@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446116 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.5281 -7.9276 0.1797 Cl 1 noname -0.0842 2 C1 2.4311 -6.4975 0.1407 C.2 1 noname -0.0109 3 C2 3.8191 -6.5305 0.3737 C.2 1 noname -0.0203 4 C3 1.7970 -5.2694 -0.1272 C.2 1 noname -0.0269 5 C4 4.5811 -5.3424 0.3508 C.2 1 noname -0.0407 6 C5 2.5490 -4.0833 -0.1641 C.2 1 noname -0.0494 7 C6 3.9330 -4.1213 0.0718 C.2 1 noname -0.0507 8 C7 6.0391 -5.3823 0.5948 C.3 1 noname 0.0468 9 C8 6.4141 -4.7723 1.8819 C.2 1 noname 0.1312 10 O1 6.2550 -3.5401 2.0250 O.2 1 noname -0.2746 11 N1 6.9471 -5.5743 2.8420 N.3 1 noname -0.1348 12 C9 7.3970 -5.2532 4.0901 C.2 1 noname 0.0086 13 C10 7.3920 -3.9631 4.6692 C.2 1 noname -0.0115 14 C11 7.9180 -6.3242 4.8442 C.2 1 noname -0.0115 15 C12 7.9040 -3.7540 5.9613 C.2 1 noname 0.0217 16 C13 8.4340 -6.1161 6.1353 C.2 1 noname 0.0217 17 C14 8.4319 -4.8291 6.6973 C.2 1 noname 0.0181 18 S1 9.1119 -4.5500 8.2735 S 1 noname -0.0900 19 O2 9.6889 -5.9080 8.8675 O.2 1 noname -0.1941 20 O3 8.1098 -3.6019 9.0635 O.2 1 noname -0.1941 21 N2 10.4310 -3.5299 8.0595 N.3 1 noname 0.1173 22 C15 11.4760 -3.8819 7.2945 C.2 1 noname 0.0957 23 N3 11.6109 -5.0379 6.6246 N.2 1 noname -0.1682 24 C16 12.5940 -3.1068 7.0486 C.2 1 noname 0.0669 25 O4 12.7439 -5.0318 5.9706 O.3 1 noname -0.3529 26 C17 13.3850 -3.8628 6.1986 C.2 1 noname 0.0898 27 C18 14.6790 -3.4827 5.6326 C.3 1 noname 0.0587 28 H1 4.2820 -7.4205 0.5668 H 1 noname 0.0641 29 H2 0.7909 -5.2303 -0.2981 H 1 noname 0.0638 30 H3 2.0899 -3.1943 -0.3630 H 1 noname 0.0623 31 H4 4.4719 -3.2542 0.0399 H 1 noname 0.0625 32 H5 6.5541 -4.8532 -0.2090 H 1 noname 0.0411 33 H6 6.3881 -6.4163 0.5839 H 1 noname 0.0411 34 H7 7.0220 -6.5103 2.5991 H 1 noname 0.1371 35 H8 7.0239 -3.1620 4.1612 H 1 noname 0.0639 36 H9 7.9330 -7.2662 4.4513 H 1 noname 0.0639 37 H10 7.9019 -2.8170 6.3644 H 1 noname 0.0639 38 H11 8.8209 -6.9011 6.6594 H 1 noname 0.0639 39 H12 10.4269 -2.6638 8.4956 H 1 noname 0.1523 40 H13 12.7929 -2.1737 7.4096 H 1 noname 0.0682 41 H14 14.9709 -2.4886 5.9726 H 1 noname 0.0301 42 H15 15.4340 -4.2047 5.9446 H 1 noname 0.0301 43 H16 14.6099 -3.4837 4.5446 H 1 noname 0.0301 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 30 1 12 7 31 1 13 8 9 1 14 8 32 1 15 8 33 1 16 9 10 2 17 9 11 1 18 11 12 1 19 11 34 1 20 12 13 2 21 12 14 1 22 13 15 1 23 13 35 1 24 14 16 2 25 14 36 1 26 15 17 2 27 15 37 1 28 16 17 1 29 16 38 1 30 17 18 1 31 18 19 2 32 18 20 2 33 18 21 1 34 21 22 1 35 21 39 1 36 22 23 2 37 22 24 1 38 23 25 1 39 24 26 2 40 24 40 1 41 25 26 1 42 26 27 1 43 27 41 1 44 27 42 1 45 27 43 1 @SUBSTRUCTURE 1 noname 1