@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443927 43 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 16.0107 -7.3199 -3.0821 Cl 1 noname -0.0723 2 C1 14.6846 -6.4698 -3.7171 C.2 1 noname 0.0178 3 C2 14.7176 -5.7928 -4.9620 C.2 1 noname -0.0046 4 C3 13.5006 -6.4548 -2.9511 C.2 1 noname -0.0148 5 Cl2 16.0885 -5.7447 -5.9650 Cl 1 noname -0.0793 6 C4 13.5655 -5.1198 -5.4140 C.2 1 noname -0.0194 7 C5 12.3546 -5.7657 -3.3980 C.2 1 noname -0.0177 8 C6 12.3935 -5.1117 -4.6410 C.2 1 noname -0.0445 9 N1 11.1845 -5.7387 -2.7080 N.3 1 noname 0.0181 10 C7 11.0425 -5.5677 -1.3689 C.2 1 noname 0.0953 11 N2 12.0924 -5.3936 -0.5178 N.2 1 noname -0.2067 12 C8 9.7524 -5.5486 -0.8209 C.2 1 noname 0.0607 13 C9 11.9364 -5.2126 0.8221 C.2 1 noname 0.0652 14 O1 8.5404 -5.6896 -1.4138 O.3 1 noname -0.3598 15 C10 9.6224 -5.3595 0.5521 C.2 1 noname 0.1149 16 N3 10.6913 -5.1945 1.3631 N.2 1 noname -0.2097 17 C11 7.6323 -5.5905 -0.4108 C.2 1 noname 0.0986 18 C12 8.2624 -5.3855 0.8131 C.2 1 noname 0.1003 19 C13 6.2333 -5.6654 -0.4567 C.2 1 noname 0.0318 20 N4 7.5573 -5.2564 1.9601 N.2 1 noname -0.2097 21 C14 5.4762 -5.5314 0.7362 C.2 1 noname 0.0131 22 C15 6.1983 -5.3234 1.9432 C.2 1 noname 0.0190 23 C16 4.0502 -5.6063 0.7252 C.2 1 noname -0.0388 24 C17 3.3711 -6.4453 -0.1976 C.2 1 noname -0.0003 25 C18 3.2681 -4.8453 1.6363 C.2 1 noname -0.0419 26 C19 1.9701 -6.5003 -0.1896 C.2 1 noname 0.0355 27 C20 1.8601 -4.9123 1.6363 C.2 1 noname -0.0132 28 O2 1.1540 -7.2262 -0.9735 O.3 1 noname -0.2447 29 C21 1.2300 -5.7502 0.7083 C.2 1 noname 0.0353 30 C22 -0.1819 -6.9072 -0.5545 C.3 1 noname 0.1587 31 O3 -0.0839 -5.9692 0.5284 O.3 1 noname -0.2449 32 H1 13.4656 -6.9537 -2.0610 H 1 noname 0.0655 33 H2 13.5685 -4.6297 -6.3109 H 1 noname 0.0639 34 H3 11.5674 -4.6217 -4.9869 H 1 noname 0.0639 35 H4 10.3685 -5.7977 -3.2279 H 1 noname 0.1358 36 H5 12.7543 -5.0906 1.4181 H 1 noname 0.1062 37 H6 5.7762 -5.8054 -1.3587 H 1 noname 0.0658 38 H7 5.7042 -5.2324 2.8312 H 1 noname 0.0846 39 H8 3.8841 -7.0222 -0.8656 H 1 noname 0.0657 40 H9 3.7181 -4.2213 2.3073 H 1 noname 0.0630 41 H10 1.3111 -4.3603 2.2954 H 1 noname 0.0651 42 H11 -0.6930 -7.8111 -0.2184 H 1 noname 0.0892 43 H12 -0.7340 -6.4612 -1.3824 H 1 noname 0.0892 @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 32 1 8 6 8 2 9 6 33 1 10 7 9 1 11 7 8 1 12 8 34 1 13 9 10 1 14 9 35 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 36 1 22 14 17 1 23 15 18 1 24 15 16 1 25 17 19 1 26 17 18 2 27 18 20 1 28 19 21 2 29 19 37 1 30 20 22 2 31 21 23 1 32 21 22 1 33 22 38 1 34 23 24 2 35 23 25 1 36 24 26 1 37 24 39 1 38 25 27 2 39 25 40 1 40 26 28 1 41 26 29 2 42 27 29 1 43 27 41 1 44 28 30 1 45 29 31 1 46 30 31 1 47 30 42 1 48 30 43 1 @SUBSTRUCTURE 1 noname 1