@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446103 49 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.3088 -10.2173 -5.3736 Cl 1 noname -0.0728 2 C1 8.8469 -9.3823 -5.1465 C.2 1 noname 0.0203 3 C2 7.5749 -9.9902 -5.2735 C.2 1 noname 0.0183 4 C3 8.9288 -8.0153 -4.8135 C.2 1 noname -0.0110 5 Cl2 7.3549 -11.6271 -5.6694 Cl 1 noname -0.0732 6 C4 6.4189 -9.2162 -5.0664 C.2 1 noname -0.0172 7 C5 7.7748 -7.2263 -4.6025 C.2 1 noname -0.0370 8 C6 6.5178 -7.8552 -4.7374 C.2 1 noname -0.0416 9 C7 7.9168 -5.7743 -4.2525 C.3 1 noname 0.0636 10 C8 8.6617 -5.6392 -2.9705 C.2 1 noname 0.1342 11 C9 6.5678 -5.0273 -4.0794 C.3 1 noname -0.0474 12 C10 8.6447 -5.0423 -5.4113 C.3 1 noname -0.0474 13 O1 9.7616 -5.0422 -2.9604 O.2 1 noname -0.2725 14 N1 8.1047 -6.1701 -1.8475 N.3 1 noname -0.1335 15 C11 8.5666 -6.1761 -0.5645 C.2 1 noname 0.0086 16 C12 9.7855 -5.6151 -0.1174 C.2 1 noname -0.0114 17 C13 7.7306 -6.8040 0.3814 C.2 1 noname -0.0114 18 C14 10.1505 -5.6820 1.2375 C.2 1 noname 0.0217 19 C15 8.0935 -6.8670 1.7374 C.2 1 noname 0.0217 20 C16 9.3055 -6.3039 2.1725 C.2 1 noname 0.0182 21 S1 9.7664 -6.3869 3.8465 S 1 noname -0.0900 22 O2 8.5094 -6.8108 4.7255 O.2 1 noname -0.1941 23 O3 10.6643 -5.1139 4.1655 O.2 1 noname -0.1941 24 N2 10.8953 -7.6257 3.9645 N.3 1 noname 0.1173 25 C17 10.5542 -8.9106 3.7846 C.2 1 noname 0.0957 26 N3 9.3273 -9.3705 3.4917 N.2 1 noname -0.1682 27 C18 11.4122 -9.9925 3.8616 C.2 1 noname 0.0669 28 O4 9.3642 -10.6734 3.3807 O.3 1 noname -0.3529 29 C19 10.6282 -11.1034 3.5997 C.2 1 noname 0.0898 30 C20 11.0641 -12.4993 3.5598 C.3 1 noname 0.0587 31 H1 9.8477 -7.5773 -4.7175 H 1 noname 0.0641 32 H2 5.4909 -9.6352 -5.1544 H 1 noname 0.0638 33 H3 5.6568 -7.3282 -4.5984 H 1 noname 0.0626 34 H4 5.9978 -5.0592 -5.0093 H 1 noname 0.0244 35 H5 6.7488 -3.9803 -3.8264 H 1 noname 0.0244 36 H6 5.9708 -5.4752 -3.2824 H 1 noname 0.0244 37 H7 8.7227 -3.9773 -5.1883 H 1 noname 0.0244 38 H8 8.0847 -5.1632 -6.3402 H 1 noname 0.0244 39 H9 9.6526 -5.4372 -5.5533 H 1 noname 0.0244 40 H10 7.2497 -6.6051 -1.9844 H 1 noname 0.1371 41 H11 10.4194 -5.1540 -0.7653 H 1 noname 0.0639 42 H12 6.8466 -7.2200 0.0845 H 1 noname 0.0639 43 H13 11.0343 -5.2749 1.5455 H 1 noname 0.0639 44 H14 7.4755 -7.3258 2.4074 H 1 noname 0.0639 45 H15 11.8152 -7.3997 4.1666 H 1 noname 0.1523 46 H16 12.4110 -9.9765 4.0667 H 1 noname 0.0682 47 H17 12.1310 -12.5742 3.7728 H 1 noname 0.0301 48 H18 10.5081 -13.0702 4.3028 H 1 noname 0.0301 49 H19 10.8660 -12.9092 2.5699 H 1 noname 0.0301 @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 31 1 8 6 8 2 9 6 32 1 10 7 9 1 11 7 8 1 12 8 33 1 13 9 10 1 14 9 11 1 15 9 12 1 16 10 13 2 17 10 14 1 18 11 34 1 19 11 35 1 20 11 36 1 21 12 37 1 22 12 38 1 23 12 39 1 24 14 15 1 25 14 40 1 26 15 16 2 27 15 17 1 28 16 18 1 29 16 41 1 30 17 19 2 31 17 42 1 32 18 20 2 33 18 43 1 34 19 20 1 35 19 44 1 36 20 21 1 37 21 22 2 38 21 23 2 39 21 24 1 40 24 25 1 41 24 45 1 42 25 26 2 43 25 27 1 44 26 28 1 45 27 29 2 46 27 46 1 47 28 29 1 48 29 30 1 49 30 47 1 50 30 48 1 51 30 49 1 @SUBSTRUCTURE 1 noname 1