@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442261 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.8686 -19.6541 1.2779 Cl 1 noname -0.0607 2 C1 17.0065 -20.8540 0.8709 C.2 1 noname 0.0542 3 C2 18.3755 -20.5059 0.9630 C.2 1 noname 0.0560 4 C3 16.6245 -22.1640 0.4489 C.2 1 noname 0.0302 5 F1 18.7805 -19.3229 1.3500 F 1 noname -0.1575 6 C4 19.3665 -21.4399 0.6361 C.2 1 noname 0.0108 7 C5 17.6535 -23.0930 0.1210 C.2 1 noname 0.0006 8 C6 15.1834 -22.5660 0.3740 C.3 1 noname 0.0348 9 C7 19.0074 -22.7239 0.2161 C.2 1 noname -0.0095 10 Cl2 17.3714 -24.6930 -0.3689 Cl 1 noname -0.0816 11 S1 14.8043 -24.0710 1.3040 S.3 1 noname -0.1008 12 C8 14.6954 -22.7129 -1.0789 C.3 1 noname -0.0487 13 C9 14.9343 -23.6429 2.9821 C.2 1 noname -0.0047 14 C10 13.8192 -23.7258 3.8261 C.2 1 noname 0.0431 15 C11 16.1523 -23.2128 3.5312 C.2 1 noname -0.0112 16 N1 13.9422 -23.3748 5.1252 N.2 1 noname -0.2601 17 N2 12.6322 -24.1398 3.3652 N.3 1 noname -0.1130 18 C12 16.2892 -22.8238 4.8883 C.2 1 noname -0.0367 19 C13 15.1072 -22.9367 5.6643 C.2 1 noname 0.0056 20 C14 17.5412 -22.3517 5.4333 C.2 1 noname -0.0107 21 C15 17.6761 -21.9706 6.7924 C.2 1 noname 0.0174 22 C16 18.7071 -22.2176 4.6383 C.2 1 noname -0.0370 23 C17 18.8941 -21.5166 7.3334 C.2 1 noname 0.0634 24 C18 19.9251 -21.7686 5.1704 C.2 1 noname -0.0006 25 F2 18.8560 -21.0805 8.5635 F 1 noname -0.1570 26 C19 20.0631 -21.4465 6.5385 C.2 1 noname 0.0370 27 C20 21.3350 -21.0105 7.0205 C.2 1 noname 0.0304 28 O1 22.1260 -20.5214 6.1795 O.2 1 noname -0.2915 29 N3 21.8090 -21.0904 8.3116 N.3 1 noname -0.0651 30 C21 22.8829 -20.2504 8.7517 C.3 1 noname 0.0076 31 C22 21.3699 -22.0614 9.2707 C.3 1 noname 0.0076 32 C23 24.1039 -21.0903 9.1517 C.3 1 noname -0.0241 33 C24 22.5449 -22.9433 9.7268 C.3 1 noname -0.0241 34 C25 23.7169 -22.0943 10.2518 C.3 1 noname 0.0121 35 N4 24.8688 -22.9583 10.5999 N.3 1 noname -0.3002 36 C26 25.9988 -22.1912 11.1510 C.3 1 noname -0.0014 37 C27 24.5518 -23.9113 11.6759 C.3 1 noname -0.0014 38 C28 26.8648 -23.2192 11.8830 C.3 1 noname -0.0392 39 C29 25.9088 -24.3652 12.2210 C.3 1 noname -0.0392 40 H1 20.3535 -21.1879 0.7041 H 1 noname 0.0654 41 H2 14.5344 -21.8109 0.8100 H 1 noname 0.0468 42 H3 19.7494 -23.3889 -0.0138 H 1 noname 0.0639 43 H4 14.8923 -21.7929 -1.6309 H 1 noname 0.0245 44 H5 15.1833 -23.5449 -1.5829 H 1 noname 0.0245 45 H6 13.6203 -22.8939 -1.0749 H 1 noname 0.0245 46 H7 16.9532 -23.1948 2.9072 H 1 noname 0.0642 47 H8 11.8721 -24.1867 3.9652 H 1 noname 0.1258 48 H9 12.5341 -24.3907 2.4332 H 1 noname 0.1258 49 H10 15.0961 -22.6917 6.6523 H 1 noname 0.0846 50 H11 16.8730 -21.9986 7.4195 H 1 noname 0.0660 51 H12 18.6981 -22.4436 3.6454 H 1 noname 0.0629 52 H13 20.7291 -21.6995 4.5425 H 1 noname 0.0631 53 H14 23.1939 -19.5333 7.9897 H 1 noname 0.0436 54 H15 22.5489 -19.6843 9.6217 H 1 noname 0.0436 55 H16 20.9498 -21.5503 10.1377 H 1 noname 0.0436 56 H17 20.6248 -22.7434 8.8647 H 1 noname 0.0436 57 H18 24.4759 -21.6273 8.2778 H 1 noname 0.0296 58 H19 24.8819 -20.4203 9.5158 H 1 noname 0.0296 59 H20 22.1888 -23.6083 10.5129 H 1 noname 0.0296 60 H21 22.8868 -23.5443 8.8828 H 1 noname 0.0296 61 H22 23.3868 -21.5432 11.1349 H 1 noname 0.0468 62 H23 25.6447 -21.4432 11.8640 H 1 noname 0.0430 63 H24 26.5698 -21.7092 10.3570 H 1 noname 0.0430 64 H25 23.9867 -23.4212 12.4710 H 1 noname 0.0430 65 H26 23.9927 -24.7652 11.2919 H 1 noname 0.0430 66 H27 27.2968 -22.7861 12.7861 H 1 noname 0.0280 67 H28 27.6558 -23.5791 11.2240 H 1 noname 0.0280 68 H29 26.2277 -25.2772 11.7150 H 1 noname 0.0280 69 H30 25.8557 -24.5312 13.2980 H 1 noname 0.0280 @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 40 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 41 1 15 9 42 1 16 11 13 1 17 12 43 1 18 12 44 1 19 12 45 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 46 1 26 16 19 2 27 17 47 1 28 17 48 1 29 18 20 1 30 18 19 1 31 19 49 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 50 1 36 22 24 2 37 22 51 1 38 23 25 1 39 23 26 2 40 24 26 1 41 24 52 1 42 26 27 1 43 27 28 2 44 27 29 1 45 29 30 1 46 29 31 1 47 30 32 1 48 30 53 1 49 30 54 1 50 31 33 1 51 31 55 1 52 31 56 1 53 32 34 1 54 32 57 1 55 32 58 1 56 33 34 1 57 33 59 1 58 33 60 1 59 34 35 1 60 34 61 1 61 35 36 1 62 35 37 1 63 36 38 1 64 36 62 1 65 36 63 1 66 37 39 1 67 37 64 1 68 37 65 1 69 38 39 1 70 38 66 1 71 38 67 1 72 39 68 1 73 39 69 1 @SUBSTRUCTURE 1 noname 1