@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446095 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.6876 3.3423 -10.0497 Cl 1 noname -0.0729 2 C1 7.7495 2.5843 -8.8536 C.2 1 noname 0.0198 3 C2 7.0755 3.2934 -7.8275 C.2 1 noname 0.0182 4 C3 7.6485 1.1793 -8.9076 C.2 1 noname -0.0127 5 Cl2 7.1274 4.9835 -7.6695 Cl 1 noname -0.0732 6 C4 6.3174 2.5804 -6.8784 C.2 1 noname -0.0176 7 C5 6.8934 0.4664 -7.9555 C.2 1 noname -0.0395 8 C6 6.2263 1.1805 -6.9414 C.2 1 noname -0.0432 9 C7 6.7853 -1.0055 -8.0315 C.3 1 noname 0.0468 10 C8 7.4293 -1.6754 -6.8914 C.2 1 noname 0.1312 11 O1 6.7052 -2.3554 -6.1303 O.2 1 noname -0.2746 12 N1 8.7743 -1.5444 -6.7363 N.3 1 noname -0.1349 13 C9 9.5943 -2.0914 -5.7923 C.2 1 noname 0.0081 14 C10 10.9612 -1.7663 -5.9022 C.2 1 noname -0.0116 15 C11 9.1902 -2.9483 -4.7412 C.2 1 noname -0.0116 16 C12 11.9032 -2.2833 -4.9962 C.2 1 noname 0.0212 17 C13 10.1312 -3.4683 -3.8371 C.2 1 noname 0.0212 18 C14 11.4921 -3.1393 -3.9611 C.2 1 noname 0.0180 19 S1 12.6451 -3.8052 -2.8461 S 1 noname -0.0991 20 O2 12.3760 -5.3712 -2.7980 O.2 1 noname -0.1955 21 O3 14.0781 -3.1622 -3.0990 O.2 1 noname -0.1955 22 N2 12.1500 -3.2452 -1.3369 N.3 1 noname 0.0816 23 C15 12.7480 -3.5981 -0.1789 C.2 1 noname 0.0016 24 C16 13.8580 -4.4631 -0.1358 C.2 1 noname -0.0272 25 C17 12.2339 -3.0820 1.0241 C.2 1 noname -0.0272 26 C18 14.4410 -4.8110 1.0952 C.2 1 noname -0.0026 27 C19 12.8169 -3.4300 2.2552 C.2 1 noname -0.0026 28 C20 13.9269 -4.3009 2.3083 C.2 1 noname -0.0177 29 C21 14.5058 -4.6529 3.5474 C.2 1 noname 0.0793 30 O4 15.4868 -5.4259 3.6215 O.2 1 noname -0.2603 31 O5 14.0208 -4.1698 4.7135 O.3 1 noname -0.2194 32 H1 8.1285 0.6614 -9.6465 H 1 noname 0.0641 33 H2 5.8213 3.0735 -6.1324 H 1 noname 0.0638 34 H3 5.6693 0.6815 -6.2473 H 1 noname 0.0626 35 H4 5.7283 -1.2775 -8.0604 H 1 noname 0.0411 36 H5 7.2503 -1.3785 -8.9454 H 1 noname 0.0411 37 H6 9.2102 -0.9843 -7.3963 H 1 noname 0.1371 38 H7 11.2802 -1.1513 -6.6522 H 1 noname 0.0639 39 H8 8.2131 -3.2093 -4.6231 H 1 noname 0.0639 40 H9 12.8891 -2.0392 -5.0961 H 1 noname 0.0639 41 H10 9.8271 -4.0912 -3.0890 H 1 noname 0.0639 42 H11 11.3900 -2.6431 -1.3019 H 1 noname 0.1506 43 H12 14.2489 -4.8470 -0.9968 H 1 noname 0.0639 44 H13 11.4308 -2.4529 1.0102 H 1 noname 0.0639 45 H14 15.2439 -5.4419 1.0993 H 1 noname 0.0631 46 H15 12.4218 -3.0429 3.1143 H 1 noname 0.0631 47 H16 14.5067 -4.4908 5.5005 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 2 43 26 45 1 44 27 28 1 45 27 46 1 46 28 29 1 47 29 30 2 48 29 31 1 49 31 47 1 @SUBSTRUCTURE 1 noname 1