@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446457 37 40 1 SMALL USER_CHARGES @ATOM 1 Cl1 13.3943 -6.9003 0.0000 Cl 1 noname -0.0807 2 C1 13.2242 -8.1212 1.1659 C.2 1 noname -0.0141 3 C2 11.9553 -8.5122 1.6560 C.2 1 noname 0.0011 4 C3 14.3892 -8.7562 1.6410 C.2 1 noname -0.0294 5 N1 10.8363 -7.8741 1.2141 N.3 1 noname 0.0086 6 C4 11.8832 -9.5211 2.6420 C.2 1 noname -0.0489 7 C5 14.3011 -9.7701 2.6080 C.2 1 noname -0.0738 8 C6 9.6632 -8.4541 0.8541 C.2 1 noname 0.0267 9 C7 13.0472 -10.1510 3.1111 C.2 1 noname -0.0591 10 N2 9.4662 -9.8060 0.9011 N.2 1 noname -0.2874 11 C8 8.6193 -7.6221 0.4002 C.2 1 noname -0.0215 12 C9 8.3072 -10.4219 0.5422 C.2 1 noname 0.0020 13 C10 7.4153 -8.2350 0.0252 C.2 1 noname 0.0285 14 C11 7.2552 -9.6129 0.0932 C.2 1 noname -0.0588 15 N3 6.2733 -7.7000 -0.4336 N.3 1 noname -0.0276 16 C12 5.9712 -9.9028 -0.3396 C.2 1 noname -0.0218 17 C13 5.3773 -8.6809 -0.6646 C.2 1 noname -0.0901 18 C14 4.0743 -8.4829 -1.1515 C.2 1 noname 0.0181 19 C15 3.4763 -7.2739 -1.4825 C.2 1 noname 0.0331 20 C16 3.0983 -9.4328 -1.4145 C.2 1 noname -0.0686 21 N4 2.2263 -7.5098 -1.9134 N.2 1 noname -0.2937 22 N5 2.0113 -8.7878 -1.8704 N.3 1 noname -0.0269 23 C17 0.7903 -9.3907 -2.2614 C.3 1 noname -0.0377 24 H1 15.3091 -8.4851 1.2890 H 1 noname 0.0638 25 H2 10.9042 -6.9151 1.0921 H 1 noname 0.1357 26 H3 10.9802 -9.7991 3.0270 H 1 noname 0.0639 27 H4 15.1471 -10.2270 2.9470 H 1 noname 0.0623 28 H5 12.9821 -10.8830 3.8191 H 1 noname 0.0623 29 H6 8.7322 -6.6091 0.3462 H 1 noname 0.0676 30 H7 8.2112 -11.4358 0.5972 H 1 noname 0.0847 31 H8 6.1172 -6.7540 -0.5775 H 1 noname 0.1528 32 H9 5.5472 -10.8298 -0.4066 H 1 noname 0.0650 33 H10 3.9122 -6.3529 -1.4114 H 1 noname 0.0863 34 H11 3.1873 -10.4417 -1.2874 H 1 noname 0.0816 35 H12 0.8293 -10.4756 -2.1423 H 1 noname 0.0453 36 H13 -0.0186 -8.9967 -1.6453 H 1 noname 0.0453 37 H14 0.5903 -9.1557 -3.3063 H 1 noname 0.0453 @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 24 1 8 5 8 1 9 5 25 1 10 6 9 2 11 6 26 1 12 7 9 1 13 7 27 1 14 8 10 2 15 8 11 1 16 9 28 1 17 10 12 1 18 11 13 2 19 11 29 1 20 12 14 2 21 12 30 1 22 13 15 1 23 13 14 1 24 14 16 1 25 15 17 1 26 15 31 1 27 16 17 2 28 16 32 1 29 17 18 1 30 18 19 1 31 18 20 2 32 19 21 2 33 19 33 1 34 20 22 1 35 20 34 1 36 21 22 1 37 22 23 1 38 23 35 1 39 23 36 1 40 23 37 1 @SUBSTRUCTURE 1 noname 1