@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446168 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 9.0409 -13.5386 3.6797 O.2 1 noname -0.2922 2 C1 7.9268 -13.1846 3.2347 C.2 1 noname 0.0279 3 N1 6.8618 -13.7606 3.8078 N.3 1 noname -0.0838 4 C2 7.8358 -12.2775 2.1557 C.2 1 noname 0.0326 5 C3 8.9118 -11.8095 1.4057 C.2 1 noname 0.0009 6 C4 6.7137 -11.6985 1.5497 C.2 1 noname 0.0553 7 N2 8.4388 -11.0414 0.4028 N.3 1 noname -0.0137 8 N3 10.2038 -12.1044 1.6328 N.3 1 noname -0.1242 9 N4 7.1467 -10.9854 0.4958 N.2 1 noname -0.3383 10 C5 5.3466 -11.7384 1.9048 C.2 1 noname -0.0254 11 C6 9.1978 -10.3793 -0.6232 C.3 1 noname -0.0124 12 C7 4.3706 -11.8744 0.8938 C.2 1 noname -0.0080 13 C8 4.9236 -11.5684 3.2419 C.2 1 noname -0.0190 14 C9 9.9777 -11.4023 -1.4721 C.3 1 noname -0.0421 15 C10 8.2657 -9.6033 -1.5792 C.3 1 noname -0.0421 16 C11 10.1768 -9.3593 -0.0061 C.3 1 noname -0.0421 17 C12 2.9985 -11.8843 1.2138 C.2 1 noname 0.0077 18 C13 3.5575 -11.5793 3.5719 C.2 1 noname -0.0063 19 C14 2.5924 -11.7403 2.5649 C.2 1 noname 0.0432 20 C15 2.0024 -12.0313 0.2289 C.2 1 noname -0.0300 21 N5 1.2714 -11.7513 2.8760 N.2 1 noname -0.2467 22 C16 0.6453 -12.0372 0.5899 C.2 1 noname -0.0328 23 C17 0.2983 -11.8952 1.9420 C.2 1 noname -0.0054 24 H1 5.9677 -13.5785 3.4838 H 1 noname 0.1274 25 H2 6.9937 -14.3846 4.5378 H 1 noname 0.1274 26 H3 10.4418 -12.6784 2.3798 H 1 noname 0.1256 27 H4 10.8948 -11.7454 1.0568 H 1 noname 0.1256 28 H5 4.6605 -11.9733 -0.0821 H 1 noname 0.0636 29 H6 5.6076 -11.4263 3.9869 H 1 noname 0.0630 30 H7 10.4857 -10.8933 -2.2921 H 1 noname 0.0253 31 H8 10.7237 -11.9163 -0.8671 H 1 noname 0.0253 32 H9 9.2867 -12.1383 -1.8851 H 1 noname 0.0253 33 H10 8.8506 -9.1032 -2.3511 H 1 noname 0.0253 34 H11 7.5656 -10.2922 -2.0551 H 1 noname 0.0253 35 H12 7.7016 -8.8542 -1.0201 H 1 noname 0.0253 36 H13 10.6907 -8.8142 -0.7991 H 1 noname 0.0253 37 H14 9.6257 -8.6512 0.6129 H 1 noname 0.0253 38 H15 10.9208 -9.8643 0.6079 H 1 noname 0.0253 39 H16 3.2684 -11.4633 4.5440 H 1 noname 0.0645 40 H17 2.2594 -12.1363 -0.7541 H 1 noname 0.0630 41 H18 -0.0787 -12.1442 -0.1210 H 1 noname 0.0638 42 H19 -0.6827 -11.8982 2.2231 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 24 1 5 3 25 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 26 1 15 8 27 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 15 1 20 11 16 1 21 12 17 1 22 12 28 1 23 13 18 2 24 13 29 1 25 14 30 1 26 14 31 1 27 14 32 1 28 15 33 1 29 15 34 1 30 15 35 1 31 16 36 1 32 16 37 1 33 16 38 1 34 17 19 1 35 17 20 2 36 18 19 1 37 18 39 1 38 19 21 2 39 20 22 1 40 20 40 1 41 21 23 1 42 22 23 2 43 22 41 1 44 23 42 1 @SUBSTRUCTURE 1 noname 1