@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447644 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 9.6611 -5.7174 2.4093 O.2 1 noname -0.2740 2 C1 8.5891 -5.1243 2.1493 C.2 1 noname 0.1036 3 N1 7.5191 -5.8032 1.5804 N.3 1 noname -0.1243 4 C2 8.5191 -3.7464 2.4613 C.2 1 noname 0.0463 5 C3 6.3222 -5.1132 1.3114 C.2 1 noname 0.0014 6 C4 7.7051 -7.2191 1.2874 C.3 1 noname 0.0227 7 C5 9.6099 -3.0434 3.0253 C.2 1 noname -0.0163 8 C6 7.3281 -3.0674 2.1894 C.2 1 noname 0.0050 9 C7 6.2151 -3.7213 1.6155 C.2 1 noname -0.0302 10 C8 5.1832 -5.7372 0.7405 C.2 1 noname -0.0224 11 C9 8.8210 -7.4801 0.2515 C.3 1 noname -0.0342 12 C10 7.9370 -8.0690 2.5564 C.3 1 noname -0.0342 13 C11 10.8108 -2.8753 2.3064 C.2 1 noname 0.0273 14 C12 9.5329 -2.4894 4.3193 C.2 1 noname -0.0085 15 C13 5.0081 -3.0252 1.3376 C.2 1 noname 0.0111 16 C14 4.0172 -5.0072 0.4836 C.2 1 noname 0.0258 17 C15 8.8789 -8.9759 -0.0973 C.3 1 noname -0.0252 18 C16 8.0100 -9.5609 2.1965 C.3 1 noname -0.0252 19 N2 11.8458 -2.1973 2.8614 N.2 1 noname -0.2207 20 C17 10.6238 -1.7934 4.8653 C.2 1 noname 0.0102 21 N3 3.9712 -3.6962 0.7866 N.2 1 noname -0.2780 22 C18 4.7391 -1.5973 1.5866 C.3 1 noname 0.0360 23 N4 2.9412 -5.5911 -0.0612 N.3 1 noname -0.1187 24 C19 9.1258 -9.8159 1.1665 C.3 1 noname 0.0578 25 C20 11.7957 -1.6553 4.1064 C.2 1 noname 0.0665 26 O2 9.1638 -11.1887 0.7796 O.3 1 noname -0.3757 27 O3 12.8506 -0.9823 4.6394 O.3 1 noname -0.2437 28 C21 9.5897 -12.1486 1.7446 C.3 1 noname 0.0702 29 C22 14.0595 -0.8523 3.8885 C.3 1 noname 0.0440 30 C23 9.6787 -13.5235 1.0787 C.3 1 noname 0.0666 31 O4 10.1126 -14.4874 2.0287 O.3 1 noname -0.3938 32 H1 6.8241 -7.6561 0.8355 H 1 noname 0.0476 33 H2 7.2810 -2.0744 2.4134 H 1 noname 0.0638 34 H3 5.1701 -6.7221 0.4995 H 1 noname 0.0673 35 H4 8.6099 -6.9120 -0.6553 H 1 noname 0.0284 36 H5 9.7949 -7.1820 0.6345 H 1 noname 0.0284 37 H6 7.1100 -7.9110 3.2494 H 1 noname 0.0284 38 H7 8.8669 -7.7920 3.0504 H 1 noname 0.0284 39 H8 10.9118 -3.2603 1.3665 H 1 noname 0.0846 40 H9 8.6809 -2.5903 4.8743 H 1 noname 0.0631 41 H10 9.6898 -9.1459 -0.8052 H 1 noname 0.0293 42 H11 7.9379 -9.2789 -0.5572 H 1 noname 0.0293 43 H12 7.0540 -9.8848 1.7825 H 1 noname 0.0293 44 H13 8.2139 -10.1278 3.1045 H 1 noname 0.0293 45 H14 10.5647 -1.3933 5.8023 H 1 noname 0.0667 46 H15 5.5770 -1.0643 2.0256 H 1 noname 0.0296 47 H16 4.4851 -1.1173 0.6407 H 1 noname 0.0296 48 H17 3.8871 -1.5112 2.2616 H 1 noname 0.0296 49 H18 2.9581 -6.5340 -0.2852 H 1 noname 0.1257 50 H19 2.1452 -5.0641 -0.2322 H 1 noname 0.1257 51 H20 10.0888 -9.5328 1.5955 H 1 noname 0.0602 52 H21 10.5716 -11.8726 2.1326 H 1 noname 0.0590 53 H22 8.8747 -12.1966 2.5666 H 1 noname 0.0590 54 H23 14.7804 -0.2813 4.4745 H 1 noname 0.0535 55 H24 14.4774 -1.8372 3.6746 H 1 noname 0.0535 56 H25 13.8675 -0.3263 2.9526 H 1 noname 0.0535 57 H26 8.6977 -13.8074 0.6958 H 1 noname 0.0587 58 H27 10.3906 -13.4825 0.2538 H 1 noname 0.0587 59 H28 10.1965 -15.3963 1.6728 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 6 32 1 13 7 13 2 14 7 14 1 15 8 9 1 16 8 33 1 17 9 15 1 18 10 16 2 19 10 34 1 20 11 17 1 21 11 35 1 22 11 36 1 23 12 18 1 24 12 37 1 25 12 38 1 26 13 19 1 27 13 39 1 28 14 20 2 29 14 40 1 30 15 21 2 31 15 22 1 32 16 23 1 33 16 21 1 34 17 24 1 35 17 41 1 36 17 42 1 37 18 24 1 38 18 43 1 39 18 44 1 40 19 25 2 41 20 25 1 42 20 45 1 43 22 46 1 44 22 47 1 45 22 48 1 46 23 49 1 47 23 50 1 48 24 26 1 49 24 51 1 50 25 27 1 51 26 28 1 52 27 29 1 53 28 30 1 54 28 52 1 55 28 53 1 56 29 54 1 57 29 55 1 58 29 56 1 59 30 31 1 60 30 57 1 61 30 58 1 62 31 59 1 @SUBSTRUCTURE 1 noname 1