@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4055 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.3327 1.1537 0.9762 Cl 1 noname -0.0766 2 C1 4.7686 2.1898 2.2012 C.2 1 noname 0.0159 3 C2 3.4075 2.2449 2.6133 C.2 1 noname 0.0269 4 C3 5.7236 3.0189 2.8203 C.2 1 noname -0.0208 5 C4 2.4384 1.4099 1.9973 C.2 1 noname 0.0610 6 C5 3.0354 3.1389 3.6544 C.2 1 noname 0.0159 7 C6 5.3456 3.8980 3.8444 C.2 1 noname -0.0360 8 C7 2.1423 0.1149 2.5034 C.2 1 noname 0.1122 9 C8 1.7684 1.8529 0.8483 C.2 1 noname 0.0178 10 Cl2 1.4423 3.2860 4.2315 Cl 1 noname -0.0766 11 C9 4.0084 3.9570 4.2595 C.2 1 noname -0.0208 12 O1 2.7423 -0.2950 3.5245 O.2 1 noname -0.2722 13 N1 1.2222 -0.6990 1.8694 N.3 1 noname -0.0953 14 C10 0.8303 1.0209 0.2063 C.2 1 noname 0.0079 15 C11 0.5682 -0.2629 0.7344 C.2 1 noname 0.0578 16 C12 0.9582 -2.0240 2.3725 C.3 1 noname 0.0989 17 C13 0.1402 1.4070 -0.9556 C.2 1 noname 0.0250 18 N2 -0.3268 -1.0619 0.0994 N.2 1 noname -0.2111 19 C14 1.5191 -3.0149 1.4955 C.2 1 noname 0.1495 20 N3 -0.7378 0.5550 -1.5356 N.2 1 noname -0.2378 21 C15 -0.9759 -0.6718 -1.0205 C.2 1 noname 0.0862 22 O2 0.7951 -3.8669 1.0055 O.2 1 noname -0.2482 23 O3 2.8152 -2.9209 1.2025 O.3 1 noname -0.1986 24 N4 -1.8420 -1.4978 -1.6125 N.3 1 noname -0.0800 25 C16 3.3981 -3.5198 0.0405 C.3 1 noname 0.0697 26 C17 4.8592 -3.0438 0.0086 C.3 1 noname -0.0357 27 C18 3.3831 -5.0579 0.1226 C.3 1 noname -0.0357 28 C19 2.6951 -3.0338 -1.2414 C.3 1 noname -0.0357 29 H1 6.7026 2.9890 2.5313 H 1 noname 0.0638 30 H2 6.0446 4.4940 4.2885 H 1 noname 0.0623 31 H3 1.9673 2.7810 0.4674 H 1 noname 0.0638 32 H4 3.7524 4.6011 5.0096 H 1 noname 0.0638 33 H5 1.3952 -2.1799 3.3606 H 1 noname 0.0548 34 H6 -0.1198 -2.1749 2.4675 H 1 noname 0.0548 35 H7 0.2981 2.3261 -1.3725 H 1 noname 0.0848 36 H8 -2.3051 -1.2178 -2.4165 H 1 noname 0.1273 37 H9 -2.0031 -2.3768 -1.2374 H 1 noname 0.1273 38 H10 5.3712 -3.4587 -0.8593 H 1 noname 0.0259 39 H11 4.8871 -1.9547 -0.0443 H 1 noname 0.0259 40 H12 5.3712 -3.3667 0.9156 H 1 noname 0.0259 41 H13 3.9490 -5.4769 -0.7103 H 1 noname 0.0259 42 H14 3.8340 -5.3798 1.0607 H 1 noname 0.0259 43 H15 2.3610 -5.4318 0.0726 H 1 noname 0.0259 44 H16 3.2341 -3.3947 -2.1184 H 1 noname 0.0259 45 H17 1.6730 -3.4097 -1.2764 H 1 noname 0.0259 46 H18 2.6740 -1.9436 -1.2554 H 1 noname 0.0259 @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 29 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 30 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 31 1 18 11 32 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 19 1 25 16 33 1 26 16 34 1 27 17 20 2 28 17 35 1 29 18 21 2 30 19 22 2 31 19 23 1 32 20 21 1 33 21 24 1 34 23 25 1 35 24 36 1 36 24 37 1 37 25 26 1 38 25 27 1 39 25 28 1 40 26 38 1 41 26 39 1 42 26 40 1 43 27 41 1 44 27 42 1 45 27 43 1 46 28 44 1 47 28 45 1 48 28 46 1 @SUBSTRUCTURE 1 noname 1