@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447170 48 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0000 -15.5782 5.3252 Cl 1 noname -0.0845 2 C1 0.9840 -15.4931 3.9522 C.2 1 noname -0.0122 3 C2 0.5779 -16.1031 2.7511 C.2 1 noname -0.0242 4 C3 2.2130 -14.8101 4.0052 C.2 1 noname -0.0242 5 C4 1.3979 -16.0320 1.6121 C.2 1 noname -0.0405 6 C5 3.0300 -14.7420 2.8632 C.2 1 noname -0.0405 7 C6 2.6359 -15.3560 1.6551 C.2 1 noname -0.0414 8 C7 3.4929 -15.2859 0.4451 C.3 1 noname 0.0581 9 N1 3.7119 -13.8598 0.1042 N.3 1 noname -0.3014 10 C8 4.7599 -16.0339 0.6552 C.2 1 noname -0.0428 11 C9 3.7429 -13.5267 -1.3348 C.3 1 noname 0.0106 12 C10 4.7699 -17.4360 0.5182 C.2 1 noname -0.0462 13 C11 5.9630 -15.3869 1.0043 C.2 1 noname -0.0462 14 C12 4.7538 -14.3807 -2.1247 C.3 1 noname -0.0473 15 C13 2.3397 -13.6567 -1.9567 C.3 1 noname -0.0473 16 C14 4.1808 -12.0556 -1.4238 C.3 1 noname -0.0473 17 C15 5.9509 -18.1709 0.7163 C.2 1 noname -0.0433 18 C16 7.1430 -16.1218 1.2043 C.2 1 noname -0.0433 19 C17 7.1630 -17.5299 1.0644 C.2 1 noname -0.0396 20 C18 8.3630 -18.2769 1.2674 C.2 1 noname -0.0209 21 C19 9.3119 -17.8848 2.2425 C.2 1 noname -0.0139 22 C20 8.6439 -19.4329 0.5014 C.2 1 noname -0.0139 23 C21 10.4850 -18.6338 2.4236 C.2 1 noname 0.0010 24 C22 9.8309 -20.1489 0.7165 C.2 1 noname 0.0010 25 N2 10.7069 -19.7318 1.6625 N.2 1 noname -0.2543 26 H1 -0.3121 -16.6001 2.6972 H 1 noname 0.0638 27 H2 2.5209 -14.3600 4.8683 H 1 noname 0.0638 28 H3 1.0908 -16.4790 0.7471 H 1 noname 0.0626 29 H4 3.9179 -14.2419 2.9133 H 1 noname 0.0626 30 H5 2.9659 -15.7569 -0.3858 H 1 noname 0.0567 31 H6 2.9268 -13.3337 0.4952 H 1 noname 0.1236 32 H7 3.9098 -17.9279 0.2733 H 1 noname 0.0626 33 H8 5.9839 -14.3728 1.1133 H 1 noname 0.0626 34 H9 4.7988 -14.0347 -3.1577 H 1 noname 0.0249 35 H10 5.7439 -14.2897 -1.6767 H 1 noname 0.0249 36 H11 4.4518 -15.4277 -2.1197 H 1 noname 0.0249 37 H12 2.3497 -13.2616 -2.9738 H 1 noname 0.0249 38 H13 2.0307 -14.7007 -1.9927 H 1 noname 0.0249 39 H14 1.6197 -13.0916 -1.3637 H 1 noname 0.0249 40 H15 4.2148 -11.7365 -2.4668 H 1 noname 0.0249 41 H16 3.4748 -11.4245 -0.8817 H 1 noname 0.0249 42 H17 5.1719 -11.9386 -0.9837 H 1 noname 0.0249 43 H18 5.9109 -19.1859 0.6163 H 1 noname 0.0629 44 H19 7.9950 -15.6128 1.4453 H 1 noname 0.0629 45 H20 9.1529 -17.0658 2.8316 H 1 noname 0.0645 46 H21 7.9988 -19.7529 -0.2225 H 1 noname 0.0645 47 H22 11.1680 -18.3538 3.1277 H 1 noname 0.0839 48 H23 10.0369 -20.9809 0.1625 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 2 9 5 28 1 10 6 7 1 11 6 29 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 30 1 16 9 11 1 17 9 31 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 15 1 22 11 16 1 23 12 17 1 24 12 32 1 25 13 18 2 26 13 33 1 27 14 34 1 28 14 35 1 29 14 36 1 30 15 37 1 31 15 38 1 32 15 39 1 33 16 40 1 34 16 41 1 35 16 42 1 36 17 19 2 37 17 43 1 38 18 19 1 39 18 44 1 40 19 20 1 41 20 21 2 42 20 22 1 43 21 23 1 44 21 45 1 45 22 24 2 46 22 46 1 47 23 25 2 48 23 47 1 49 24 25 1 50 24 48 1 @SUBSTRUCTURE 1 noname 1