@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3927 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7911 1.2332 2.1147 O.3 1 noname -0.2720 2 C1 -2.4912 1.3112 1.7017 C.2 1 noname 0.0196 3 C2 -4.2621 0.1892 2.9717 C.3 1 noname 0.0661 4 C3 -1.4842 0.4113 2.1198 C.2 1 noname 0.0239 5 C4 -2.1642 2.3593 0.8138 C.2 1 noname -0.0109 6 C5 -5.7631 0.3913 3.2218 C.3 1 noname 0.0217 7 C6 -0.1813 0.5813 1.6288 C.2 1 noname 0.0184 8 C7 -0.8503 2.5173 0.3289 C.2 1 noname -0.0190 9 N1 -6.2842 -0.5456 4.2398 N.3 1 noname -0.3070 10 N2 0.9176 -0.1315 1.8959 N.2 1 noname -0.2396 11 C8 0.1386 1.6033 0.7389 C.2 1 noname -0.0539 12 C9 -7.6582 -0.1555 4.6038 C.3 1 noname -0.0135 13 C10 -6.2922 -1.9345 3.7399 C.3 1 noname -0.0135 14 C11 1.9005 0.4444 1.1800 C.2 1 noname -0.0346 15 N3 1.4555 1.4984 0.4569 N.3 1 noname -0.0190 16 C12 2.2225 2.2665 -0.3819 C.2 1 noname -0.0236 17 C13 3.5404 2.6305 -0.0208 C.2 1 noname -0.0547 18 C14 1.7334 2.6935 -1.6378 C.2 1 noname -0.0547 19 C15 4.3374 3.4075 -0.8788 C.2 1 noname -0.0619 20 C16 2.5274 3.4725 -2.4978 C.2 1 noname -0.0619 21 C17 3.8293 3.8306 -2.1167 C.2 1 noname -0.0850 22 H1 -4.0972 -0.7776 2.4948 H 1 noname 0.0585 23 H2 -3.7352 0.2223 3.9278 H 1 noname 0.0585 24 H3 -1.6903 -0.3475 2.7678 H 1 noname 0.0673 25 H4 -2.8883 3.0143 0.5189 H 1 noname 0.0650 26 H5 -5.9032 1.4143 3.5748 H 1 noname 0.0454 27 H6 -6.3042 0.2693 2.2808 H 1 noname 0.0454 28 H7 -0.6283 3.2863 -0.3020 H 1 noname 0.0644 29 H8 -8.0422 -0.8285 5.3719 H 1 noname 0.0394 30 H9 -7.6603 0.8594 5.0019 H 1 noname 0.0394 31 H10 -8.3122 -0.1985 3.7309 H 1 noname 0.0394 32 H11 -6.7552 -2.5894 4.4799 H 1 noname 0.0394 33 H12 -6.8523 -2.0015 2.8059 H 1 noname 0.0394 34 H13 -5.2723 -2.2785 3.5739 H 1 noname 0.0394 35 H14 2.8644 0.1065 1.1790 H 1 noname 0.1019 36 H15 3.9233 2.3365 0.8781 H 1 noname 0.0642 37 H16 0.7974 2.4245 -1.9418 H 1 noname 0.0642 38 H17 5.2853 3.6645 -0.6007 H 1 noname 0.0623 39 H18 2.1583 3.7726 -3.3997 H 1 noname 0.0623 40 H19 4.4073 4.3956 -2.7407 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 1 6 3 22 1 7 3 23 1 8 4 7 1 9 4 24 1 10 5 8 2 11 5 25 1 12 6 9 1 13 6 26 1 14 6 27 1 15 7 10 1 16 7 11 2 17 8 11 1 18 8 28 1 19 9 12 1 20 9 13 1 21 10 14 2 22 11 15 1 23 12 29 1 24 12 30 1 25 12 31 1 26 13 32 1 27 13 33 1 28 13 34 1 29 14 15 1 30 14 35 1 31 15 16 1 32 16 17 2 33 16 18 1 34 17 19 1 35 17 36 1 36 18 20 2 37 18 37 1 38 19 21 2 39 19 38 1 40 20 21 1 41 20 39 1 42 21 40 1 @SUBSTRUCTURE 1 noname 1