@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444378 54 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.7535 -6.9541 1.1420 Cl 1 noname -0.0718 2 C1 12.2155 -7.7941 0.9571 C.2 1 noname 0.0244 3 C2 12.2465 -9.1661 0.6191 C.2 1 noname 0.0239 4 C3 13.4205 -7.0900 1.1411 C.2 1 noname -0.0074 5 N1 11.0824 -9.8561 0.4611 N.3 1 noname -0.1269 6 C4 13.4955 -9.8131 0.5031 C.2 1 noname 0.0153 7 C5 14.6555 -7.7430 0.9972 C.2 1 noname -0.0098 8 C6 10.7943 -10.7561 -0.5228 C.2 1 noname 0.1234 9 C7 14.7104 -9.1150 0.6722 C.2 1 noname -0.0027 10 O1 11.6563 -11.0031 -1.3998 O.2 1 noname -0.2701 11 C8 9.5342 -11.4091 -0.5898 C.2 1 noname 0.1147 12 C9 15.9504 -9.7780 0.5212 C.2 1 noname 0.0122 13 C10 8.4951 -11.1940 0.3672 C.2 1 noname 0.1282 14 C11 9.2611 -12.3170 -1.6308 C.2 1 noname 0.0444 15 O2 16.9965 -9.3069 1.0253 O.2 1 noname -0.2962 16 N2 16.0194 -10.9360 -0.1717 N.3 1 noname -0.0777 17 O3 8.6200 -10.4130 1.3353 O.2 1 noname -0.2690 18 N3 7.3040 -11.8470 0.2623 N.3 1 noname -0.1036 19 C12 8.0181 -12.9820 -1.7177 C.2 1 noname 0.0279 20 C13 17.2084 -11.6960 -0.3297 C.3 1 noname 0.0070 21 C14 7.0380 -12.7250 -0.7396 C.2 1 noname 0.0704 22 C15 7.6900 -13.8960 -2.7318 C.2 1 noname 0.0389 23 C16 16.9003 -12.9670 -1.1457 C.3 1 noname -0.0147 24 N4 5.8379 -13.3470 -0.7966 N.2 1 noname -0.1689 25 N5 6.4709 -14.4870 -2.7357 N.2 1 noname -0.1957 26 C17 15.8732 -13.8090 -0.4976 C.2 1 noname -0.0439 27 C18 5.5398 -14.2260 -1.7826 C.2 1 noname 0.1242 28 C19 14.5801 -13.9169 -1.0506 C.2 1 noname -0.0223 29 C20 16.1672 -14.4900 0.7014 C.2 1 noname -0.0527 30 O4 4.3157 -14.8170 -1.7865 O.3 1 noname -0.2091 31 C21 13.5901 -14.6869 -0.4105 C.2 1 noname -0.0114 32 C22 15.1851 -15.2650 1.3385 C.2 1 noname -0.0499 33 C23 3.9687 -15.7189 -2.8385 C.3 1 noname 0.0456 34 Cl2 12.0370 -14.7929 -1.0725 Cl 1 noname -0.0843 35 C24 13.8970 -15.3629 0.7844 C.2 1 noname -0.0270 36 H1 13.4094 -6.0970 1.3802 H 1 noname 0.0639 37 H2 10.3713 -9.6450 1.0862 H 1 noname 0.1375 38 H3 13.5104 -10.8131 0.2941 H 1 noname 0.0648 39 H4 15.5164 -7.2099 1.1302 H 1 noname 0.0631 40 H5 9.9721 -12.5060 -2.3407 H 1 noname 0.0640 41 H6 15.2053 -11.2800 -0.5686 H 1 noname 0.1313 42 H7 6.6209 -11.6779 0.9283 H 1 noname 0.1390 43 H8 17.9534 -11.1039 -0.8636 H 1 noname 0.0436 44 H9 17.6084 -11.9709 0.6483 H 1 noname 0.0436 45 H10 8.3620 -14.1210 -3.4667 H 1 noname 0.0848 46 H11 16.5673 -12.6579 -2.1386 H 1 noname 0.0329 47 H12 17.8183 -13.5450 -1.2646 H 1 noname 0.0329 48 H13 14.3601 -13.4189 -1.9156 H 1 noname 0.0641 49 H14 17.0982 -14.4179 1.1135 H 1 noname 0.0625 50 H15 15.4051 -15.7549 2.2056 H 1 noname 0.0623 51 H16 4.6557 -16.5669 -2.8514 H 1 noname 0.0536 52 H17 4.0036 -15.2068 -3.8015 H 1 noname 0.0536 53 H18 2.9556 -16.0859 -2.6704 H 1 noname 0.0536 54 H19 13.1889 -15.9259 1.2595 H 1 noname 0.0638 @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 36 1 8 5 8 1 9 5 37 1 10 6 9 2 11 6 38 1 12 7 9 1 13 7 39 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 40 1 25 16 20 1 26 16 41 1 27 18 21 1 28 18 42 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 43 1 33 20 44 1 34 21 24 1 35 22 25 2 36 22 45 1 37 23 26 1 38 23 46 1 39 23 47 1 40 24 27 2 41 25 27 1 42 26 28 2 43 26 29 1 44 27 30 1 45 28 31 1 46 28 48 1 47 29 32 2 48 29 49 1 49 30 33 1 50 31 34 1 51 31 35 2 52 32 35 1 53 32 50 1 54 33 51 1 55 33 52 1 56 33 53 1 57 35 54 1 @SUBSTRUCTURE 1 noname 1