@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447173 45 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 14.9330 3.5628 -5.8834 Cl 1 noname -0.0845 2 C1 16.0429 2.8379 -4.8334 C.2 1 noname -0.0122 3 C2 17.0788 2.0350 -5.3433 C.2 1 noname -0.0242 4 C3 15.9369 3.0380 -3.4444 C.2 1 noname -0.0242 5 C4 18.0008 1.4340 -4.4683 C.2 1 noname -0.0405 6 C5 16.8608 2.4350 -2.5744 C.2 1 noname -0.0405 7 C6 17.8997 1.6211 -3.0723 C.2 1 noname -0.0414 8 C7 18.8737 1.0061 -2.1323 C.3 1 noname 0.0579 9 N1 20.2726 1.2572 -2.5352 N.3 1 noname -0.3034 10 C8 18.6496 -0.4547 -1.9783 C.2 1 noname -0.0331 11 C9 20.6435 2.6651 -2.3402 C.3 1 noname 0.0078 12 C10 18.0606 -0.9566 -0.8003 C.2 1 noname -0.0411 13 C11 19.0306 -1.3736 -2.9772 C.2 1 noname -0.0411 14 C12 20.9315 3.2152 -0.9412 C.3 1 noname -0.0362 15 C13 22.0784 3.0042 -1.9332 C.3 1 noname -0.0362 16 C14 17.8485 -2.3345 -0.6322 C.2 1 noname -0.0279 17 C15 18.8185 -2.7515 -2.8091 C.2 1 noname -0.0279 18 C16 18.2135 -3.2604 -1.6361 C.2 1 noname -0.0272 19 C17 17.9885 -4.6504 -1.4291 C.2 1 noname 0.0389 20 N2 17.8624 -5.1273 -0.1571 N.2 1 noname -0.2216 21 C18 17.8714 -5.6083 -2.4570 C.2 1 noname 0.0718 22 C19 17.6494 -6.4362 0.1479 C.2 1 noname 0.0350 23 N3 17.9014 -5.5392 -3.7919 N.3 1 noname -0.0205 24 C20 17.6514 -6.9402 -2.1310 C.2 1 noname 0.0883 25 N4 17.5454 -7.3502 -0.8480 N.2 1 noname -0.1914 26 C21 17.7223 -6.7832 -4.2668 C.2 1 noname -0.0353 27 N5 17.5653 -7.6612 -3.2579 N.2 1 noname -0.1940 28 H1 17.1728 1.8850 -6.3492 H 1 noname 0.0638 29 H2 15.1929 3.6210 -3.0594 H 1 noname 0.0638 30 H3 18.7547 0.8671 -4.8533 H 1 noname 0.0626 31 H4 16.7738 2.5911 -1.5694 H 1 noname 0.0626 32 H5 18.7436 1.4672 -1.1483 H 1 noname 0.0567 33 H6 20.8595 0.7162 -1.8982 H 1 noname 0.1234 34 H7 20.1445 3.2932 -3.0792 H 1 noname 0.0465 35 H8 17.7796 -0.3146 -0.0572 H 1 noname 0.0626 36 H9 19.4815 -1.0406 -3.8291 H 1 noname 0.0626 37 H10 20.6134 4.2242 -0.6802 H 1 noname 0.0283 38 H11 20.8374 2.5682 -0.0692 H 1 noname 0.0283 39 H12 22.5804 3.8652 -2.3751 H 1 noname 0.0283 40 H13 22.8034 2.2082 -1.7652 H 1 noname 0.0283 41 H14 17.4145 -2.6565 0.2347 H 1 noname 0.0629 42 H15 19.1324 -3.3784 -3.5481 H 1 noname 0.0629 43 H16 17.5673 -6.7282 1.1219 H 1 noname 0.1062 44 H17 18.0263 -4.7382 -4.3228 H 1 noname 0.1538 45 H18 17.7013 -7.0291 -5.2568 H 1 noname 0.1014 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 2 9 5 30 1 10 6 7 1 11 6 31 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 32 1 16 9 11 1 17 9 33 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 15 1 22 11 34 1 23 12 16 1 24 12 35 1 25 13 17 2 26 13 36 1 27 14 15 1 28 14 37 1 29 14 38 1 30 15 39 1 31 15 40 1 32 16 18 2 33 16 41 1 34 17 18 1 35 17 42 1 36 18 19 1 37 19 20 2 38 19 21 1 39 20 22 1 40 21 23 1 41 21 24 2 42 22 25 2 43 22 43 1 44 23 26 1 45 23 44 1 46 24 27 1 47 24 25 1 48 26 27 2 49 26 45 1 @SUBSTRUCTURE 1 noname 1