@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446155 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 6.5806 -13.8984 3.7692 O.2 1 noname -0.2920 2 C1 7.5945 -13.4564 3.1922 C.2 1 noname 0.0294 3 N1 8.7465 -13.9573 3.6623 N.3 1 noname -0.0837 4 C2 7.5345 -12.5104 2.1383 C.2 1 noname 0.0385 5 C3 8.6214 -12.0663 1.3783 C.2 1 noname 0.0033 6 C4 6.4335 -11.8173 1.6063 C.2 1 noname 0.0655 7 N2 8.1804 -11.1713 0.4744 N.3 1 noname -0.0035 8 N3 9.9034 -12.4643 1.4833 N.3 1 noname -0.1240 9 N4 6.9014 -11.0373 0.6154 N.2 1 noname -0.3166 10 C5 5.0544 -11.8133 1.9493 C.2 1 noname 0.0228 11 C6 8.9513 -10.4603 -0.5105 C.3 1 noname -0.0108 12 N5 4.5684 -12.5523 2.9784 N.2 1 noname -0.2226 13 C7 4.1344 -11.0192 1.2284 C.2 1 noname -0.0057 14 C8 9.6213 -11.4403 -1.4954 C.3 1 noname -0.0421 15 C9 8.0483 -9.5233 -1.3414 C.3 1 noname -0.0421 16 C10 10.0222 -9.5793 0.1655 C.3 1 noname -0.0421 17 C11 3.2674 -12.5832 3.3584 C.2 1 noname 0.0273 18 C12 2.7754 -11.0152 1.5825 C.2 1 noname -0.0246 19 C13 2.3193 -11.8002 2.6564 C.2 1 noname 0.0151 20 C14 2.8603 -13.3832 4.4404 C.2 1 noname -0.0145 21 C15 0.9663 -11.8262 3.0485 C.2 1 noname -0.0398 22 C16 1.5083 -13.4041 4.8265 C.2 1 noname -0.0531 23 C17 0.5643 -12.6281 4.1315 C.2 1 noname -0.0577 24 H1 9.5954 -13.6593 3.3183 H 1 noname 0.1274 25 H2 8.7184 -14.6083 4.3803 H 1 noname 0.1274 26 H3 10.1663 -13.1392 2.1204 H 1 noname 0.1256 27 H4 10.5703 -12.0812 0.8934 H 1 noname 0.1256 28 H5 4.4443 -10.4412 0.4455 H 1 noname 0.0646 29 H6 10.1282 -10.8822 -2.2844 H 1 noname 0.0253 30 H7 10.3542 -12.0622 -0.9834 H 1 noname 0.0253 31 H8 8.8632 -12.0812 -1.9444 H 1 noname 0.0253 32 H9 8.6432 -8.9883 -2.0824 H 1 noname 0.0253 33 H10 7.2833 -10.1063 -1.8554 H 1 noname 0.0253 34 H11 7.5633 -8.7993 -0.6864 H 1 noname 0.0253 35 H12 10.5452 -8.9893 -0.5874 H 1 noname 0.0253 36 H13 9.5452 -8.9053 0.8775 H 1 noname 0.0253 37 H14 10.7512 -10.1933 0.6935 H 1 noname 0.0253 38 H15 2.1223 -10.4372 1.0515 H 1 noname 0.0630 39 H16 3.5443 -13.9471 4.9465 H 1 noname 0.0645 40 H17 0.2713 -11.2671 2.5515 H 1 noname 0.0629 41 H18 1.2123 -13.9831 5.6125 H 1 noname 0.0623 42 H19 -0.4156 -12.6451 4.4145 H 1 noname 0.0622 @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 13 18 2 23 13 28 1 24 14 29 1 25 14 30 1 26 14 31 1 27 15 32 1 28 15 33 1 29 15 34 1 30 16 35 1 31 16 36 1 32 16 37 1 33 17 19 1 34 17 20 2 35 18 19 1 36 18 38 1 37 19 21 2 38 20 22 1 39 20 39 1 40 21 23 1 41 21 40 1 42 22 23 2 43 22 41 1 44 23 42 1 @SUBSTRUCTURE 1 noname 1