1 noname -0.0596 28 C22 13.9992 -8.1646 -0.3459 C.3 1 noname -0.0596 29 C23 18.9221 -16.4968 0.9201 C.3 1 noname 0.0119 30 C24 16.8671 -16.2018 -0.3249 C.3 1 noname 0.0119 31 C25 18.1091 -17.0968 2.0791 C.3 1 noname 0.0111 32 C26 16.0841 -16.7827 0.8611 C.3 1 noname 0.0111 33 N6 16.9190 -17.7837 1.5482 N.3 1 noname -0.3010 34 C27 16.1799 -18.4557 2.6362 C.3 1 noname -0.0045 35 C28 15.2169 -19.5076 2.0683 C.3 1 noname -0.0524 36 H1 14.6104 -10.9560 -3.3712 H 1 noname 0.1375 37 H2 16.5364 -7.1029 -4.5451 H 1 noname 0.1552 38 H3 16.6604 -12.7449 -4.5181 H 1 noname 0.0639 39 H4 12.5094 -7.4309 -5.1691 H 1 noname 0.0868 40 H5 17.6083 -12.8318 0.2329 H 1 noname 0.0633 41 H6 18.0864 -14.4399 -3.6231 H 1 noname 0.0626 42 H7 17.6243 -9.6127 -0.5680 H 1 noname 0.0579 43 H8 14.6703 -12.1098 0.5299 H 1 noname 0.0316 44 H9 13.9733 -11.0298 -0.6840 H 1 noname 0.0316 45 H10 16.7502 -8.8027 1.6640 H 1 noname 0.0315 46 H11 16.5483 -7.7187 0.2830 H 1 noname 0.0315 47 H12 14.7952 -10.4377 2.1650 H 1 noname 0.0275 48 H13 13.2232 -10.1737 1.3899 H 1 noname 0.0275 49 H14 20.0102 -16.6448 -1.5409 H 1 noname 0.0252 50 H15 19.9932 -15.4038 -2.7879 H 1 noname 0.0252 51 H16 18.5542 -16.4078 -2.5219 H 1 noname 0.0252 52 H17 20.5872 -13.5407 -1.2399 H 1 noname 0.0252 53 H18 20.8712 -14.8827 -0.1299 H 1 noname 0.0252 54 H19 19.8782 -13.5077 0.3900 H 1 noname 0.0252 55 H20 13.2931 -7.7795 2.2721 H 1 noname 0.0236 56 H21 14.6831 -6.7436 1.8851 H 1 noname 0.0236 57 H22 14.8772 -8.1086 3.0011 H 1 noname 0.0236 58 H23 14.3171 -7.1426 -0.5569 H 1 noname 0.0236 59 H24 12.9211 -8.1736 -0.1788 H 1 noname 0.0236 60 H25 14.2311 -8.7886 -1.2049 H 1 noname 0.0236 61 H26 19.7881 -15.9957 1.3501 H 1 noname 0.0444 62 H27 19.2641 -17.3228 0.2941 H 1 noname 0.0444 63 H28 17.0931 -17.0117 -1.0179 H 1 noname 0.0444 64 H29 16.2101 -15.4867 -0.8259 H 1 noname 0.0444 65 H30 18.7400 -17.8207 2.6042 H 1 noname 0.0443 66 H31 17.8190 -16.3117 2.7762 H 1 noname 0.0443 67 H32 15.1760 -17.2477 0.4731 H 1 noname 0.0443 68 H33 15.8050 -15.9806 1.5452 H 1 noname 0.0443 69 H34 16.8849 -18.9776 3.2863 H 1 noname 0.0427 70 H35 15.6269 -17.7286 3.2313 H 1 noname 0.0427 71 H36 14.7108 -20.0146 2.8884 H 1 noname 0.0243 72 H37 14.4728 -19.0376 1.4263 H 1 noname 0.0243 73 H38 15.7848 -20.2386 1.4873 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 36 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 37 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 38 1 17 10 11 2 18 10 39 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 40 1 24 14 18 1 25 14 41 1 26 15 19 3 27 16 20 1 28 16 42 1 29 17 21 1 30 17 43 1 31 17 44 1 32 18 22 1 33 20 23 1 34 20 45 1 35 20 46 1 36 21 23 1 37 21 47 1 38 21 48 1 39 22 24 1 40 22 25 1 41 22 26 1 42 23 27 1 43 23 28 1 44 24 29 1 45 24 30 1 46 25 49 1 47 25 50 1 48 25 51 1 49 26 52 1 50 26 53 1 51 26 54 1 52 27 55 1 53 27 56 1 54 27 57 1 55 28 58 1 56 28 59 1 57 28 60 1 58 29 31 1 59 29 61 1 60 29 62 1 61 30 32 1 62 30 63 1 63 30 64 1 64 31 33 1 65 31 65 1 66 31 66 1 67 32 33 1 68 32 67 1 69 32 68 1 70 33 34 1 71 34 35 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 @SUBSTRUCTURE 1 noname 1