@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446092 52 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8115 -1.1783 -7.7218 Cl 1 noname -0.0729 2 C1 4.3275 -1.1903 -8.4867 C.2 1 noname 0.0198 3 C2 4.9475 -0.0262 -9.0067 C.2 1 noname 0.0182 4 C3 4.9804 -2.4343 -8.6037 C.2 1 noname -0.0127 5 Cl2 4.2554 1.5218 -8.9096 Cl 1 noname -0.0732 6 C4 6.2005 -0.1352 -9.6406 C.2 1 noname -0.0176 7 C5 6.2364 -2.5422 -9.2336 C.2 1 noname -0.0395 8 C6 6.8364 -1.3801 -9.7566 C.2 1 noname -0.0432 9 C7 6.9024 -3.8562 -9.3646 C.3 1 noname 0.0468 10 C8 8.1713 -3.9231 -8.6245 C.2 1 noname 0.1312 11 O1 9.2173 -4.1341 -9.2765 O.2 1 noname -0.2746 12 N1 8.1442 -3.7511 -7.2754 N.3 1 noname -0.1349 13 C9 9.1712 -3.7630 -6.3784 C.2 1 noname 0.0081 14 C10 8.8222 -3.4930 -5.0403 C.2 1 noname -0.0116 15 C11 10.5312 -4.0080 -6.6814 C.2 1 noname -0.0116 16 C12 9.7991 -3.4490 -4.0312 C.2 1 noname 0.0212 17 C13 11.5092 -3.9689 -5.6733 C.2 1 noname 0.0212 18 C14 11.1491 -3.6849 -4.3452 C.2 1 noname 0.0180 19 S1 12.3711 -3.5749 -3.1161 S 1 noname -0.0993 20 O2 13.6260 -4.4448 -3.5611 O.2 1 noname -0.1955 21 O3 12.4710 -2.0268 -2.7671 O.2 1 noname -0.1955 22 N2 11.7750 -4.3068 -1.7200 N.3 1 noname 0.0784 23 C15 12.3720 -4.1788 -0.5149 C.2 1 noname -0.0276 24 C16 13.6929 -3.7067 -0.3819 C.2 1 noname -0.0540 25 C17 11.6459 -4.5277 0.6380 C.2 1 noname -0.0770 26 C18 14.2899 -3.5647 0.8880 C.2 1 noname -0.0327 27 C19 12.2289 -4.3916 1.9091 C.2 1 noname -0.0629 28 N3 15.5639 -3.0946 1.0001 N.3 1 noname -0.1389 29 C20 13.5438 -3.9116 2.0331 C.2 1 noname -0.0808 30 C21 16.5609 -3.8775 1.6582 C.3 1 noname -0.0087 31 C22 15.9068 -1.8245 0.4422 C.3 1 noname -0.0087 32 H1 4.5394 -3.2792 -8.2336 H 1 noname 0.0641 33 H2 6.6594 0.6918 -10.0266 H 1 noname 0.0638 34 H3 7.7424 -1.4401 -10.2235 H 1 noname 0.0626 35 H4 6.2563 -4.6531 -8.9916 H 1 noname 0.0411 36 H5 7.0913 -4.0481 -10.4226 H 1 noname 0.0411 37 H6 7.2652 -3.5810 -6.9024 H 1 noname 0.1371 38 H7 7.8471 -3.3099 -4.7953 H 1 noname 0.0639 39 H8 10.8292 -4.2100 -7.6333 H 1 noname 0.0639 40 H9 9.5301 -3.2319 -3.0711 H 1 noname 0.0639 41 H10 12.4882 -4.1359 -5.9092 H 1 noname 0.0639 42 H11 10.9409 -4.7968 -1.7800 H 1 noname 0.1506 43 H12 14.2309 -3.4636 -1.2139 H 1 noname 0.0656 44 H13 10.6889 -4.8727 0.5581 H 1 noname 0.0639 45 H14 11.6949 -4.6396 2.7432 H 1 noname 0.0623 46 H15 13.9548 -3.8125 2.9622 H 1 noname 0.0639 47 H16 17.5348 -3.3895 1.6152 H 1 noname 0.0398 48 H17 16.2958 -4.0225 2.7062 H 1 noname 0.0398 49 H18 16.6428 -4.8515 1.1742 H 1 noname 0.0398 50 H19 16.9448 -1.5675 0.6592 H 1 noname 0.0398 51 H20 15.7778 -1.8395 -0.6407 H 1 noname 0.0398 52 H21 15.2658 -1.0495 0.8652 H 1 noname 0.0398 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 32 1 8 6 8 2 9 6 33 1 10 7 9 1 11 7 8 1 12 8 34 1 13 9 10 1 14 9 35 1 15 9 36 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 37 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 38 1 24 15 17 2 25 15 39 1 26 16 18 2 27 16 40 1 28 17 18 1 29 17 41 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 42 1 36 23 24 2 37 23 25 1 38 24 26 1 39 24 43 1 40 25 27 2 41 25 44 1 42 26 28 1 43 26 29 2 44 27 29 1 45 27 45 1 46 28 30 1 47 28 31 1 48 29 46 1 49 30 47 1 50 30 48 1 51 30 49 1 52 31 50 1 53 31 51 1 54 31 52 1 @SUBSTRUCTURE 1 noname 1