@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443652 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.4039 -23.6445 0.5231 O.3 1 noname -0.3196 2 C1 4.7138 -23.3734 0.3602 C.2 1 noname 0.1563 3 C2 2.8078 -22.4345 0.5271 C.2 1 noname 0.1130 4 N1 4.8958 -22.0484 0.2722 N.2 1 noname -0.1357 5 N2 5.7097 -24.2784 0.2992 N.3 1 noname -0.0406 6 N3 3.7398 -21.4794 0.3742 N.2 1 noname -0.1261 7 C3 1.4308 -22.2044 0.6702 C.2 1 noname 0.0057 8 C4 5.5057 -25.6853 0.4062 C.3 1 noname 0.0397 9 C5 0.4108 -23.1414 0.8272 C.2 1 noname 0.0020 10 C6 0.7988 -20.9594 0.6792 C.2 1 noname -0.0618 11 C7 6.0016 -26.3493 -0.8216 C.2 1 noname -0.0472 12 C8 6.2276 -26.2183 1.6622 C.3 1 noname -0.0359 13 C9 -0.7871 -22.4383 0.9263 C.2 1 noname 0.0650 14 C10 0.4018 -24.5443 0.8953 C.2 1 noname -0.0246 15 N4 -0.5271 -21.1273 0.8343 N.3 1 noname -0.0016 16 C11 7.3506 -26.2263 -1.2186 C.2 1 noname -0.0522 17 C12 5.1266 -27.1222 -1.6146 C.2 1 noname -0.0522 18 C13 5.6046 -25.6483 2.9443 C.3 1 noname -0.0636 19 N5 -1.9701 -23.0793 1.0873 N.2 1 noname -0.2522 20 C14 -0.8342 -25.2002 1.0623 C.2 1 noname -0.0520 21 C15 7.8155 -26.8622 -2.3825 C.2 1 noname -0.0592 22 C16 5.5906 -27.7592 -2.7785 C.2 1 noname -0.0592 23 C17 -2.0172 -24.4372 1.1573 C.2 1 noname -0.0029 24 C18 6.9355 -27.6302 -3.1625 C.2 1 noname -0.0613 25 H1 6.6147 -23.9523 0.1822 H 1 noname 0.1324 26 H2 4.4417 -25.9073 0.5303 H 1 noname 0.0520 27 H3 1.2668 -20.0574 0.5843 H 1 noname 0.0797 28 H4 6.1436 -27.3062 1.6953 H 1 noname 0.0283 29 H5 7.2836 -25.9463 1.6353 H 1 noname 0.0283 30 H6 1.2657 -25.0822 0.8253 H 1 noname 0.0630 31 H7 -1.1871 -20.4183 0.8723 H 1 noname 0.1537 32 H8 7.9985 -25.6702 -0.6595 H 1 noname 0.0626 33 H9 4.1476 -27.2232 -1.3455 H 1 noname 0.0626 34 H10 6.0986 -26.0862 3.8113 H 1 noname 0.0231 35 H11 5.7316 -24.5662 2.9693 H 1 noname 0.0231 36 H12 4.5415 -25.8892 2.9763 H 1 noname 0.0231 37 H13 -0.8732 -26.2182 1.1143 H 1 noname 0.0639 38 H14 8.7925 -26.7672 -2.6605 H 1 noname 0.0622 39 H15 4.9495 -28.3161 -3.3444 H 1 noname 0.0622 40 H16 -2.9152 -24.9061 1.2784 H 1 noname 0.0839 41 H17 7.2714 -28.0921 -4.0074 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 25 1 10 7 9 1 11 7 10 2 12 8 11 1 13 8 12 1 14 8 26 1 15 9 13 2 16 9 14 1 17 10 15 1 18 10 27 1 19 11 16 2 20 11 17 1 21 12 18 1 22 12 28 1 23 12 29 1 24 13 19 1 25 13 15 1 26 14 20 2 27 14 30 1 28 15 31 1 29 16 21 1 30 16 32 1 31 17 22 2 32 17 33 1 33 18 34 1 34 18 35 1 35 18 36 1 36 19 23 2 37 20 23 1 38 20 37 1 39 21 24 2 40 21 38 1 41 22 24 1 42 22 39 1 43 23 40 1 44 24 41 1 @SUBSTRUCTURE 1 noname 1