@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442258 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 13.4917 -9.8084 0.0000 Cl 1 noname -0.0603 2 C1 12.0967 -9.3244 -0.8499 C.2 1 noname 0.0555 3 C2 11.6177 -10.1984 -1.8548 C.2 1 noname 0.0562 4 C3 11.4247 -8.0934 -0.5848 C.2 1 noname 0.0321 5 F1 12.1906 -11.3423 -2.1318 F 1 noname -0.1575 6 C4 10.4847 -9.8604 -2.6048 C.2 1 noname 0.0109 7 C5 10.2827 -7.7674 -1.3758 C.2 1 noname 0.0020 8 C6 11.8996 -7.1674 0.4951 C.3 1 noname 0.0499 9 C7 9.8237 -8.6514 -2.3697 C.2 1 noname -0.0093 10 Cl2 9.3676 -6.3474 -1.1988 Cl 1 noname -0.0811 11 N1 10.8766 -6.8424 1.4201 N.3 1 noname 0.0057 12 C8 12.5366 -5.8834 -0.0708 C.3 1 noname -0.0441 13 S1 10.2586 -7.9813 2.4951 S 1 noname -0.1078 14 O1 11.3955 -9.0722 2.7061 O.2 1 noname -0.1957 15 O2 9.7395 -7.0343 3.6621 O.2 1 noname -0.1957 16 C9 8.8456 -8.6263 1.7142 C.2 1 noname 0.0388 17 C10 8.8175 -9.9062 1.1342 C.2 1 noname 0.0944 18 C11 7.6886 -7.8322 1.6242 C.2 1 noname 0.0439 19 N2 7.6935 -10.3341 0.5152 N.2 1 noname -0.2433 20 N3 9.8695 -10.7331 1.1553 N.3 1 noname -0.1014 21 C12 6.5196 -8.2882 0.9742 C.2 1 noname -0.0166 22 C13 6.5685 -9.5851 0.4183 C.2 1 noname 0.0379 23 C14 5.3566 -7.4782 0.8793 C.2 1 noname 0.0131 24 C15 4.1326 -7.7861 0.2904 C.2 1 noname 0.0297 25 C16 5.1665 -6.1831 1.3514 C.2 1 noname -0.0652 26 N4 3.2975 -6.7441 0.4174 N.2 1 noname -0.2932 27 N5 3.9165 -5.7951 1.0484 N.3 1 noname -0.0206 28 C17 3.3415 -4.5321 1.3684 C.3 1 noname -0.0220 29 C18 2.9225 -3.7911 0.0865 C.3 1 noname -0.0199 30 C19 2.1135 -4.7181 2.2764 C.3 1 noname -0.0199 31 C20 2.2354 -2.4661 0.4475 C.3 1 noname -0.0030 32 C21 1.4555 -3.3581 2.5545 C.3 1 noname -0.0030 33 N6 1.0584 -2.7150 1.2935 N.3 1 noname -0.3165 34 H1 10.1377 -10.4923 -3.3277 H 1 noname 0.0654 35 H2 12.6826 -7.6193 1.0981 H 1 noname 0.0527 36 H3 8.9986 -8.4273 -2.9297 H 1 noname 0.0639 37 H4 10.5656 -5.9274 1.4831 H 1 noname 0.1449 38 H5 13.3365 -6.1453 -0.7647 H 1 noname 0.0250 39 H6 11.8065 -5.2633 -0.5867 H 1 noname 0.0250 40 H7 12.9635 -5.3053 0.7501 H 1 noname 0.0250 41 H8 7.7155 -6.9012 2.0392 H 1 noname 0.0647 42 H9 9.8014 -11.6040 0.7343 H 1 noname 0.1258 43 H10 10.6994 -10.4690 1.5823 H 1 noname 0.1258 44 H11 5.7625 -9.9791 -0.0666 H 1 noname 0.0846 45 H12 3.8945 -8.6660 -0.1675 H 1 noname 0.0863 46 H13 5.8545 -5.6161 1.8464 H 1 noname 0.0816 47 H14 4.0685 -3.9121 1.8995 H 1 noname 0.0527 48 H15 3.8044 -3.5881 -0.5224 H 1 noname 0.0299 49 H16 2.2285 -4.4090 -0.4853 H 1 noname 0.0299 50 H17 1.3895 -5.3720 1.7865 H 1 noname 0.0299 51 H18 2.4224 -5.1710 3.2184 H 1 noname 0.0299 52 H19 1.9134 -1.9711 -0.4693 H 1 noname 0.0428 53 H20 2.9394 -1.8171 0.9705 H 1 noname 0.0428 54 H21 0.5674 -3.5121 3.1685 H 1 noname 0.0428 55 H22 2.1514 -2.7171 3.0965 H 1 noname 0.0428 56 H23 0.6634 -1.8030 1.5336 H 1 noname 0.1222 @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 8 1 8 6 9 2 9 6 34 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 35 1 15 9 36 1 16 11 13 1 17 11 37 1 18 12 38 1 19 12 39 1 20 12 40 1 21 13 14 2 22 13 15 2 23 13 16 1 24 16 17 2 25 16 18 1 26 17 19 1 27 17 20 1 28 18 21 2 29 18 41 1 30 19 22 2 31 20 42 1 32 20 43 1 33 21 23 1 34 21 22 1 35 22 44 1 36 23 24 1 37 23 25 2 38 24 26 2 39 24 45 1 40 25 27 1 41 25 46 1 42 26 27 1 43 27 28 1 44 28 29 1 45 28 30 1 46 28 47 1 47 29 31 1 48 29 48 1 49 29 49 1 50 30 32 1 51 30 50 1 52 30 51 1 53 31 33 1 54 31 52 1 55 31 53 1 56 32 33 1 57 32 54 1 58 32 55 1 59 33 56 1 @SUBSTRUCTURE 1 noname 1