@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442260 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 14.9380 -5.7559 -1.9161 Cl 1 noname -0.0607 2 C1 13.4191 -6.1249 -2.5930 C.2 1 noname 0.0542 3 C2 13.4100 -6.7708 -3.8519 C.2 1 noname 0.0560 4 C3 12.1901 -5.8038 -1.9420 C.2 1 noname 0.0302 5 F1 14.5059 -7.0987 -4.4868 F 1 noname -0.1575 6 C4 12.1970 -7.0837 -4.4779 C.2 1 noname 0.0108 7 C5 10.9711 -6.1078 -2.6140 C.2 1 noname 0.0006 8 C6 12.1660 -5.1528 -0.5920 C.3 1 noname 0.0348 9 C7 10.9850 -6.7486 -3.8659 C.2 1 noname -0.0095 10 Cl2 9.4312 -5.7108 -2.0189 Cl 1 noname -0.0816 11 S1 13.2469 -5.9628 0.6108 S.3 1 noname -0.1006 12 C8 12.5150 -3.6568 -0.6730 C.3 1 noname -0.0487 13 C9 12.7829 -7.6226 0.8319 C.2 1 noname -0.0033 14 C10 13.7198 -8.5355 1.3389 C.2 1 noname 0.0470 15 C11 11.4919 -8.0916 0.5289 C.2 1 noname -0.0065 16 N1 13.3688 -9.8304 1.5179 N.2 1 noname -0.2588 17 N2 14.9647 -8.1495 1.6429 N.3 1 noname -0.1125 18 C12 11.1329 -9.4454 0.7189 C.2 1 noname -0.0344 19 C13 12.1328 -10.3033 1.2290 C.2 1 noname 0.0102 20 C14 9.8299 -9.9224 0.4140 C.2 1 noname 0.0130 21 C15 8.7489 -9.2144 -0.1038 C.2 1 noname 0.0297 22 C16 9.3239 -11.2103 0.5620 C.2 1 noname -0.0664 23 N3 7.6960 -10.0353 -0.2428 N.2 1 noname -0.2932 24 N4 8.0439 -11.2192 0.1551 N.3 1 noname -0.0216 25 C17 7.1809 -12.3511 0.1562 C.3 1 noname -0.0220 26 C18 6.7139 -12.6681 -1.2746 C.3 1 noname -0.0199 27 C19 5.9550 -12.0891 1.0472 C.3 1 noname -0.0199 28 C20 5.7269 -13.8449 -1.2556 C.3 1 noname -0.0030 29 C21 4.9919 -13.2840 0.9833 C.3 1 noname -0.0030 30 N5 4.5689 -13.5359 -0.4025 N.3 1 noname -0.3165 31 H1 12.1910 -7.5486 -5.3858 H 1 noname 0.0654 32 H2 11.1750 -5.1978 -0.1480 H 1 noname 0.0468 33 H3 10.1130 -6.9726 -4.3498 H 1 noname 0.0639 34 H4 12.4199 -3.2158 0.3199 H 1 noname 0.0245 35 H5 13.5349 -3.5068 -1.0249 H 1 noname 0.0245 36 H6 11.8239 -3.1508 -1.3489 H 1 noname 0.0245 37 H7 10.8069 -7.4275 0.1740 H 1 noname 0.0642 38 H8 15.2326 -7.2265 1.5150 H 1 noname 0.1258 39 H9 15.5986 -8.7964 1.9890 H 1 noname 0.1258 40 H10 11.9418 -11.2922 1.3910 H 1 noname 0.0846 41 H11 8.7439 -8.2224 -0.3437 H 1 noname 0.0863 42 H12 9.8328 -12.0192 0.9211 H 1 noname 0.0816 43 H13 7.7079 -13.2250 0.5462 H 1 noname 0.0527 44 H14 6.2219 -11.7941 -1.7045 H 1 noname 0.0299 45 H15 7.5758 -12.9300 -1.8895 H 1 noname 0.0299 46 H16 5.4359 -11.1921 0.7053 H 1 noname 0.0299 47 H17 6.2799 -11.9411 2.0772 H 1 noname 0.0299 48 H18 6.2288 -14.7408 -0.8865 H 1 noname 0.0428 49 H19 5.3768 -14.0319 -2.2704 H 1 noname 0.0428 50 H20 5.4808 -14.1718 1.3873 H 1 noname 0.0428 51 H21 4.1120 -13.0619 1.5873 H 1 noname 0.0428 52 H22 4.1608 -12.6679 -0.7534 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 31 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 32 1 15 9 33 1 16 11 13 1 17 12 34 1 18 12 35 1 19 12 36 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 37 1 26 16 19 2 27 17 38 1 28 17 39 1 29 18 20 1 30 18 19 1 31 19 40 1 32 20 21 1 33 20 22 2 34 21 23 2 35 21 41 1 36 22 24 1 37 22 42 1 38 23 24 1 39 24 25 1 40 25 26 1 41 25 27 1 42 25 43 1 43 26 28 1 44 26 44 1 45 26 45 1 46 27 29 1 47 27 46 1 48 27 47 1 49 28 30 1 50 28 48 1 51 28 49 1 52 29 30 1 53 29 50 1 54 29 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1