@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3844 27 29 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0338 0.5143 -4.0338 O.2 1 noname -0.1420 2 N1 -4.3458 0.9063 -2.9407 N.2 1 noname -0.0017 3 O2 -5.4628 1.3483 -2.8367 O.3 1 noname -0.1420 4 C1 -3.4948 0.8583 -1.8727 C.2 1 noname 0.0771 5 C2 -2.1829 0.3484 -1.9806 C.2 1 noname 0.0681 6 C3 -3.8919 1.3264 -0.5956 C.2 1 noname 0.0300 7 N2 -1.5489 -0.1335 -3.0576 N.2 1 noname -0.2089 8 C4 -1.3109 0.2884 -0.8926 C.2 1 noname -0.0242 9 C5 -3.0149 1.2884 0.5073 C.2 1 noname -0.0235 10 C6 -0.3189 -0.4804 -2.6415 C.2 1 noname -0.0132 11 N3 -0.1459 -0.2444 -1.3215 N.3 1 noname 0.0080 12 C7 -1.7149 0.7715 0.3654 C.2 1 noname -0.0119 13 C8 0.9959 -0.5124 -0.6095 C.2 1 noname -0.0233 14 C9 2.2689 -0.2524 -1.1664 C.2 1 noname -0.0532 15 C10 0.9369 -1.0784 0.6845 C.2 1 noname -0.0532 16 C11 3.4438 -0.5333 -0.4494 C.2 1 noname -0.0616 17 C12 2.1098 -1.3593 1.4055 C.2 1 noname -0.0616 18 C13 3.3638 -1.0853 0.8396 C.2 1 noname -0.0836 19 H1 -4.8299 1.7064 -0.4656 H 1 noname 0.0647 20 H2 -3.3249 1.6394 1.4134 H 1 noname 0.0624 21 H3 0.3879 -0.8874 -3.2565 H 1 noname 0.1019 22 H4 -1.0800 0.7585 1.1634 H 1 noname 0.0643 23 H5 2.3448 0.1536 -2.0994 H 1 noname 0.0642 24 H6 0.0348 -1.3043 1.1035 H 1 noname 0.0642 25 H7 4.3548 -0.3363 -0.8644 H 1 noname 0.0623 26 H8 2.0488 -1.7683 2.3396 H 1 noname 0.0623 27 H9 4.2168 -1.2913 1.3606 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 19 1 10 7 10 2 11 8 11 1 12 8 12 2 13 9 12 1 14 9 20 1 15 10 11 1 16 10 21 1 17 11 13 1 18 12 22 1 19 13 14 2 20 13 15 1 21 14 16 1 22 14 23 1 23 15 17 2 24 15 24 1 25 16 18 2 26 16 25 1 27 17 18 1 28 17 26 1 29 18 27 1 @SUBSTRUCTURE 1 noname 1