@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447839 59 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.6376 -10.0517 5.3829 Cl 1 noname -0.0747 2 C1 0.5396 -11.5127 6.2650 C.2 1 noname 0.0132 3 C2 -0.7294 -12.1306 6.4540 C.2 1 noname -0.0040 4 C3 1.7065 -12.1096 6.8270 C.2 1 noname 0.0074 5 C4 -1.9385 -11.6215 5.9130 C.2 1 noname -0.0582 6 C5 -0.8184 -13.3236 7.1991 C.2 1 noname -0.0366 7 C6 1.5845 -13.3166 7.5751 C.2 1 noname -0.0193 8 C7 3.0045 -11.5626 6.6811 C.2 1 noname -0.0191 9 C8 -2.9095 -10.9625 6.7071 C.2 1 noname -0.0380 10 C9 -2.1785 -11.7955 4.5331 C.2 1 noname -0.0365 11 C10 0.3234 -13.9096 7.7551 C.2 1 noname -0.0401 12 C11 2.7205 -13.9305 8.1432 C.2 1 noname 0.0091 13 C12 4.1294 -12.1795 7.2501 C.2 1 noname 0.0010 14 C13 -4.0906 -10.5055 6.0972 C.2 1 noname -0.0341 15 C14 -2.7566 -10.7075 8.1552 C.3 1 noname 0.0029 16 C15 -3.3586 -11.3335 3.9031 C.2 1 noname -0.0305 17 C16 4.0064 -13.3725 7.9892 C.2 1 noname 0.0024 18 C17 -4.3147 -10.6844 4.7232 C.2 1 noname -0.0007 19 C18 -3.5916 -11.5204 2.4271 C.3 1 noname 0.0310 20 C19 5.1214 -13.9754 8.5462 C.2 1 noname 0.0841 21 O1 -5.4767 -10.2104 4.2212 O.3 1 noname -0.2852 22 C20 -2.4237 -12.2514 1.7022 C.3 1 noname -0.0405 23 C21 -3.7527 -10.1434 1.7262 C.3 1 noname -0.0405 24 C22 -4.8667 -12.3734 2.1832 C.3 1 noname -0.0405 25 O2 5.0434 -15.0054 9.1993 O.2 1 noname -0.2598 26 O3 6.3324 -13.4654 8.3983 O.3 1 noname -0.2191 27 C23 -2.6977 -12.4234 0.1962 C.3 1 noname -0.0400 28 C24 -4.0468 -10.3153 0.2242 C.3 1 noname -0.0400 29 C25 -5.1518 -12.5283 0.6772 C.3 1 noname -0.0400 30 C26 -2.8718 -11.0403 -0.4527 C.3 1 noname -0.0475 31 C27 -3.9768 -13.2533 0.0012 C.3 1 noname -0.0475 32 C28 -5.3358 -11.1373 0.0432 C.3 1 noname -0.0475 33 H1 -1.7225 -13.7786 7.3421 H 1 noname 0.0629 34 H2 3.1545 -10.7015 6.1551 H 1 noname 0.0629 35 H3 -1.4675 -12.2725 3.9791 H 1 noname 0.0633 36 H4 0.2264 -14.7745 8.2901 H 1 noname 0.0629 37 H5 2.6134 -14.7965 8.6762 H 1 noname 0.0637 38 H6 5.0464 -11.7495 7.1202 H 1 noname 0.0631 39 H7 -4.7967 -10.0294 6.6602 H 1 noname 0.0653 40 H8 -1.7986 -11.0554 8.5412 H 1 noname 0.0280 41 H9 -2.8276 -9.6354 8.3432 H 1 noname 0.0280 42 H10 -3.5526 -11.2164 8.6992 H 1 noname 0.0280 43 H11 -6.0628 -9.7813 4.8793 H 1 noname 0.2182 44 H12 -2.2807 -13.2434 2.1342 H 1 noname 0.0278 45 H13 -1.4997 -11.6803 1.8152 H 1 noname 0.0278 46 H14 -2.8367 -9.5613 1.8452 H 1 noname 0.0278 47 H15 -4.5758 -9.5783 2.1602 H 1 noname 0.0278 48 H16 -4.7358 -13.3634 2.6242 H 1 noname 0.0278 49 H17 -5.7398 -11.9084 2.6382 H 1 noname 0.0278 50 H18 7.0323 -13.9873 8.8414 H 1 noname 0.2216 51 H19 -1.8568 -12.9383 -0.2686 H 1 noname 0.0303 52 H20 -4.1758 -9.3343 -0.2337 H 1 noname 0.0303 53 H21 -6.0618 -13.1113 0.5402 H 1 noname 0.0303 54 H22 -1.9588 -10.4572 -0.3276 H 1 noname 0.0272 55 H23 -3.0749 -11.1562 -1.5177 H 1 noname 0.0272 56 H24 -3.8469 -14.2403 0.4473 H 1 noname 0.0272 57 H25 -4.1799 -13.3703 -1.0647 H 1 noname 0.0272 58 H26 -5.5539 -11.2463 -1.0196 H 1 noname 0.0272 59 H27 -6.1689 -10.6233 0.5243 H 1 noname 0.0272 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 2 11 6 33 1 12 7 12 2 13 7 11 1 14 8 13 1 15 8 34 1 16 9 14 1 17 9 15 1 18 10 16 2 19 10 35 1 20 11 36 1 21 12 17 1 22 12 37 1 23 13 17 2 24 13 38 1 25 14 18 2 26 14 39 1 27 15 40 1 28 15 41 1 29 15 42 1 30 16 19 1 31 16 18 1 32 17 20 1 33 18 21 1 34 19 22 1 35 19 23 1 36 19 24 1 37 20 25 2 38 20 26 1 39 21 43 1 40 22 27 1 41 22 44 1 42 22 45 1 43 23 28 1 44 23 46 1 45 23 47 1 46 24 29 1 47 24 48 1 48 24 49 1 49 26 50 1 50 27 30 1 51 27 31 1 52 27 51 1 53 28 32 1 54 28 30 1 55 28 52 1 56 29 31 1 57 29 32 1 58 29 53 1 59 30 54 1 60 30 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1