@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441658 38 41 1 SMALL USER_CHARGES @ATOM 1 O1 19.3253 -25.6497 0.6918 O.2 1 noname -0.2852 2 C1 18.9843 -26.8486 0.7958 C.2 1 noname 0.0431 3 N1 19.9322 -27.7575 1.0559 N.3 1 noname -0.0775 4 C2 17.6463 -27.2406 0.6449 C.2 1 noname 0.0603 5 N2 17.1802 -28.4945 0.7400 N.2 1 noname -0.1904 6 C3 16.5603 -26.4216 0.3729 C.2 1 noname -0.0190 7 C4 15.8463 -28.4704 0.5340 C.2 1 noname 0.0047 8 N3 15.4602 -27.1895 0.2920 N.3 1 noname 0.0108 9 C5 15.0493 -29.6403 0.6151 C.2 1 noname 0.0300 10 C6 14.2223 -26.6965 -0.0059 C.2 1 noname -0.0216 11 N4 13.6993 -29.5713 0.4781 N.2 1 noname -0.2395 12 C7 15.6232 -30.9062 0.8561 C.2 1 noname -0.0132 13 C8 13.5193 -27.1574 -1.1438 C.2 1 noname -0.0090 14 C9 13.6383 -25.6925 0.8070 C.2 1 noname -0.0497 15 C10 12.8653 -30.6382 0.5442 C.2 1 noname 0.0052 16 C11 14.7962 -32.0391 0.9341 C.2 1 noname -0.0366 17 C12 12.2483 -26.6344 -1.4207 C.2 1 noname 0.0312 18 C13 12.3633 -25.1715 0.5121 C.2 1 noname -0.0174 19 C14 13.4083 -31.9121 0.7772 C.2 1 noname -0.0322 20 C15 11.4234 -30.4482 0.3682 C.3 1 noname 0.0320 21 O2 11.4143 -26.9463 -2.4276 O.3 1 noname -0.2443 22 C16 11.6823 -25.6634 -0.6097 C.2 1 noname 0.0071 23 C17 10.2474 -26.1303 -2.2396 C.3 1 noname 0.1587 24 O3 10.4673 -25.3204 -1.0736 O.3 1 noname -0.2493 25 H1 19.6921 -28.6934 1.1399 H 1 noname 0.1275 26 H2 20.8541 -27.4775 1.1579 H 1 noname 0.1275 27 H3 16.6012 -25.4096 0.2370 H 1 noname 0.0821 28 H4 16.6321 -31.0122 0.9721 H 1 noname 0.0646 29 H5 13.9232 -27.8703 -1.7517 H 1 noname 0.0671 30 H6 14.1402 -25.3465 1.6260 H 1 noname 0.0643 31 H7 15.2071 -32.9570 1.1052 H 1 noname 0.0624 32 H8 11.9423 -24.4544 1.1031 H 1 noname 0.0651 33 H9 12.8053 -32.7340 0.8313 H 1 noname 0.0641 34 H10 11.2043 -29.3932 0.1953 H 1 noname 0.0295 35 H11 11.0783 -31.0271 -0.4896 H 1 noname 0.0295 36 H12 10.8953 -30.7781 1.2632 H 1 noname 0.0295 37 H13 10.0953 -25.4924 -3.1115 H 1 noname 0.0892 38 H14 9.3713 -26.7633 -2.0915 H 1 noname 0.0892 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 25 1 5 3 26 1 6 4 5 1 7 4 6 2 8 5 7 2 9 6 8 1 10 6 27 1 11 7 9 1 12 7 8 1 13 8 10 1 14 9 11 2 15 9 12 1 16 10 13 2 17 10 14 1 18 11 15 1 19 12 16 2 20 12 28 1 21 13 17 1 22 13 29 1 23 14 18 2 24 14 30 1 25 15 19 2 26 15 20 1 27 16 19 1 28 16 31 1 29 17 21 1 30 17 22 2 31 18 22 1 32 18 32 1 33 19 33 1 34 20 34 1 35 20 35 1 36 20 36 1 37 21 23 1 38 22 24 1 39 23 24 1 40 23 37 1 41 23 38 1 @SUBSTRUCTURE 1 noname 1