@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444363 55 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.2544 -6.6701 1.4893 Cl 1 noname -0.0717 2 C1 9.7704 -7.3250 1.1043 C.2 1 noname 0.0249 3 C2 9.9064 -8.6480 0.6254 C.2 1 noname 0.0241 4 C3 10.9114 -6.5150 1.2654 C.2 1 noname -0.0072 5 N1 8.8083 -9.4400 0.4784 N.3 1 noname -0.1269 6 C4 11.1963 -9.1469 0.3474 C.2 1 noname 0.0158 7 C5 12.1874 -7.0139 0.9564 C.2 1 noname -0.0093 8 C6 8.5163 -10.2249 -0.5984 C.2 1 noname 0.1234 9 C7 12.3383 -8.3339 0.4874 C.2 1 noname -0.0024 10 O1 9.3053 -10.2419 -1.5744 O.2 1 noname -0.2701 11 C8 7.3342 -11.0109 -0.6514 C.2 1 noname 0.1147 12 C9 13.6133 -8.8469 0.1835 C.2 1 noname 0.0168 13 C10 6.3731 -11.0399 0.4045 C.2 1 noname 0.1282 14 C11 7.0671 -11.8109 -1.7784 C.2 1 noname 0.0444 15 O2 14.4323 -8.9038 1.1285 O.2 1 noname -0.2946 16 N2 13.9743 -9.3218 -1.0544 N.3 1 noname -0.0645 17 O3 6.5041 -10.3738 1.4546 O.2 1 noname -0.2690 18 N3 5.2530 -11.8098 0.3066 N.3 1 noname -0.1036 19 C12 5.8981 -12.6008 -1.8553 C.2 1 noname 0.0279 20 C13 13.1562 -9.2398 -2.2324 C.3 1 noname 0.0315 21 C14 15.2243 -9.9858 -1.2614 C.3 1 noname 0.0105 22 C15 4.9900 -12.5808 -0.7793 C.2 1 noname 0.0704 23 C16 5.5770 -13.4158 -2.9523 C.2 1 noname 0.0389 24 C17 12.9041 -10.5788 -2.8023 C.2 1 noname -0.0432 25 C18 14.9632 -11.4568 -1.6503 C.3 1 noname -0.0142 26 N4 3.8599 -13.3238 -0.8263 N.2 1 noname -0.1689 27 N5 4.4309 -14.1378 -2.9423 N.2 1 noname -0.1957 28 C19 13.7871 -11.6487 -2.5273 C.2 1 noname -0.0452 29 C20 11.7871 -10.7917 -3.6343 C.2 1 noname -0.0512 30 C21 3.5668 -14.1027 -1.8952 C.2 1 noname 0.1242 31 C22 13.5250 -12.9227 -3.0672 C.2 1 noname -0.0541 32 C23 11.5360 -12.0647 -4.1733 C.2 1 noname -0.0588 33 O4 2.4138 -14.8227 -1.8842 O.3 1 noname -0.2091 34 C24 12.4040 -13.1307 -3.8882 C.2 1 noname -0.0596 35 C25 2.0777 -15.6386 -3.0071 C.3 1 noname 0.0456 36 H1 10.8223 -5.5559 1.6064 H 1 noname 0.0639 37 H2 8.1502 -9.3999 1.1885 H 1 noname 0.1375 38 H3 11.3013 -10.1119 0.0264 H 1 noname 0.0648 39 H4 13.0033 -6.4119 1.0765 H 1 noname 0.0631 40 H5 7.7251 -11.8258 -2.5603 H 1 noname 0.0640 41 H6 4.6200 -11.8048 1.0416 H 1 noname 0.1390 42 H7 13.6902 -8.6507 -2.9803 H 1 noname 0.0486 43 H8 12.2071 -8.7357 -2.0483 H 1 noname 0.0486 44 H9 15.7582 -9.4888 -2.0743 H 1 noname 0.0439 45 H10 15.8662 -9.9708 -0.3793 H 1 noname 0.0439 46 H11 6.2000 -13.4708 -3.7593 H 1 noname 0.0848 47 H12 14.8062 -12.0317 -0.7363 H 1 noname 0.0329 48 H13 15.8552 -11.8367 -2.1503 H 1 noname 0.0329 49 H14 11.1480 -10.0227 -3.8403 H 1 noname 0.0626 50 H15 14.1510 -13.7027 -2.8632 H 1 noname 0.0625 51 H16 10.7209 -12.2147 -4.7682 H 1 noname 0.0622 52 H17 12.2210 -14.0557 -4.2772 H 1 noname 0.0622 53 H18 2.8407 -16.4026 -3.1611 H 1 noname 0.0536 54 H19 1.9887 -15.0266 -3.9061 H 1 noname 0.0536 55 H20 1.1217 -16.1266 -2.8161 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 36 1 8 5 8 1 9 5 37 1 10 6 9 2 11 6 38 1 12 7 9 1 13 7 39 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 40 1 25 16 20 1 26 16 21 1 27 18 22 1 28 18 41 1 29 19 23 1 30 19 22 2 31 20 24 1 32 20 42 1 33 20 43 1 34 21 25 1 35 21 44 1 36 21 45 1 37 22 26 1 38 23 27 2 39 23 46 1 40 24 28 2 41 24 29 1 42 25 28 1 43 25 47 1 44 25 48 1 45 26 30 2 46 27 30 1 47 28 31 1 48 29 32 2 49 29 49 1 50 30 33 1 51 31 34 2 52 31 50 1 53 32 34 1 54 32 51 1 55 33 35 1 56 34 52 1 57 35 53 1 58 35 54 1 59 35 55 1 @SUBSTRUCTURE 1 noname 1