@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444369 49 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 33.7998 -16.6238 1.7500 Cl 1 noname -0.0718 2 C1 35.2258 -17.3698 1.2131 C.2 1 noname 0.0244 3 C2 35.2177 -18.6498 0.6131 C.2 1 noname 0.0239 4 C3 36.4398 -16.6747 1.3701 C.2 1 noname -0.0074 5 N1 34.0376 -19.3178 0.4731 N.3 1 noname -0.1269 6 C4 36.4437 -19.2268 0.2121 C.2 1 noname 0.0153 7 C5 37.6458 -17.2527 0.9451 C.2 1 noname -0.0098 8 C6 33.6126 -20.0027 -0.6258 C.2 1 noname 0.1234 9 C7 37.6667 -18.5377 0.3642 C.2 1 noname -0.0027 10 O1 34.3555 -20.0667 -1.6348 O.2 1 noname -0.2701 11 C8 32.3355 -20.6247 -0.6677 C.2 1 noname 0.1147 12 C9 38.8867 -19.1127 -0.0577 C.2 1 noname 0.0122 13 C10 31.4174 -20.5906 0.4263 C.2 1 noname 0.1282 14 C11 31.9194 -21.3117 -1.8247 C.2 1 noname 0.0444 15 O2 39.8497 -18.3776 -0.3786 O.2 1 noname -0.2962 16 N2 39.0486 -20.4557 -0.1076 N.3 1 noname -0.0779 17 O3 31.6754 -20.0166 1.5074 O.2 1 noname -0.2690 18 N3 30.2013 -21.1966 0.3364 N.3 1 noname -0.1036 19 C12 30.6523 -21.9327 -1.8936 C.2 1 noname 0.0279 20 C13 40.2616 -21.0637 -0.5226 C.3 1 noname 0.0042 21 C14 29.7953 -21.8586 -0.7765 C.2 1 noname 0.0704 22 C15 30.1813 -22.6297 -3.0176 C.2 1 noname 0.0389 23 C16 40.1505 -22.5907 -0.3935 C.3 1 noname -0.0278 24 N4 28.5772 -22.4446 -0.8125 N.2 1 noname -0.1689 25 N5 28.9502 -23.1956 -2.9936 N.2 1 noname -0.1957 26 C17 41.4135 -23.2847 -0.9245 C.3 1 noname -0.0064 27 C18 28.1422 -23.1145 -1.9085 C.2 1 noname 0.1242 28 N6 42.5895 -22.8886 -0.1484 N.3 1 noname -0.3304 29 O4 26.9201 -23.7085 -1.9524 O.3 1 noname -0.2091 30 C19 26.0531 -23.6254 -0.8193 C.3 1 noname 0.0456 31 H1 36.4557 -15.7447 1.7921 H 1 noname 0.0639 32 H2 33.4136 -19.2397 1.2102 H 1 noname 0.1375 33 H3 36.4367 -20.1598 -0.2027 H 1 noname 0.0648 34 H4 38.5147 -16.7286 1.0682 H 1 noname 0.0631 35 H5 32.5404 -21.3676 -2.6357 H 1 noname 0.0640 36 H6 38.3095 -21.0237 0.1583 H 1 noname 0.1313 37 H7 29.6023 -21.1536 1.0974 H 1 noname 0.1390 38 H8 40.4666 -20.8017 -1.5616 H 1 noname 0.0433 39 H9 41.0816 -20.7117 0.1064 H 1 noname 0.0433 40 H10 30.7572 -22.7136 -3.8566 H 1 noname 0.0848 41 H11 40.0085 -22.8557 0.6554 H 1 noname 0.0292 42 H12 39.2915 -22.9387 -0.9675 H 1 noname 0.0292 43 H13 41.2855 -24.3646 -0.8475 H 1 noname 0.0426 44 H14 41.5635 -23.0186 -1.9715 H 1 noname 0.0426 45 H15 43.3955 -23.3555 -0.5714 H 1 noname 0.1184 46 H16 42.7205 -21.8855 -0.2933 H 1 noname 0.1184 47 H17 25.8200 -22.5824 -0.5983 H 1 noname 0.0536 48 H18 26.5230 -24.0864 0.0516 H 1 noname 0.0536 49 H19 25.1270 -24.1554 -1.0423 H 1 noname 0.0536 @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 31 1 8 5 8 1 9 5 32 1 10 6 9 2 11 6 33 1 12 7 9 1 13 7 34 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 35 1 25 16 20 1 26 16 36 1 27 18 21 1 28 18 37 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 38 1 33 20 39 1 34 21 24 1 35 22 25 2 36 22 40 1 37 23 26 1 38 23 41 1 39 23 42 1 40 24 27 2 41 25 27 1 42 26 28 1 43 26 43 1 44 26 44 1 45 27 29 1 46 28 45 1 47 28 46 1 48 29 30 1 49 30 47 1 50 30 48 1 51 30 49 1 @SUBSTRUCTURE 1 noname 1