@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443154 68 70 1 SMALL USER_CHARGES @ATOM 1 O1 19.2557 -26.3046 1.4242 O.2 1 noname -0.2593 2 C1 20.2156 -25.7845 0.8083 C.2 1 noname 0.1184 3 N1 20.2486 -25.7205 -0.5476 N.3 1 noname -0.1274 4 C2 21.2746 -25.2555 1.5553 C.2 1 noname 0.0167 5 C3 19.2846 -26.2074 -1.3695 C.2 1 noname -0.0183 6 N2 22.3915 -24.6975 1.0493 N.2 1 noname -0.1876 7 N3 21.3235 -25.2195 2.8973 N.3 1 noname 0.0350 8 C4 17.9415 -25.7534 -1.3435 C.2 1 noname -0.0182 9 C5 19.6625 -27.1974 -2.2965 C.2 1 noname -0.0328 10 C6 23.1404 -24.3114 2.0964 C.2 1 noname 0.0621 11 C7 22.4645 -24.6304 3.2663 C.2 1 noname 0.0075 12 C8 17.5075 -24.7574 -0.4815 C.2 1 noname -0.0420 13 C9 17.0075 -26.3383 -2.2244 C.2 1 noname -0.0433 14 C10 18.7175 -27.7633 -3.1654 C.2 1 noname -0.0549 15 C11 22.8434 -24.3964 4.4823 C.1 1 noname 0.0796 16 C12 18.0455 -23.5263 -0.5584 C.2 1 noname -0.0645 17 C13 16.4565 -25.0813 0.4715 C.3 1 noname -0.0270 18 C14 17.3685 -27.3533 -3.1363 C.2 1 noname -0.0504 19 N4 23.1734 -24.1933 5.5623 N.1 1 noname -0.1742 20 C15 17.6514 -22.4203 0.2785 C.3 1 noname -0.0293 21 C16 16.2135 -24.0043 1.5425 C.3 1 noname -0.0437 22 C17 16.3134 -27.9702 -4.0053 C.3 1 noname 0.0243 23 C18 16.2644 -22.5952 0.9295 C.3 1 noname -0.0316 24 C19 15.2264 -28.6412 -3.1283 C.3 1 noname 0.0045 25 C20 15.6454 -26.8832 -4.8762 C.3 1 noname -0.0546 26 C21 16.8464 -29.0341 -4.9952 C.3 1 noname -0.0546 27 C22 16.0774 -21.5462 2.0415 C.3 1 noname -0.0596 28 C23 15.1454 -22.4032 -0.1153 C.3 1 noname -0.0596 29 N5 15.8264 -29.6441 -2.2342 N.3 1 noname -0.3135 30 C24 14.9283 -29.9900 -1.1252 C.3 1 noname 0.0188 31 C25 15.6233 -31.0240 -0.2332 C.3 1 noname 0.0588 32 O2 15.9292 -32.1860 -1.0012 O.3 1 noname -0.3832 33 C26 16.7412 -33.1709 -0.3701 C.3 1 noname 0.0356 34 H1 21.0385 -25.3364 -0.9585 H 1 noname 0.1375 35 H2 20.6365 -25.5544 3.4943 H 1 noname 0.1552 36 H3 20.6315 -27.5233 -2.3304 H 1 noname 0.0639 37 H4 24.0514 -23.8544 2.0344 H 1 noname 0.0868 38 H5 16.0365 -26.0203 -2.1974 H 1 noname 0.0632 39 H6 19.0245 -28.4872 -3.8124 H 1 noname 0.0626 40 H7 18.7684 -23.3523 -1.2164 H 1 noname 0.0579 41 H8 16.7125 -26.0063 0.9915 H 1 noname 0.0316 42 H9 15.5225 -25.2433 -0.0674 H 1 noname 0.0316 43 H10 18.4054 -22.3093 1.0596 H 1 noname 0.0315 44 H11 17.6444 -21.5093 -0.3213 H 1 noname 0.0315 45 H12 16.9894 -24.0882 2.3055 H 1 noname 0.0275 46 H13 15.2424 -24.1723 2.0085 H 1 noname 0.0275 47 H14 14.7154 -27.8791 -2.5362 H 1 noname 0.0436 48 H15 14.4864 -29.1291 -3.7652 H 1 noname 0.0436 49 H16 14.8954 -27.3401 -5.5242 H 1 noname 0.0240 50 H17 16.3964 -26.3912 -5.4962 H 1 noname 0.0240 51 H18 15.1504 -26.1362 -4.2552 H 1 noname 0.0240 52 H19 17.5933 -28.5921 -5.6562 H 1 noname 0.0240 53 H20 16.0244 -29.4131 -5.6082 H 1 noname 0.0240 54 H21 17.2894 -29.8731 -4.4582 H 1 noname 0.0240 55 H22 15.1083 -21.6842 2.5226 H 1 noname 0.0236 56 H23 16.1223 -20.5422 1.6166 H 1 noname 0.0236 57 H24 16.8633 -21.6512 2.7906 H 1 noname 0.0236 58 H25 15.1923 -21.3922 -0.5242 H 1 noname 0.0236 59 H26 14.1723 -22.5502 0.3546 H 1 noname 0.0236 60 H27 15.2563 -23.1152 -0.9322 H 1 noname 0.0236 61 H28 15.9733 -30.4950 -2.7812 H 1 noname 0.1223 62 H29 14.7163 -29.0980 -0.5322 H 1 noname 0.0451 63 H30 13.9953 -30.4030 -1.5082 H 1 noname 0.0451 64 H31 16.5432 -30.5890 0.1637 H 1 noname 0.0579 65 H32 14.9662 -31.2910 0.5947 H 1 noname 0.0579 66 H33 16.8611 -34.0198 -1.0431 H 1 noname 0.0529 67 H34 17.7221 -32.7509 -0.1461 H 1 noname 0.0529 68 H35 16.2701 -33.5088 0.5538 H 1 noname 0.0529 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 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 35 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 36 1 17 10 11 2 18 10 37 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 38 1 24 14 18 1 25 14 39 1 26 15 19 3 27 16 20 1 28 16 40 1 29 17 21 1 30 17 41 1 31 17 42 1 32 18 22 1 33 20 23 1 34 20 43 1 35 20 44 1 36 21 23 1 37 21 45 1 38 21 46 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 47 1 46 24 48 1 47 25 49 1 48 25 50 1 49 25 51 1 50 26 52 1 51 26 53 1 52 26 54 1 53 27 55 1 54 27 56 1 55 27 57 1 56 28 58 1 57 28 59 1 58 28 60 1 59 29 30 1 60 29 61 1 61 30 31 1 62 30 62 1 63 30 63 1 64 31 32 1 65 31 64 1 66 31 65 1 67 32 33 1 68 33 66 1 69 33 67 1 70 33 68 1 @SUBSTRUCTURE 1 noname 1