@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3452 75 78 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.2553 2.6242 1.2662 Cl 1 noname -0.0774 2 C1 4.3903 2.6232 -0.4286 C.2 1 noname 0.0115 3 C2 3.3592 2.1653 -1.2954 C.2 1 noname 0.0254 4 C3 5.5962 3.1132 -0.9665 C.2 1 noname -0.0217 5 C4 3.5702 2.2064 -2.7013 C.2 1 noname 0.0115 6 C5 2.1392 1.6653 -0.7654 C.2 1 noname 0.0287 7 C6 5.7911 3.1533 -2.3534 C.2 1 noname -0.0405 8 Cl2 2.4242 1.6674 -3.8352 Cl 1 noname -0.0774 9 C7 4.7841 2.7014 -3.2163 C.2 1 noname -0.0217 10 C8 2.0162 0.3364 -0.2914 C.2 1 noname 0.0663 11 C9 1.0132 2.5134 -0.7083 C.2 1 noname 0.0052 12 N1 0.8152 -0.0774 0.1936 N.2 1 noname -0.1814 13 N2 3.0910 -0.4964 -0.3273 N.3 1 noname -0.1055 14 C10 -0.2057 2.0414 -0.1953 C.2 1 noname 0.0050 15 C11 -0.2847 0.7086 0.2576 C.2 1 noname 0.0613 16 C12 3.1520 -1.7822 0.0886 C.2 1 noname 0.0451 17 C13 -1.3706 2.8184 -0.1043 C.2 1 noname 0.0304 18 N3 -1.4448 0.2176 0.7496 N.2 1 noname -0.1929 19 O1 4.2579 -2.3522 -0.0342 O.2 1 noname -0.2732 20 N4 2.1030 -2.4522 0.6187 N.3 1 noname -0.0553 21 N5 -2.5056 2.2725 0.3987 N.2 1 noname -0.2262 22 C14 -2.5568 0.9857 0.8227 C.2 1 noname 0.0981 23 C15 2.1569 -3.7980 1.0747 C.3 1 noname 0.0153 24 N6 -3.6888 0.4467 1.3117 N.3 1 noname -0.0682 25 C16 1.8059 -3.8280 2.5717 C.3 1 noname -0.0373 26 C17 1.1459 -4.6389 0.2778 C.3 1 noname -0.0373 27 C18 -4.9018 1.1737 1.4247 C.3 1 noname 0.0029 28 C19 1.7938 -5.2749 3.0897 C.3 1 noname -0.0518 29 C20 1.1279 -6.0868 0.7938 C.3 1 noname -0.0518 30 C21 -6.0138 0.2688 1.9728 C.3 1 noname -0.0389 31 C22 0.7878 -6.1188 2.2928 C.3 1 noname -0.0532 32 C23 -6.3558 -0.8550 0.9799 C.3 1 noname -0.0392 33 C24 -7.5078 -1.7229 1.5139 C.3 1 noname -0.0018 34 N7 -7.1659 -2.3279 2.8229 N.3 1 noname -0.3038 35 C25 -8.3949 -2.6788 3.5709 C.3 1 noname -0.0046 36 C26 -6.3020 -3.5158 2.6399 C.3 1 noname -0.0046 37 C27 -8.9829 -1.4398 4.2579 C.3 1 noname -0.0524 38 C28 -5.4971 -3.8037 3.9139 C.3 1 noname -0.0524 39 H1 6.3421 3.4462 -0.3534 H 1 noname 0.0638 40 H2 6.6670 3.5103 -2.7353 H 1 noname 0.0623 41 H3 4.9461 2.7354 -4.2241 H 1 noname 0.0638 42 H4 1.0812 3.4774 -1.0443 H 1 noname 0.0638 43 H5 3.9130 -0.1303 -0.6872 H 1 noname 0.1400 44 H6 -1.3737 3.7915 -0.4132 H 1 noname 0.0848 45 H7 1.2580 -1.9841 0.6987 H 1 noname 0.1326 46 H8 3.1518 -4.2290 0.9408 H 1 noname 0.0469 47 H9 -3.6718 -0.4801 1.5938 H 1 noname 0.1312 48 H10 0.8229 -3.3810 2.7277 H 1 noname 0.0282 49 H11 2.5478 -3.2559 3.1287 H 1 noname 0.0282 50 H12 0.1479 -4.2079 0.3788 H 1 noname 0.0282 51 H13 1.4268 -4.6399 -0.7750 H 1 noname 0.0282 52 H14 -5.2008 1.5568 0.4468 H 1 noname 0.0433 53 H15 -4.7608 2.0138 2.1077 H 1 noname 0.0433 54 H16 2.7908 -5.7048 2.9868 H 1 noname 0.0267 55 H17 1.5128 -5.2778 4.1427 H 1 noname 0.0267 56 H18 2.1068 -6.5397 0.6339 H 1 noname 0.0267 57 H19 0.3789 -6.6558 0.2429 H 1 noname 0.0267 58 H20 -6.9048 0.8728 2.1458 H 1 noname 0.0280 59 H21 -5.6918 -0.1640 2.9218 H 1 noname 0.0280 60 H22 -0.2181 -5.7247 2.4448 H 1 noname 0.0266 61 H23 0.8228 -7.1497 2.6468 H 1 noname 0.0266 62 H24 -5.4739 -1.4699 0.8059 H 1 noname 0.0280 63 H25 -6.6638 -0.4119 0.0330 H 1 noname 0.0280 64 H26 -7.7389 -2.5048 0.7880 H 1 noname 0.0430 65 H27 -8.3818 -1.0799 1.6079 H 1 noname 0.0430 66 H28 -9.1379 -3.1157 2.9010 H 1 noname 0.0427 67 H29 -8.1689 -3.4047 4.3519 H 1 noname 0.0427 68 H30 -6.9041 -4.3877 2.3800 H 1 noname 0.0427 69 H31 -5.5851 -3.3437 1.8380 H 1 noname 0.0427 70 H32 -9.8379 -1.7367 4.8660 H 1 noname 0.0243 71 H33 -8.2270 -0.9867 4.9010 H 1 noname 0.0243 72 H34 -9.3099 -0.7107 3.5190 H 1 noname 0.0243 73 H35 -4.7972 -4.6166 3.7200 H 1 noname 0.0243 74 H36 -4.9392 -2.9116 4.2009 H 1 noname 0.0243 75 H37 -6.1591 -4.0936 4.7279 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 39 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 40 1 14 9 41 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 42 1 19 12 15 1 20 13 16 1 21 13 43 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 44 1 29 18 22 1 30 20 23 1 31 20 45 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 26 1 36 23 46 1 37 24 27 1 38 24 47 1 39 25 28 1 40 25 48 1 41 25 49 1 42 26 29 1 43 26 50 1 44 26 51 1 45 27 30 1 46 27 52 1 47 27 53 1 48 28 31 1 49 28 54 1 50 28 55 1 51 29 31 1 52 29 56 1 53 29 57 1 54 30 32 1 55 30 58 1 56 30 59 1 57 31 60 1 58 31 61 1 59 32 33 1 60 32 62 1 61 32 63 1 62 33 34 1 63 33 64 1 64 33 65 1 65 34 35 1 66 34 36 1 67 35 37 1 68 35 66 1 69 35 67 1 70 36 38 1 71 36 68 1 72 36 69 1 73 37 70 1 74 37 71 1 75 37 72 1 76 38 73 1 77 38 74 1 78 38 75 1 @SUBSTRUCTURE 1 noname 1