@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442319 38 41 1 SMALL USER_CHARGES @ATOM 1 O1 15.7491 -8.1153 0.8704 O.2 1 noname -0.2586 2 C1 16.2150 -6.9574 0.8484 C.2 1 noname 0.0900 3 O2 15.3590 -6.0043 1.2844 O.3 1 noname -0.2184 4 C2 17.5310 -6.6303 0.4064 C.2 1 noname 0.0249 5 C3 18.4959 -7.5682 -0.0694 C.2 1 noname 0.0440 6 C4 17.8849 -5.2593 0.4555 C.2 1 noname 0.0355 7 C5 19.7668 -7.0602 -0.4683 C.2 1 noname 0.0319 8 C6 18.2838 -8.9741 -0.1764 C.2 1 noname -0.0140 9 C7 19.1558 -4.8023 0.0446 C.2 1 noname 0.0312 10 N1 20.0327 -5.7372 -0.3943 N.2 1 noname -0.2096 11 C8 20.7517 -7.9402 -0.9473 C.2 1 noname -0.0006 12 C9 19.2798 -9.8461 -0.6583 C.2 1 noname -0.0352 13 C10 19.5598 -3.4343 0.0736 C.2 1 noname -0.0416 14 C11 20.5127 -9.3061 -1.0412 C.2 1 noname -0.0781 15 C12 22.0476 -7.7251 -1.3992 C.2 1 noname -0.0268 16 C13 18.6388 -2.3683 0.2167 C.2 1 noname -0.0234 17 C14 20.9297 -3.0993 -0.0522 C.2 1 noname -0.0234 18 N2 21.6096 -9.9060 -1.5272 N.3 1 noname -0.0753 19 C15 22.5526 -8.9730 -1.7532 C.2 1 noname -0.1090 20 C16 19.0687 -1.0303 0.2397 C.2 1 noname -0.0223 21 C17 21.3606 -1.7623 -0.0272 C.2 1 noname -0.0223 22 C18 20.4356 -0.7153 0.1187 C.2 1 noname 0.0095 23 O3 20.9275 0.5586 0.1348 O.3 1 noname -0.2764 24 C19 20.0835 1.7056 0.2679 C.3 1 noname 0.0423 25 H1 14.4870 -6.3583 1.5585 H 1 noname 0.2216 26 H2 17.2069 -4.5823 0.8065 H 1 noname 0.0654 27 H3 17.3998 -9.3961 0.0926 H 1 noname 0.0630 28 H4 19.1057 -10.8490 -0.7272 H 1 noname 0.0642 29 H5 22.5336 -6.8301 -1.4612 H 1 noname 0.0643 30 H6 17.6388 -2.5483 0.2947 H 1 noname 0.0630 31 H7 21.6326 -3.8323 -0.1582 H 1 noname 0.0630 32 H8 21.7056 -10.8579 -1.6911 H 1 noname 0.1522 33 H9 23.4855 -9.1520 -2.1251 H 1 noname 0.0789 34 H10 18.3777 -0.2873 0.3427 H 1 noname 0.0650 35 H11 22.3546 -1.5513 -0.1161 H 1 noname 0.0650 36 H12 20.7034 2.6016 0.2559 H 1 noname 0.0535 37 H13 19.3785 1.7537 -0.5640 H 1 noname 0.0535 38 H14 19.5365 1.6666 1.2109 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 25 1 5 4 5 1 6 4 6 2 7 5 7 1 8 5 8 2 9 6 9 1 10 6 26 1 11 7 10 1 12 7 11 2 13 8 12 1 14 8 27 1 15 9 13 1 16 9 10 2 17 11 14 1 18 11 15 1 19 12 14 2 20 12 28 1 21 13 16 2 22 13 17 1 23 14 18 1 24 15 19 2 25 15 29 1 26 16 20 1 27 16 30 1 28 17 21 2 29 17 31 1 30 18 19 1 31 18 32 1 32 19 33 1 33 20 22 2 34 20 34 1 35 21 22 1 36 21 35 1 37 22 23 1 38 23 24 1 39 24 36 1 40 24 37 1 41 24 38 1 @SUBSTRUCTURE 1 noname 1