@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442321 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 10.4692 -6.7089 -7.4951 O.3 1 noname -0.2764 2 C1 9.6812 -6.6478 -6.3821 C.2 1 noname 0.0090 3 C2 10.8811 -7.9488 -8.0770 C.3 1 noname 0.0423 4 C3 9.1922 -7.7807 -5.7011 C.2 1 noname -0.0224 5 C4 9.3482 -5.3728 -5.8981 C.2 1 noname -0.0224 6 C5 8.3862 -7.6347 -4.5601 C.2 1 noname -0.0240 7 C6 8.5431 -5.2288 -4.7561 C.2 1 noname -0.0240 8 C7 8.0392 -6.3547 -4.0601 C.2 1 noname -0.0417 9 C8 7.2242 -6.1707 -2.9021 C.2 1 noname 0.0162 10 N1 7.0962 -4.9227 -2.3801 N.2 1 noname -0.2377 11 C9 6.5292 -7.2146 -2.2491 C.2 1 noname -0.0121 12 C10 6.3551 -4.6187 -1.2881 C.2 1 noname 0.0215 13 C11 5.7482 -6.9636 -1.1021 C.2 1 noname -0.0133 14 C12 5.6451 -5.6416 -0.6031 C.2 1 noname 0.0069 15 C13 6.2721 -3.2987 -0.8141 C.2 1 noname -0.0043 16 C14 5.0622 -8.1105 -0.4551 C.3 1 noname 0.0153 17 C15 4.8652 -5.2995 0.5328 C.2 1 noname -0.0267 18 C16 5.5071 -2.9817 0.3048 C.2 1 noname -0.0819 19 C17 6.8430 -2.1157 -1.2630 C.2 1 noname -0.0271 20 N2 5.6081 -8.4244 0.8218 N.3 1 noname 0.0183 21 C18 4.7921 -3.9706 0.9948 C.2 1 noname -0.0395 22 N3 5.6031 -1.6637 0.5338 N.3 1 noname -0.0761 23 C19 6.4050 -1.1158 -0.3980 C.2 1 noname -0.1091 24 N4 4.9511 -8.3824 1.9338 N.2 1 noname -0.2520 25 C20 6.8610 -8.8394 1.0738 C.2 1 noname -0.0073 26 C21 5.7980 -8.7643 2.9017 C.2 1 noname 0.0762 27 N5 6.9999 -9.0563 2.3868 N.2 1 noname -0.1976 28 H1 11.5040 -7.7397 -8.9459 H 1 noname 0.0535 29 H2 11.4610 -8.5297 -7.3590 H 1 noname 0.0535 30 H3 10.0101 -8.5237 -8.3969 H 1 noname 0.0535 31 H4 9.4231 -8.7176 -6.0321 H 1 noname 0.0650 32 H5 9.6941 -4.5418 -6.3790 H 1 noname 0.0650 33 H6 8.0642 -8.4826 -4.0951 H 1 noname 0.0630 34 H7 8.3241 -4.2838 -4.4381 H 1 noname 0.0630 35 H8 6.5842 -8.1695 -2.6011 H 1 noname 0.0649 36 H9 5.1332 -9.0054 -1.0771 H 1 noname 0.0541 37 H10 4.0012 -7.8744 -0.3511 H 1 noname 0.0541 38 H11 4.3391 -6.0154 1.0328 H 1 noname 0.0630 39 H12 7.4610 -2.0007 -2.0669 H 1 noname 0.0643 40 H13 4.2301 -3.7336 1.8128 H 1 noname 0.0642 41 H14 5.1671 -1.1837 1.2548 H 1 noname 0.1522 42 H15 6.6510 -0.1288 -0.4610 H 1 noname 0.0789 43 H16 7.5929 -8.9703 0.3749 H 1 noname 0.1030 44 H17 5.5590 -8.8263 3.8917 H 1 noname 0.1079 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 28 1 6 3 29 1 7 3 30 1 8 4 6 1 9 4 31 1 10 5 7 2 11 5 32 1 12 6 8 2 13 6 33 1 14 7 8 1 15 7 34 1 16 8 9 1 17 9 10 2 18 9 11 1 19 10 12 1 20 11 13 2 21 11 35 1 22 12 14 1 23 12 15 2 24 13 16 1 25 13 14 1 26 14 17 2 27 15 18 1 28 15 19 1 29 16 20 1 30 16 36 1 31 16 37 1 32 17 21 1 33 17 38 1 34 18 22 1 35 18 21 2 36 19 23 2 37 19 39 1 38 20 24 1 39 20 25 1 40 21 40 1 41 22 23 1 42 22 41 1 43 23 42 1 44 24 26 2 45 25 27 2 46 25 43 1 47 26 27 1 48 26 44 1 @SUBSTRUCTURE 1 noname 1