@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446439 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 16.5177 -14.3333 3.3748 O.3 1 noname -0.2666 2 C1 16.4336 -13.1842 2.6378 C.2 1 noname 0.0244 3 C2 15.3666 -15.0263 3.8639 C.3 1 noname 0.0424 4 C3 17.6326 -12.6101 2.1658 C.2 1 noname 0.0018 5 C4 15.2045 -12.5641 2.3228 C.2 1 noname -0.0186 6 O2 18.8516 -13.1601 2.4249 O.3 1 noname -0.2712 7 C5 17.5936 -11.4470 1.3788 C.2 1 noname -0.0229 8 C6 15.1595 -11.4000 1.5268 C.2 1 noname -0.0329 9 C7 19.3226 -13.2220 3.7730 C.3 1 noname 0.0424 10 C8 16.3655 -10.8410 1.0688 C.2 1 noname -0.0583 11 N1 14.0024 -10.7630 1.2119 N.3 1 noname 0.0004 12 C9 12.8433 -11.3470 0.8119 C.2 1 noname 0.0266 13 N2 12.7122 -12.7010 0.6729 N.2 1 noname -0.2879 14 C10 11.7432 -10.5149 0.5139 C.2 1 noname -0.0219 15 C11 11.5712 -13.3200 0.2649 C.2 1 noname 0.0019 16 C12 10.5581 -11.1319 0.0909 C.2 1 noname 0.0284 17 C13 10.4661 -12.5129 -0.0330 C.2 1 noname -0.0593 18 N3 9.3760 -10.5988 -0.2549 N.3 1 noname -0.0277 19 C14 9.1830 -12.8069 -0.4669 C.2 1 noname -0.0220 20 C15 8.5189 -11.5838 -0.5989 C.2 1 noname -0.0901 21 C16 7.1929 -11.3857 -1.0149 C.2 1 noname 0.0166 22 C17 6.2488 -12.3407 -1.3749 C.2 1 noname 0.0318 23 C18 6.5308 -10.1756 -1.1599 C.2 1 noname -0.0723 24 N4 5.1047 -11.7206 -1.7078 N.2 1 noname -0.2974 25 N5 5.2857 -10.4446 -1.5768 N.3 1 noname -0.0323 26 H1 15.6935 -15.9123 4.4079 H 1 noname 0.0535 27 H2 14.7985 -14.3872 4.5419 H 1 noname 0.0535 28 H3 14.7315 -15.3372 3.0329 H 1 noname 0.0535 29 H4 14.3345 -12.9631 2.6748 H 1 noname 0.0667 30 H5 18.4626 -11.0380 1.0328 H 1 noname 0.0651 31 H6 20.3296 -13.6380 3.7720 H 1 noname 0.0535 32 H7 19.3556 -12.2210 4.2061 H 1 noname 0.0535 33 H8 18.6815 -13.8600 4.3821 H 1 noname 0.0535 34 H9 16.3534 -9.9929 0.5008 H 1 noname 0.0640 35 H10 14.0204 -9.7929 1.2259 H 1 noname 0.1357 36 H11 11.8042 -9.4998 0.6020 H 1 noname 0.0676 37 H12 11.5271 -14.3360 0.1790 H 1 noname 0.0847 38 H13 9.1680 -9.6517 -0.2569 H 1 noname 0.1528 39 H14 8.8020 -13.7349 -0.6539 H 1 noname 0.0650 40 H15 6.3947 -13.3507 -1.3848 H 1 noname 0.0863 41 H16 6.9177 -9.2475 -0.9818 H 1 noname 0.0813 42 H17 4.6096 -9.7715 -1.7568 H 1 noname 0.1747 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 26 1 6 3 27 1 7 3 28 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 29 1 12 6 9 1 13 7 10 2 14 7 30 1 15 8 11 1 16 8 10 1 17 9 31 1 18 9 32 1 19 9 33 1 20 10 34 1 21 11 12 1 22 11 35 1 23 12 13 2 24 12 14 1 25 13 15 1 26 14 16 2 27 14 36 1 28 15 17 2 29 15 37 1 30 16 18 1 31 16 17 1 32 17 19 1 33 18 20 1 34 18 38 1 35 19 20 2 36 19 39 1 37 20 21 1 38 21 22 1 39 21 23 2 40 22 24 2 41 22 40 1 42 23 25 1 43 23 41 1 44 24 25 1 45 25 42 1 @SUBSTRUCTURE 1 noname 1