@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446203 71 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 28.2028 -23.1009 3.4062 Cl 1 noname -0.0649 2 C1 27.6568 -21.7558 2.5262 C.2 1 noname 0.0372 3 C2 28.5107 -20.6778 2.1883 C.2 1 noname 0.0571 4 C3 26.3087 -21.7338 2.1262 C.2 1 noname -0.0143 5 F1 29.7607 -20.7287 2.5573 F 1 noname -0.1561 6 C4 28.0137 -19.5727 1.4483 C.2 1 noname 0.0089 7 C5 25.8086 -20.6477 1.3963 C.2 1 noname -0.0540 8 C6 26.6546 -19.5817 1.0633 C.2 1 noname -0.0387 9 C7 28.8086 -18.3766 1.0203 C.3 1 noname 0.0318 10 C8 29.2286 -18.3166 -0.4786 C.3 1 noname 0.1120 11 C9 30.1506 -18.0546 1.7094 C.3 1 noname 0.0905 12 C10 29.3596 -19.6316 -1.1605 C.2 1 noname 0.1375 13 C11 28.1705 -17.7595 -1.3365 C.2 1 noname 0.0348 14 C12 30.5106 -17.4255 -0.4965 C.3 1 noname 0.0284 15 N1 30.6596 -16.9575 0.8834 N.3 1 noname -0.3014 16 C13 30.0786 -17.6075 3.1094 C.2 1 noname 0.1396 17 O1 30.1276 -20.5455 -0.7905 O.2 1 noname -0.2709 18 N2 28.5305 -19.7655 -2.2085 N.3 1 noname -0.1262 19 N3 27.5675 -16.5484 -1.2465 N.2 1 noname -0.2284 20 C14 27.8075 -18.6565 -2.3355 C.2 1 noname 0.0314 21 C15 31.8176 -18.1264 -0.9445 C.3 1 noname -0.0314 22 O2 28.9785 -17.5935 3.7055 O.2 1 noname -0.2694 23 N4 31.2465 -17.2005 3.6645 N.3 1 noname -0.1240 24 C16 26.5954 -16.1784 -2.1244 C.2 1 noname 0.0281 25 C17 26.8104 -18.3204 -3.2615 C.2 1 noname 0.0168 26 C18 33.1046 -17.2614 -0.8944 C.3 1 noname -0.0367 27 C19 31.5075 -16.7164 4.9115 C.2 1 noname 0.0285 28 C20 26.1924 -17.0573 -3.1544 C.2 1 noname 0.0288 29 C21 32.9035 -15.9074 -1.6004 C.3 1 noname -0.0601 30 C22 33.5905 -17.0224 0.5506 C.3 1 noname -0.0601 31 C23 34.2105 -18.0364 -1.6384 C.3 1 noname -0.0601 32 C24 32.8465 -16.3463 5.1596 C.2 1 noname 0.0394 33 C25 30.5534 -16.5614 5.9406 C.2 1 noname -0.0101 34 Cl2 24.9843 -16.6013 -4.2464 Cl 1 noname -0.0714 35 O3 33.7435 -16.5053 4.1346 O.3 1 noname -0.2692 36 C26 33.2125 -15.8313 6.4216 C.2 1 noname 0.0294 37 C27 30.9254 -16.0463 7.1927 C.2 1 noname -0.0101 38 C28 35.1204 -16.1363 4.2357 C.3 1 noname 0.0424 39 C29 32.2604 -15.6732 7.4517 C.2 1 noname 0.0034 40 C30 32.6284 -15.1552 8.7128 C.2 1 noname 0.0844 41 O4 33.8063 -14.8201 8.9688 O.2 1 noname -0.2597 42 O5 31.7203 -14.9981 9.7018 O.3 1 noname -0.2191 43 H1 25.6816 -22.5057 2.3633 H 1 noname 0.0639 44 H2 24.8296 -20.6327 1.1083 H 1 noname 0.0623 45 H3 26.2705 -18.7966 0.5353 H 1 noname 0.0626 46 H4 28.1816 -17.5026 1.2254 H 1 noname 0.0390 47 H5 30.8486 -18.8865 1.6284 H 1 noname 0.0569 48 H6 30.3636 -16.5535 -1.1365 H 1 noname 0.0480 49 H7 29.9935 -16.1904 0.9974 H 1 noname 0.1233 50 H8 28.4595 -20.5525 -2.7694 H 1 noname 0.1371 51 H9 31.6745 -18.4544 -1.9754 H 1 noname 0.0288 52 H10 31.9835 -19.0104 -0.3274 H 1 noname 0.0288 53 H11 32.0155 -17.2504 3.0745 H 1 noname 0.1372 54 H12 26.1614 -15.2593 -2.0284 H 1 noname 0.0855 55 H13 26.5434 -18.9804 -3.9934 H 1 noname 0.0656 56 H14 32.2035 -15.2913 -1.0354 H 1 noname 0.0236 57 H15 32.5114 -16.0683 -2.6054 H 1 noname 0.0236 58 H16 33.8565 -15.3813 -1.6683 H 1 noname 0.0236 59 H17 33.5815 -17.9593 1.1076 H 1 noname 0.0236 60 H18 32.9535 -16.2983 1.0576 H 1 noname 0.0236 61 H19 34.6075 -16.6273 0.5386 H 1 noname 0.0236 62 H20 33.9145 -18.2063 -2.6743 H 1 noname 0.0236 63 H21 34.3784 -18.9984 -1.1533 H 1 noname 0.0236 64 H22 35.1405 -17.4653 -1.6263 H 1 noname 0.0236 65 H23 29.5794 -16.8203 5.7947 H 1 noname 0.0640 66 H24 34.1834 -15.5662 6.5897 H 1 noname 0.0659 67 H25 30.2113 -15.9462 7.9157 H 1 noname 0.0631 68 H26 35.6134 -16.3572 3.2887 H 1 noname 0.0535 69 H27 35.2114 -15.0682 4.4397 H 1 noname 0.0535 70 H28 35.6084 -16.7052 5.0287 H 1 noname 0.0535 71 H29 32.0993 -14.6301 10.5259 H 1 noname 0.2216 @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 43 1 8 6 8 2 9 6 9 1 10 7 8 1 11 7 44 1 12 8 45 1 13 9 10 1 14 9 11 1 15 9 46 1 16 10 12 1 17 10 13 1 18 10 14 1 19 11 15 1 20 11 16 1 21 11 47 1 22 12 17 2 23 12 18 1 24 13 19 2 25 13 20 1 26 14 21 1 27 14 15 1 28 14 48 1 29 15 49 1 30 16 22 2 31 16 23 1 32 18 20 1 33 18 50 1 34 19 24 1 35 20 25 2 36 21 26 1 37 21 51 1 38 21 52 1 39 23 27 1 40 23 53 1 41 24 28 2 42 24 54 1 43 25 28 1 44 25 55 1 45 26 29 1 46 26 30 1 47 26 31 1 48 27 32 2 49 27 33 1 50 28 34 1 51 29 56 1 52 29 57 1 53 29 58 1 54 30 59 1 55 30 60 1 56 30 61 1 57 31 62 1 58 31 63 1 59 31 64 1 60 32 35 1 61 32 36 1 62 33 37 2 63 33 65 1 64 35 38 1 65 36 39 2 66 36 66 1 67 37 39 1 68 37 67 1 69 38 68 1 70 38 69 1 71 38 70 1 72 39 40 1 73 40 41 2 74 40 42 1 75 42 71 1 @SUBSTRUCTURE 1 noname 1