@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442283 44 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 14.3755 -12.8221 4.2617 Cl 1 noname -0.0607 2 C1 12.9015 -12.1700 4.8098 C.2 1 noname 0.0542 3 C2 11.9684 -13.0680 5.3829 C.2 1 noname 0.0560 4 C3 12.5954 -10.7799 4.7129 C.2 1 noname 0.0302 5 F1 12.1924 -14.3530 5.4859 F 1 noname -0.1575 6 C4 10.7443 -12.5960 5.8749 C.2 1 noname 0.0108 7 C5 11.3543 -10.3239 5.2459 C.2 1 noname 0.0006 8 C6 13.5454 -9.8099 4.0789 C.3 1 noname 0.0348 9 C7 10.4412 -11.2329 5.8110 C.2 1 noname -0.0095 10 Cl2 10.8753 -8.6948 5.2870 Cl 1 noname -0.0816 11 S1 14.1743 -10.3628 2.4759 S.3 1 noname -0.1006 12 C8 14.7264 -9.4788 5.0090 C.3 1 noname -0.0487 13 C9 12.8583 -10.6357 1.3739 C.2 1 noname -0.0033 14 C10 13.0422 -11.4897 0.2759 C.2 1 noname 0.0469 15 C11 11.6012 -10.0297 1.5429 C.2 1 noname -0.0065 16 N1 12.0171 -11.7187 -0.5770 N.2 1 noname -0.2588 17 N2 14.2172 -12.0947 0.0629 N.3 1 noname -0.1125 18 C12 10.5331 -10.2776 0.6509 C.2 1 noname -0.0344 19 C13 10.7940 -11.1536 -0.4260 C.2 1 noname 0.0102 20 C14 9.2580 -9.6775 0.8320 C.2 1 noname 0.0129 21 C15 8.8659 -8.7585 1.8031 C.2 1 noname 0.0296 22 C16 8.0969 -9.8715 0.0900 C.2 1 noname -0.0667 23 N3 7.5708 -8.4474 1.6341 N.2 1 noname -0.2935 24 N4 7.1218 -9.1144 0.6181 N.3 1 noname -0.0220 25 C17 5.7827 -9.0353 0.1511 C.3 1 noname -0.0168 26 C18 4.8087 -9.5013 1.2422 C.3 1 noname 0.0609 27 O1 3.4776 -9.4283 0.7513 O.3 1 noname -0.3945 28 H1 10.0722 -13.2429 6.2900 H 1 noname 0.0654 29 H2 13.0613 -8.8578 3.8729 H 1 noname 0.0468 30 H3 9.5481 -10.9108 6.1880 H 1 noname 0.0639 31 H4 14.3523 -9.0777 5.9530 H 1 noname 0.0245 32 H5 15.3303 -10.3618 5.2090 H 1 noname 0.0245 33 H6 15.3534 -8.7257 4.5320 H 1 noname 0.0245 34 H7 11.4701 -9.3996 2.3320 H 1 noname 0.0642 35 H8 14.3231 -12.6866 -0.6979 H 1 noname 0.1258 36 H9 14.9582 -11.9436 0.6700 H 1 noname 0.1258 37 H10 10.0680 -11.3755 -1.1089 H 1 noname 0.0846 38 H11 9.4619 -8.3724 2.5351 H 1 noname 0.0863 39 H12 7.9929 -10.4884 -0.7169 H 1 noname 0.0815 40 H13 5.6437 -9.6593 -0.7338 H 1 noname 0.0514 41 H14 5.5577 -8.0002 -0.1097 H 1 noname 0.0514 42 H15 5.0346 -10.5313 1.5203 H 1 noname 0.0580 43 H16 4.9036 -8.8602 2.1193 H 1 noname 0.0580 44 H17 2.7925 -9.7053 1.3953 H 1 noname 0.2100 @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 28 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 29 1 15 9 30 1 16 11 13 1 17 12 31 1 18 12 32 1 19 12 33 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 34 1 26 16 19 2 27 17 35 1 28 17 36 1 29 18 20 1 30 18 19 1 31 19 37 1 32 20 21 1 33 20 22 2 34 21 23 2 35 21 38 1 36 22 24 1 37 22 39 1 38 23 24 1 39 24 25 1 40 25 26 1 41 25 40 1 42 25 41 1 43 26 27 1 44 26 42 1 45 26 43 1 46 27 44 1 @SUBSTRUCTURE 1 noname 1