@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4174 61 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.8103 2.0820 4.8022 Cl 1 noname -0.0766 2 C1 3.2763 2.2811 3.9652 C.2 1 noname 0.0158 3 C2 3.5003 1.7801 2.6522 C.2 1 noname 0.0269 4 C3 4.2984 2.9812 4.6353 C.2 1 noname -0.0208 5 C4 2.4792 1.0681 1.9692 C.2 1 noname 0.0579 6 C5 4.7644 1.9981 2.0362 C.2 1 noname 0.0158 7 C6 5.5394 3.1892 4.0193 C.2 1 noname -0.0362 8 C7 2.3401 -0.3399 2.0913 C.2 1 noname 0.1043 9 C8 1.5781 1.7622 1.1532 C.2 1 noname 0.0084 10 Cl2 5.1494 1.4452 0.4752 Cl 1 noname -0.0766 11 C9 5.7714 2.7002 2.7263 C.2 1 noname -0.0208 12 O1 3.1451 -0.9648 2.8213 O.2 1 noname -0.2741 13 N1 1.3360 -1.0159 1.4193 N.3 1 noname -0.1269 14 C10 0.5550 1.0772 0.4662 C.2 1 noname -0.0202 15 C11 0.4389 -0.3298 0.6062 C.2 1 noname 0.0051 16 C12 1.2270 -2.4429 1.5703 C.3 1 noname -0.0003 17 C13 -0.3530 1.7723 -0.3547 C.2 1 noname 0.0105 18 C14 -0.5981 -0.9857 -0.0957 C.2 1 noname -0.0086 19 N2 -1.3281 1.0923 -1.0037 N.2 1 noname -0.2660 20 C15 -1.4812 -0.2507 -0.9037 C.2 1 noname 0.0304 21 N3 -2.4673 -0.8907 -1.5647 N.3 1 noname -0.1085 22 C16 -3.4034 -0.2176 -2.3937 C.3 1 noname 0.0014 23 C17 -4.3996 -1.2216 -2.9917 C.3 1 noname -0.0402 24 C18 -5.2367 -1.8986 -1.8946 C.3 1 noname -0.0509 25 C19 -6.2368 -2.8856 -2.5166 C.3 1 noname -0.0403 26 C20 -7.0419 -3.6106 -1.4245 C.3 1 noname -0.0018 27 N4 -6.1549 -4.3896 -0.5334 N.3 1 noname -0.3038 28 C21 -6.8610 -4.7335 0.7197 C.3 1 noname -0.0046 29 C22 -5.6019 -5.5876 -1.2104 C.3 1 noname -0.0046 30 C23 -5.8880 -5.2675 1.7798 C.3 1 noname -0.0524 31 C24 -4.0719 -5.5385 -1.1383 C.3 1 noname -0.0524 32 H1 4.1483 3.3443 5.5784 H 1 noname 0.0638 33 H2 6.2754 3.6973 4.5124 H 1 noname 0.0623 34 H3 1.6630 2.7773 1.0532 H 1 noname 0.0638 35 H4 6.6824 2.8623 2.2934 H 1 noname 0.0638 36 H5 1.3339 -2.9239 0.5973 H 1 noname 0.0403 37 H6 0.2499 -2.6929 1.9884 H 1 noname 0.0403 38 H7 1.9860 -2.8619 2.2324 H 1 noname 0.0403 39 H8 -0.2861 2.7854 -0.4687 H 1 noname 0.0846 40 H9 -0.7172 -1.9958 -0.0226 H 1 noname 0.0673 41 H10 -2.5444 -1.8516 -1.4666 H 1 noname 0.1296 42 H11 -3.9495 0.5274 -1.8106 H 1 noname 0.0432 43 H12 -2.8765 0.2824 -3.2077 H 1 noname 0.0432 44 H13 -5.0656 -0.6905 -3.6727 H 1 noname 0.0279 45 H14 -3.8526 -1.9806 -3.5527 H 1 noname 0.0279 46 H15 -4.5747 -2.4366 -1.2145 H 1 noname 0.0267 47 H16 -5.7808 -1.1385 -1.3325 H 1 noname 0.0267 48 H17 -6.9289 -2.3365 -3.1565 H 1 noname 0.0279 49 H18 -5.6988 -3.6116 -3.1256 H 1 noname 0.0279 50 H19 -7.5750 -2.8525 -0.8484 H 1 noname 0.0430 51 H20 -7.7760 -4.2695 -1.8905 H 1 noname 0.0430 52 H21 -7.3311 -3.8374 1.1297 H 1 noname 0.0427 53 H22 -7.6361 -5.4765 0.5257 H 1 noname 0.0427 54 H23 -5.9500 -6.5066 -0.7373 H 1 noname 0.0427 55 H24 -5.8930 -5.6235 -2.2604 H 1 noname 0.0427 56 H25 -6.4191 -5.4035 2.7219 H 1 noname 0.0243 57 H26 -5.4740 -6.2245 1.4638 H 1 noname 0.0243 58 H27 -5.0780 -4.5524 1.9238 H 1 noname 0.0243 59 H28 -3.6579 -6.4215 -1.6233 H 1 noname 0.0243 60 H29 -3.7099 -4.6444 -1.6473 H 1 noname 0.0243 61 H30 -3.7499 -5.5154 -0.0972 H 1 noname 0.0243 @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 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 33 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 34 1 18 11 35 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 36 1 25 16 37 1 26 16 38 1 27 17 19 2 28 17 39 1 29 18 20 2 30 18 40 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 41 1 35 22 23 1 36 22 42 1 37 22 43 1 38 23 24 1 39 23 44 1 40 23 45 1 41 24 25 1 42 24 46 1 43 24 47 1 44 25 26 1 45 25 48 1 46 25 49 1 47 26 27 1 48 26 50 1 49 26 51 1 50 27 28 1 51 27 29 1 52 28 30 1 53 28 52 1 54 28 53 1 55 29 31 1 56 29 54 1 57 29 55 1 58 30 56 1 59 30 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 31 61 1 @SUBSTRUCTURE 1 noname 1