@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445148 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 35.7304 -5.4948 -0.7963 O.2 1 noname -0.2634 2 C1 35.6474 -4.3548 -0.2843 C.2 1 noname 0.1234 3 N1 34.4564 -3.8308 0.1326 N.3 1 noname -0.1304 4 C2 36.8113 -3.5638 -0.1433 C.2 1 noname 0.0674 5 C3 33.1874 -4.3477 0.1207 C.2 1 noname -0.0323 6 N2 36.6852 -2.3208 0.3987 N.2 1 noname -0.2064 7 C4 38.1022 -3.9908 -0.5352 C.2 1 noname 0.0710 8 C5 32.1153 -3.5317 0.5947 C.2 1 noname -0.0095 9 C6 32.9153 -5.6837 -0.2652 C.2 1 noname -0.0390 10 C7 37.7202 -1.4658 0.5907 C.2 1 noname -0.0056 11 O2 38.3282 -5.2077 -1.0842 O.3 1 noname -0.2697 12 C8 39.1951 -3.1267 -0.3492 C.2 1 noname -0.0002 13 N3 32.2473 -2.1867 0.9138 N.3 1 noname -0.1276 14 C9 30.8323 -4.1187 0.7158 C.2 1 noname -0.0609 15 C10 31.6293 -6.2296 -0.1551 C.2 1 noname -0.0847 16 C11 39.0121 -1.8567 0.2158 C.2 1 noname -0.0036 17 C12 31.4253 -1.5297 1.8978 C.3 1 noname 0.0031 18 C13 33.1393 -1.2877 0.2399 C.3 1 noname 0.0031 19 C14 30.5863 -5.4476 0.3478 C.2 1 noname -0.0641 20 C15 32.3072 -0.8506 2.9618 C.3 1 noname -0.0400 21 C16 34.1162 -0.6606 1.2459 C.3 1 noname -0.0400 22 C17 33.3172 0.1033 2.3089 C.3 1 noname -0.0508 23 H1 34.5273 -2.9387 0.5007 H 1 noname 0.1375 24 H2 33.6512 -6.2946 -0.6091 H 1 noname 0.0639 25 H3 37.5571 -0.5477 1.0038 H 1 noname 0.0839 26 H4 39.2631 -5.3887 -1.3121 H 1 noname 0.2182 27 H5 40.1311 -3.4247 -0.6272 H 1 noname 0.0651 28 H6 30.0373 -3.5636 1.0308 H 1 noname 0.0639 29 H7 31.4582 -7.1966 -0.4311 H 1 noname 0.0623 30 H8 39.8051 -1.2287 0.3518 H 1 noname 0.0639 31 H9 30.8092 -0.7736 1.4089 H 1 noname 0.0434 32 H10 30.7712 -2.2136 2.4368 H 1 noname 0.0434 33 H11 33.6892 -1.7476 -0.5790 H 1 noname 0.0434 34 H12 32.5462 -0.4846 -0.2030 H 1 noname 0.0434 35 H13 29.6473 -5.8386 0.4319 H 1 noname 0.0623 36 H14 32.8482 -1.6176 3.5178 H 1 noname 0.0280 37 H15 31.6762 -0.2906 3.6519 H 1 noname 0.0280 38 H16 34.7892 0.0243 0.7289 H 1 noname 0.0280 39 H17 34.6982 -1.4436 1.7319 H 1 noname 0.0280 40 H18 32.7851 0.9333 1.8410 H 1 noname 0.0267 41 H19 33.9961 0.4943 3.0669 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 12 2 13 8 13 1 14 8 14 1 15 9 15 2 16 9 24 1 17 10 16 2 18 10 25 1 19 11 26 1 20 12 16 1 21 12 27 1 22 13 17 1 23 13 18 1 24 14 19 2 25 14 28 1 26 15 19 1 27 15 29 1 28 16 30 1 29 17 20 1 30 17 31 1 31 17 32 1 32 18 21 1 33 18 33 1 34 18 34 1 35 19 35 1 36 20 22 1 37 20 36 1 38 20 37 1 39 21 22 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 @SUBSTRUCTURE 1 noname 1