@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448962 76 79 1 SMALL USER_CHARGES @ATOM 1 Cl1 27.5664 -8.3211 -1.9593 Cl 1 noname -0.0843 2 C1 28.2664 -9.7210 -1.3183 C.2 1 noname -0.0112 3 C2 27.4493 -10.7419 -0.7983 C.2 1 noname -0.0213 4 C3 29.6642 -9.8679 -1.2943 C.2 1 noname -0.0269 5 C4 28.0083 -11.9178 -0.2522 C.2 1 noname -0.0422 6 C5 30.2381 -11.0279 -0.7492 C.2 1 noname -0.0497 7 C6 29.4142 -12.0408 -0.2322 C.2 1 noname -0.0517 8 C7 27.1852 -13.0267 0.3107 C.3 1 noname 0.0052 9 C8 25.7233 -13.1356 -0.2222 C.3 1 noname 0.0493 10 C9 27.1882 -13.0017 1.8506 C.3 1 noname -0.0302 11 N1 24.7892 -12.2166 0.3938 N.3 1 noname -0.0591 12 C10 25.2422 -14.5455 -0.1851 C.2 1 noname -0.0428 13 C11 26.2432 -11.9416 2.4746 C.3 1 noname 0.0513 14 C12 25.0532 -11.6546 1.6248 C.2 1 noname 0.0488 15 C13 23.5352 -11.8936 -0.2740 C.3 1 noname 0.0369 16 C14 25.2301 -15.3164 -1.3680 C.2 1 noname -0.0415 17 C15 24.7842 -15.1434 1.0078 C.2 1 noname -0.0415 18 C16 25.7242 -12.4605 3.8516 C.3 1 noname 0.0471 19 C17 27.0061 -10.6136 2.7097 C.3 1 noname -0.0507 20 O1 24.2311 -10.8416 2.1078 O.2 1 noname -0.2922 21 C18 23.7181 -11.5805 -1.7819 C.3 1 noname -0.0240 22 C19 22.5002 -13.0005 0.0349 C.3 1 noname 0.0740 23 C20 24.7731 -16.6452 -1.3609 C.2 1 noname -0.0245 24 C21 24.3261 -16.4713 1.0228 C.2 1 noname -0.0245 25 C22 26.7151 -12.8295 4.8316 C.2 1 noname 0.1353 26 C23 23.4751 -12.6054 -2.8968 C.3 1 noname -0.0489 27 C24 22.7941 -10.5895 -2.4988 C.3 1 noname -0.0489 28 S1 20.7582 -12.6005 -0.2200 S 1 noname 0.0482 29 C25 24.3191 -17.2271 -0.1629 C.2 1 noname -0.0122 30 O2 27.9150 -12.7794 4.6227 O.2 1 noname -0.2556 31 O3 26.3140 -13.2574 6.0116 O.3 1 noname -0.2186 32 C26 22.7451 -11.5294 -3.7057 C.3 1 noname -0.0526 33 O4 20.1262 -13.9174 0.4099 O.2 1 noname -0.1902 34 O5 20.4562 -12.2944 -1.7488 O.2 1 noname -0.1902 35 C27 20.0992 -11.2735 0.8239 C.3 1 noname 0.0709 36 Cl2 23.7650 -18.8240 -0.1509 Cl 1 noname -0.0846 37 C28 18.5722 -11.4394 0.9120 C.3 1 noname -0.0437 38 C29 20.7001 -11.3784 2.2359 C.3 1 noname -0.0437 39 C30 20.3952 -9.8845 0.2310 C.3 1 noname -0.0437 40 H1 26.4403 -10.6159 -0.7932 H 1 noname 0.0641 41 H2 30.2701 -9.1349 -1.6682 H 1 noname 0.0638 42 H3 31.2520 -11.1338 -0.7302 H 1 noname 0.0623 43 H4 29.8451 -12.8787 0.1617 H 1 noname 0.0625 44 H5 27.6962 -13.9466 0.0137 H 1 noname 0.0372 45 H6 25.8002 -12.8656 -1.2761 H 1 noname 0.0529 46 H7 28.2070 -12.8436 2.2077 H 1 noname 0.0284 47 H8 26.8901 -13.9906 2.1967 H 1 noname 0.0284 48 H9 23.1292 -10.9766 0.1439 H 1 noname 0.0488 49 H10 25.5571 -14.9084 -2.2449 H 1 noname 0.0626 50 H11 24.7651 -14.6054 1.8718 H 1 noname 0.0626 51 H12 25.0961 -13.3365 3.6867 H 1 noname 0.0383 52 H13 25.1011 -11.6875 4.3067 H 1 noname 0.0383 53 H14 26.3950 -9.9326 3.3047 H 1 noname 0.0241 54 H15 27.2410 -10.1256 1.7657 H 1 noname 0.0241 55 H16 27.9380 -10.7966 3.2417 H 1 noname 0.0241 56 H17 24.7080 -11.1385 -1.8708 H 1 noname 0.0319 57 H18 22.6002 -13.2694 1.0869 H 1 noname 0.0480 58 H19 22.7172 -13.8854 -0.5570 H 1 noname 0.0480 59 H20 24.7741 -17.1802 -2.2298 H 1 noname 0.0638 60 H21 23.9951 -16.8772 1.8989 H 1 noname 0.0638 61 H22 22.8281 -13.4473 -2.6527 H 1 noname 0.0270 62 H23 24.3720 -13.0093 -3.3647 H 1 noname 0.0270 63 H24 21.8322 -10.4084 -2.0278 H 1 noname 0.0270 64 H25 23.2291 -9.6085 -2.6958 H 1 noname 0.0270 65 H26 27.0489 -13.4894 6.6157 H 1 noname 0.2213 66 H27 23.3030 -11.1693 -4.5706 H 1 noname 0.0267 67 H28 21.7451 -11.7983 -4.0476 H 1 noname 0.0267 68 H29 18.1422 -10.6394 1.5160 H 1 noname 0.0249 69 H30 18.1432 -11.4033 -0.0908 H 1 noname 0.0249 70 H31 18.3302 -12.3993 1.3670 H 1 noname 0.0249 71 H32 20.2621 -10.6194 2.8850 H 1 noname 0.0249 72 H33 20.4951 -12.3663 2.6480 H 1 noname 0.0249 73 H34 21.7770 -11.2283 2.1890 H 1 noname 0.0249 74 H35 19.9261 -9.1144 0.8441 H 1 noname 0.0249 75 H36 19.9931 -9.8264 -0.7808 H 1 noname 0.0249 76 H37 21.4670 -9.7004 0.2021 H 1 noname 0.0249 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 40 1 6 4 6 2 7 4 41 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 42 1 12 7 43 1 13 8 9 1 14 8 10 1 15 8 44 1 16 9 11 1 17 9 12 1 18 9 45 1 19 10 13 1 20 10 46 1 21 10 47 1 22 11 14 1 23 11 15 1 24 12 16 2 25 12 17 1 26 13 18 1 27 13 19 1 28 13 14 1 29 14 20 2 30 15 21 1 31 15 22 1 32 15 48 1 33 16 23 1 34 16 49 1 35 17 24 2 36 17 50 1 37 18 25 1 38 18 51 1 39 18 52 1 40 19 53 1 41 19 54 1 42 19 55 1 43 21 26 1 44 21 27 1 45 21 56 1 46 22 28 1 47 22 57 1 48 22 58 1 49 23 29 2 50 23 59 1 51 24 29 1 52 24 60 1 53 25 30 2 54 25 31 1 55 26 32 1 56 26 61 1 57 26 62 1 58 27 32 1 59 27 63 1 60 27 64 1 61 28 33 2 62 28 34 2 63 28 35 1 64 29 36 1 65 31 65 1 66 32 66 1 67 32 67 1 68 35 37 1 69 35 38 1 70 35 39 1 71 37 68 1 72 37 69 1 73 37 70 1 74 38 71 1 75 38 72 1 76 38 73 1 77 39 74 1 78 39 75 1 79 39 76 1 @SUBSTRUCTURE 1 noname 1