@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3444 49 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.4907 1.9742 0.9867 Cl 1 noname -0.0776 2 C1 4.4527 2.3813 -0.6631 C.2 1 noname 0.0091 3 C2 3.3066 2.2023 -1.4870 C.2 1 noname 0.0251 4 C3 5.6326 2.9233 -1.2070 C.2 1 noname -0.0220 5 C4 3.3756 2.5804 -2.8560 C.2 1 noname 0.0091 6 C5 2.1156 1.6424 -0.9530 C.2 1 noname -0.0074 7 C6 5.6895 3.2903 -2.5590 C.2 1 noname -0.0426 8 Cl2 2.0765 2.4074 -3.9399 Cl 1 noname -0.0776 9 C7 4.5655 3.1214 -3.3779 C.2 1 noname -0.0220 10 C8 1.9276 0.2444 -0.8659 C.2 1 noname 0.0526 11 C9 1.0815 2.4854 -0.4950 C.2 1 noname -0.0047 12 N1 0.7775 -0.2554 -0.3519 N.2 1 noname -0.2208 13 N2 2.8585 -0.6295 -1.2779 N.3 1 noname -0.1126 14 C10 -0.0994 1.9345 0.0330 C.2 1 noname -0.0225 15 C11 -0.2315 0.5305 0.0961 C.2 1 noname 0.0525 16 C12 -1.1754 2.6995 0.5100 C.2 1 noname 0.0249 17 N3 -1.3545 -0.0293 0.6011 N.2 1 noname -0.1939 18 N4 -2.2745 2.0826 1.0071 N.2 1 noname -0.2269 19 C13 -2.3765 0.7306 1.0581 C.2 1 noname 0.0981 20 N5 -3.4656 0.1187 1.5552 N.3 1 noname -0.0673 21 C14 -4.5906 0.8217 2.0593 C.3 1 noname 0.0157 22 C15 -5.6246 -0.1831 2.5893 C.3 1 noname 0.0112 23 N6 -5.9987 -1.1650 1.5434 N.3 1 noname -0.3025 24 C16 -6.4857 -2.4219 2.1544 C.3 1 noname -0.0046 25 C17 -7.0137 -0.5910 0.6324 C.3 1 noname -0.0046 26 C18 -5.3067 -3.2979 2.6005 C.3 1 noname -0.0524 27 C19 -6.9878 -1.3019 -0.7274 C.3 1 noname -0.0524 28 H1 6.4615 3.0553 -0.6250 H 1 noname 0.0638 29 H2 6.5495 3.6814 -2.9459 H 1 noname 0.0623 30 H3 4.6264 3.3935 -4.3609 H 1 noname 0.0638 31 H4 1.1895 3.5005 -0.5449 H 1 noname 0.0638 32 H5 3.6955 -0.3104 -1.6498 H 1 noname 0.1258 33 H6 2.6925 -1.5814 -1.2018 H 1 noname 0.1258 34 H7 -1.1374 3.7196 0.4891 H 1 noname 0.0848 35 H8 -3.4866 -0.8512 1.5633 H 1 noname 0.1312 36 H9 -4.2817 1.4718 2.8803 H 1 noname 0.0446 37 H10 -5.0306 1.4318 1.2703 H 1 noname 0.0446 38 H11 -5.1767 -0.6891 3.4443 H 1 noname 0.0443 39 H12 -6.5087 0.3538 2.9394 H 1 noname 0.0443 40 H13 -7.1287 -2.2059 3.0105 H 1 noname 0.0427 41 H14 -7.0608 -2.9989 1.4315 H 1 noname 0.0427 42 H15 -8.0097 -0.6729 1.0715 H 1 noname 0.0427 43 H16 -6.8058 0.4630 0.4485 H 1 noname 0.0427 44 H17 -5.6878 -4.2428 2.9895 H 1 noname 0.0243 45 H18 -4.6598 -3.4978 1.7466 H 1 noname 0.0243 46 H19 -4.7318 -2.8008 3.3805 H 1 noname 0.0243 47 H20 -7.6948 -0.8169 -1.4003 H 1 noname 0.0243 48 H21 -5.9858 -1.2349 -1.1523 H 1 noname 0.0243 49 H22 -7.2638 -2.3499 -0.6183 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 28 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 29 1 14 9 30 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 31 1 19 12 15 1 20 13 32 1 21 13 33 1 22 14 16 2 23 14 15 1 24 15 17 2 25 16 18 1 26 16 34 1 27 17 19 1 28 18 19 2 29 19 20 1 30 20 21 1 31 20 35 1 32 21 22 1 33 21 36 1 34 21 37 1 35 22 23 1 36 22 38 1 37 22 39 1 38 23 24 1 39 23 25 1 40 24 26 1 41 24 40 1 42 24 41 1 43 25 27 1 44 25 42 1 45 25 43 1 46 26 44 1 47 26 45 1 48 26 46 1 49 27 47 1 50 27 48 1 51 27 49 1 @SUBSTRUCTURE 1 noname 1