@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4189 55 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.3438 1.5121 0.5335 Cl 1 noname -0.0766 2 C1 4.9328 1.9911 2.1126 C.2 1 noname 0.0158 3 C2 3.6677 1.7252 2.7056 C.2 1 noname 0.0269 4 C3 5.9198 2.6832 2.8406 C.2 1 noname -0.0208 5 C4 2.6646 1.0272 1.9807 C.2 1 noname 0.0579 6 C5 3.4216 2.1642 4.0357 C.2 1 noname 0.0158 7 C6 5.6667 3.1132 4.1507 C.2 1 noname -0.0362 8 C7 2.5446 -0.3857 2.0397 C.2 1 noname 0.1043 9 C8 1.7635 1.7432 1.1837 C.2 1 noname 0.0092 10 Cl2 1.9525 1.9023 4.8498 Cl 1 noname -0.0766 11 C9 4.4236 2.8553 4.7448 C.2 1 noname -0.0208 12 O1 3.3516 -1.0307 2.7507 O.2 1 noname -0.2741 13 N1 1.5565 -1.0457 1.3297 N.3 1 noname -0.1268 14 C10 0.7575 1.0753 0.4577 C.2 1 noname -0.0128 15 C11 0.6574 -0.3386 0.5387 C.2 1 noname 0.0067 16 C12 1.4654 -2.4787 1.4167 C.3 1 noname -0.0003 17 C13 -0.1505 1.7913 -0.3432 C.2 1 noname 0.0119 18 C14 -0.3676 -0.9766 -0.1972 C.2 1 noname 0.0000 19 N2 -1.1116 1.1264 -1.0261 N.2 1 noname -0.2571 20 C15 -1.2557 -0.2225 -0.9821 C.2 1 noname 0.0334 21 N3 -2.2318 -0.8645 -1.6691 N.3 1 noname -0.0035 22 C16 -3.1429 -0.2365 -2.4441 C.2 1 noname -0.0610 23 C17 -4.4080 0.0875 -1.9200 C.2 1 noname -0.0590 24 C18 -2.8409 0.0845 -3.7821 C.2 1 noname -0.0590 25 C19 -5.3591 0.7416 -2.7220 C.2 1 noname -0.0666 26 C20 -3.7940 0.7355 -4.5841 C.2 1 noname -0.0666 27 C21 -5.0561 1.0706 -4.0570 C.2 1 noname -0.0548 28 N4 -5.9732 1.7067 -4.8310 N.3 1 noname -0.1366 29 C22 -6.4423 3.0158 -4.5109 C.3 1 noname 0.0267 30 C23 -6.5402 1.0787 -5.9810 C.3 1 noname 0.0267 31 C24 -7.9713 2.9738 -4.3659 C.3 1 noname 0.0599 32 C25 -8.0693 1.0538 -5.8299 C.3 1 noname 0.0599 33 O2 -8.5434 2.3659 -5.5239 O.3 1 noname -0.3786 34 H1 6.8318 2.8802 2.4246 H 1 noname 0.0638 35 H2 6.3867 3.6143 4.6718 H 1 noname 0.0623 36 H3 1.8355 2.7623 1.1277 H 1 noname 0.0638 37 H4 4.2575 3.1754 5.7009 H 1 noname 0.0638 38 H5 1.5894 -2.9157 0.4247 H 1 noname 0.0403 39 H6 0.4893 -2.7616 1.8138 H 1 noname 0.0403 40 H7 2.2254 -2.9157 2.0668 H 1 noname 0.0403 41 H8 -0.0956 2.8084 -0.4171 H 1 noname 0.0846 42 H9 -0.4737 -1.9906 -0.1641 H 1 noname 0.0673 43 H10 -2.2909 -1.8295 -1.5880 H 1 noname 0.1357 44 H11 -4.6371 -0.1464 -0.9529 H 1 noname 0.0639 45 H12 -1.9270 -0.1514 -4.1710 H 1 noname 0.0639 46 H13 -6.2732 0.9767 -2.3329 H 1 noname 0.0639 47 H14 -3.5661 0.9676 -5.5511 H 1 noname 0.0639 48 H15 -6.0043 3.3979 -3.5859 H 1 noname 0.0458 49 H16 -6.1833 3.6939 -5.3249 H 1 noname 0.0458 50 H17 -6.1783 0.0568 -6.1130 H 1 noname 0.0458 51 H18 -6.2813 1.6598 -6.8680 H 1 noname 0.0458 52 H19 -8.3564 3.9889 -4.2598 H 1 noname 0.0579 53 H20 -8.2384 2.3958 -3.4798 H 1 noname 0.0579 54 H21 -8.3434 0.3698 -5.0249 H 1 noname 0.0579 55 H22 -8.5224 0.7108 -6.7599 H 1 noname 0.0579 @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 34 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 35 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 36 1 18 11 37 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 38 1 25 16 39 1 26 16 40 1 27 17 19 2 28 17 41 1 29 18 20 2 30 18 42 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 43 1 35 22 23 2 36 22 24 1 37 23 25 1 38 23 44 1 39 24 26 2 40 24 45 1 41 25 27 2 42 25 46 1 43 26 27 1 44 26 47 1 45 27 28 1 46 28 29 1 47 28 30 1 48 29 31 1 49 29 48 1 50 29 49 1 51 30 32 1 52 30 50 1 53 30 51 1 54 31 33 1 55 31 52 1 56 31 53 1 57 32 33 1 58 32 54 1 59 32 55 1 @SUBSTRUCTURE 1 noname 1