@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444623 39 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.5055 -12.3340 -2.0190 Cl 1 noname -0.0001 2 C1 8.5874 -11.5679 -0.8300 C.2 1 noname 0.0880 3 N1 9.1044 -10.5329 -0.1309 N.2 1 noname -0.2150 4 N2 7.3283 -11.9819 -0.5649 N.2 1 noname -0.2253 5 C2 8.4113 -9.8768 0.8361 C.2 1 noname 0.0453 6 C3 6.5733 -11.3839 0.3850 C.2 1 noname 0.0494 7 N3 8.9793 -8.8448 1.5201 N.3 1 noname 0.0004 8 C4 7.0942 -10.2918 1.1351 C.2 1 noname -0.0177 9 C5 5.2662 -11.8568 0.6201 C.2 1 noname 0.0435 10 C6 10.2283 -8.3407 1.3382 C.2 1 noname -0.0618 11 C7 6.2901 -9.6777 2.1252 C.2 1 noname 0.0291 12 C8 4.4931 -11.2287 1.6062 C.2 1 noname 0.0661 13 C9 10.7653 -8.0616 0.0632 C.2 1 noname -0.0591 14 C10 10.9903 -8.0376 2.4812 C.2 1 noname -0.0591 15 C11 4.9931 -10.1647 2.3412 C.2 1 noname 0.0517 16 O1 3.2361 -11.5107 1.9922 O.3 1 noname -0.2409 17 C12 12.0523 -7.5146 -0.0627 C.2 1 noname -0.0675 18 C13 12.2783 -7.4896 2.3553 C.2 1 noname -0.0675 19 O2 4.0720 -9.7317 3.2203 O.3 1 noname -0.2433 20 C14 2.9210 -10.5686 3.0303 C.3 1 noname 0.1587 21 C15 12.8203 -7.2265 1.0823 C.2 1 noname -0.0550 22 N4 14.0663 -6.6945 0.9593 N.3 1 noname -0.1441 23 C16 14.3363 -5.3944 1.4834 C.3 1 noname -0.0087 24 C17 15.0933 -7.4385 0.3044 C.3 1 noname -0.0087 25 H1 8.4592 -8.4557 2.2392 H 1 noname 0.1357 26 H2 4.8871 -12.6388 0.0851 H 1 noname 0.0674 27 H3 6.6341 -8.8927 2.6792 H 1 noname 0.0659 28 H4 10.2182 -8.2516 -0.7767 H 1 noname 0.0639 29 H5 10.6112 -8.2186 3.4113 H 1 noname 0.0639 30 H6 12.4273 -7.3185 -0.9917 H 1 noname 0.0639 31 H7 12.8222 -7.2845 3.1943 H 1 noname 0.0639 32 H8 2.6900 -11.0976 3.9554 H 1 noname 0.0892 33 H9 2.0650 -9.9606 2.7323 H 1 noname 0.0892 34 H10 15.3643 -5.0944 1.2784 H 1 noname 0.0398 35 H11 13.6672 -4.6653 1.0224 H 1 noname 0.0398 36 H12 14.1842 -5.3834 2.5634 H 1 noname 0.0398 37 H13 16.0373 -6.8944 0.3114 H 1 noname 0.0398 38 H14 15.2412 -8.3915 0.8165 H 1 noname 0.0398 39 H15 14.8152 -7.6315 -0.7325 H 1 noname 0.0398 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 8 1 10 7 10 1 11 7 25 1 12 8 11 2 13 9 12 1 14 9 26 1 15 10 13 2 16 10 14 1 17 11 15 1 18 11 27 1 19 12 16 1 20 12 15 2 21 13 17 1 22 13 28 1 23 14 18 2 24 14 29 1 25 15 19 1 26 16 20 1 27 17 21 2 28 17 30 1 29 18 21 1 30 18 31 1 31 19 20 1 32 20 32 1 33 20 33 1 34 21 22 1 35 22 23 1 36 22 24 1 37 23 34 1 38 23 35 1 39 23 36 1 40 24 37 1 41 24 38 1 42 24 39 1 @SUBSTRUCTURE 1 noname 1