@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446097 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.7549 -11.8457 -10.3938 Cl 1 noname -0.0729 2 C1 10.3439 -10.9017 -10.4478 C.2 1 noname 0.0198 3 C2 9.7109 -10.5147 -11.6557 C.2 1 noname 0.0182 4 C3 9.7939 -10.4946 -9.2157 C.2 1 noname -0.0127 5 Cl2 10.2878 -10.9486 -13.1926 Cl 1 noname -0.0732 6 C4 8.5408 -9.7316 -11.6026 C.2 1 noname -0.0176 7 C5 8.6259 -9.7066 -9.1637 C.2 1 noname -0.0395 8 C6 8.0028 -9.3326 -10.3696 C.2 1 noname -0.0432 9 C7 8.0548 -9.2976 -7.8626 C.3 1 noname 0.0468 10 C8 8.9328 -8.3626 -7.1416 C.2 1 noname 0.1312 11 O1 9.1177 -7.2296 -7.6385 O.2 1 noname -0.2746 12 N1 9.4887 -8.7725 -5.9716 N.3 1 noname -0.1349 13 C9 10.3266 -8.1015 -5.1295 C.2 1 noname 0.0081 14 C10 10.7396 -8.8104 -3.9825 C.2 1 noname -0.0116 15 C11 10.8066 -6.7835 -5.3125 C.2 1 noname -0.0116 16 C12 11.6076 -8.2264 -3.0445 C.2 1 noname 0.0212 17 C13 11.6745 -6.1985 -4.3744 C.2 1 noname 0.0212 18 C14 12.0825 -6.9184 -3.2384 C.2 1 noname 0.0180 19 S1 13.1534 -6.1883 -2.0824 S 1 noname -0.0993 20 O2 13.7153 -7.3083 -1.1024 O.2 1 noname -0.1955 21 O3 14.0713 -5.1363 -2.8453 O.2 1 noname -0.1955 22 N2 12.1234 -5.2493 -1.1383 N.3 1 noname 0.0796 23 C15 12.5473 -4.4663 -0.1233 C.2 1 noname -0.0052 24 C16 13.8962 -4.4162 0.2807 C.2 1 noname 0.0080 25 C17 11.5983 -3.6743 0.5476 C.2 1 noname -0.0210 26 C18 14.3112 -3.5852 1.3467 C.2 1 noname -0.0015 27 C19 11.9912 -2.8422 1.6067 C.2 1 noname -0.0407 28 C20 15.6391 -3.5471 1.7347 C.2 1 noname 0.0843 29 C21 13.3382 -2.7981 2.0027 C.2 1 noname -0.0190 30 O4 16.0310 -2.8141 2.6308 O.2 1 noname -0.2597 31 O5 16.5530 -4.3071 1.1558 O.3 1 noname -0.2191 32 H1 10.2418 -10.7696 -8.3397 H 1 noname 0.0641 33 H2 8.0698 -9.4436 -12.4626 H 1 noname 0.0638 34 H3 7.1548 -8.7646 -10.3516 H 1 noname 0.0626 35 H4 7.0888 -8.8086 -8.0036 H 1 noname 0.0411 36 H5 7.8908 -10.1915 -7.2576 H 1 noname 0.0411 37 H6 9.2567 -9.6735 -5.6995 H 1 noname 0.1371 38 H7 10.4076 -9.7634 -3.8245 H 1 noname 0.0639 39 H8 10.5345 -6.2354 -6.1254 H 1 noname 0.0639 40 H9 11.8945 -8.7554 -2.2204 H 1 noname 0.0639 41 H10 12.0115 -5.2465 -4.5204 H 1 noname 0.0639 42 H11 11.1763 -5.2653 -1.3463 H 1 noname 0.1506 43 H12 14.5872 -4.9902 -0.2042 H 1 noname 0.0648 44 H13 10.6172 -3.7002 0.2657 H 1 noname 0.0639 45 H14 11.2982 -2.2682 2.0897 H 1 noname 0.0623 46 H15 13.6071 -2.1871 2.7757 H 1 noname 0.0631 47 H16 17.4509 -4.1890 1.5258 H 1 noname 0.2216 @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 32 1 8 6 8 2 9 6 33 1 10 7 9 1 11 7 8 1 12 8 34 1 13 9 10 1 14 9 35 1 15 9 36 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 37 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 38 1 24 15 17 2 25 15 39 1 26 16 18 2 27 16 40 1 28 17 18 1 29 17 41 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 42 1 36 23 24 2 37 23 25 1 38 24 26 1 39 24 43 1 40 25 27 2 41 25 44 1 42 26 28 1 43 26 29 2 44 27 29 1 45 27 45 1 46 28 30 2 47 28 31 1 48 29 46 1 49 31 47 1 @SUBSTRUCTURE 1 noname 1