@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443126 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 35.3737 -10.6412 -2.4281 S 1 noname -0.0692 2 O1 35.1817 -12.1721 -2.8100 O.2 1 noname -0.1949 3 O2 35.8236 -10.0592 -1.0180 O.2 1 noname -0.1949 4 N1 36.4566 -10.0162 -3.5450 N.3 1 noname -0.0088 5 C1 33.8087 -9.8282 -2.7840 C.3 1 noname 0.0752 6 C2 32.7417 -10.3521 -1.8090 C.3 1 noname -0.0102 7 C3 31.4266 -9.7361 -2.0679 C.2 1 noname -0.0512 8 C4 30.8906 -8.7921 -1.1709 C.2 1 noname -0.0398 9 C5 30.6956 -10.0901 -3.2179 C.2 1 noname -0.0515 10 C6 29.6456 -8.1810 -1.4198 C.2 1 noname -0.0168 11 C7 29.4486 -9.4990 -3.4718 C.2 1 noname -0.0314 12 C8 28.9255 -8.5380 -2.5858 C.2 1 noname -0.0129 13 C9 29.1665 -7.2460 -0.5148 C.2 1 noname -0.0419 14 N2 27.7395 -7.9660 -2.9007 N.3 1 noname -0.1265 15 C10 29.7495 -6.0360 -0.4478 C.2 1 noname -0.0645 16 C11 28.0575 -7.6180 0.3431 C.3 1 noname -0.0270 17 C12 27.6185 -6.6930 -3.3486 C.2 1 noname 0.1185 18 C13 29.3505 -4.9980 0.4702 C.3 1 noname -0.0293 19 C14 27.7915 -6.6350 1.4981 C.3 1 noname -0.0437 20 O3 28.6134 -5.9459 -3.5076 O.2 1 noname -0.2593 21 C15 26.3484 -6.1779 -3.6236 C.2 1 noname 0.0167 22 C16 27.9254 -5.1759 1.0312 C.3 1 noname -0.0316 23 N3 25.1804 -6.8328 -3.4745 N.2 1 noname -0.1876 24 N4 26.1164 -4.9299 -4.0545 N.3 1 noname 0.0350 25 C17 27.7174 -4.2289 2.2283 C.3 1 noname -0.0596 26 C18 26.8674 -4.8309 -0.0356 C.3 1 noname -0.0596 27 C19 24.2104 -5.9698 -3.8195 C.2 1 noname 0.0621 28 C20 24.7984 -4.7648 -4.1865 C.2 1 noname 0.0075 29 C21 24.2004 -3.6878 -4.5784 C.1 1 noname 0.0796 30 N5 23.6753 -2.7267 -4.9284 N.1 1 noname -0.1742 31 H1 36.6826 -9.0742 -3.5269 H 1 noname 0.1400 32 H2 36.8766 -10.6081 -4.1869 H 1 noname 0.1400 33 H3 33.5236 -10.0432 -3.8130 H 1 noname 0.0480 34 H4 33.9286 -8.7512 -2.6600 H 1 noname 0.0480 35 H5 33.0746 -10.1321 -0.7930 H 1 noname 0.0329 36 H6 32.6636 -11.4361 -1.9089 H 1 noname 0.0329 37 H7 31.4175 -8.5400 -0.3328 H 1 noname 0.0632 38 H8 31.0725 -10.7760 -3.8718 H 1 noname 0.0626 39 H9 28.9305 -9.7570 -4.3147 H 1 noname 0.0639 40 H10 26.9375 -8.5089 -2.8447 H 1 noname 0.1375 41 H11 30.5175 -5.8340 -1.0447 H 1 noname 0.0579 42 H12 28.2555 -8.5959 0.7881 H 1 noname 0.0316 43 H13 27.1535 -7.6979 -0.2627 H 1 noname 0.0316 44 H14 30.0644 -4.9969 1.2962 H 1 noname 0.0315 45 H15 29.4144 -4.0339 -0.0376 H 1 noname 0.0315 46 H16 28.5204 -6.8209 2.2892 H 1 noname 0.0275 47 H17 26.7915 -6.8099 1.8972 H 1 noname 0.0275 48 H18 26.7963 -4.2608 -4.2305 H 1 noname 0.1552 49 H19 26.7244 -4.3828 2.6533 H 1 noname 0.0236 50 H20 27.8044 -3.1929 1.9003 H 1 noname 0.0236 51 H21 28.4673 -4.4249 2.9953 H 1 noname 0.0236 52 H22 26.9854 -3.7939 -0.3505 H 1 noname 0.0236 53 H23 25.8674 -4.9639 0.3784 H 1 noname 0.0236 54 H24 26.9804 -5.4749 -0.9035 H 1 noname 0.0236 55 H25 23.2094 -6.1688 -3.8114 H 1 noname 0.0868 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 31 1 6 4 32 1 7 5 6 1 8 5 33 1 9 5 34 1 10 6 7 1 11 6 35 1 12 6 36 1 13 7 8 2 14 7 9 1 15 8 10 1 16 8 37 1 17 9 11 2 18 9 38 1 19 10 12 2 20 10 13 1 21 11 12 1 22 11 39 1 23 12 14 1 24 13 15 2 25 13 16 1 26 14 17 1 27 14 40 1 28 15 18 1 29 15 41 1 30 16 19 1 31 16 42 1 32 16 43 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 44 1 37 18 45 1 38 19 22 1 39 19 46 1 40 19 47 1 41 21 23 2 42 21 24 1 43 22 25 1 44 22 26 1 45 23 27 1 46 24 28 1 47 24 48 1 48 25 49 1 49 25 50 1 50 25 51 1 51 26 52 1 52 26 53 1 53 26 54 1 54 27 28 2 55 27 55 1 56 28 29 1 57 29 30 3 @SUBSTRUCTURE 1 noname 1