@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444621 39 41 1 SMALL USER_CHARGES @ATOM 1 Cl1 20.0642 -13.1686 -0.2621 Cl 1 noname -0.0004 2 C1 18.6853 -12.2126 -0.0871 C.2 1 noname 0.0861 3 N1 18.7342 -10.8906 -0.3620 N.2 1 noname -0.2165 4 N2 17.5223 -12.7565 0.3308 N.2 1 noname -0.2268 5 C2 17.6632 -10.0656 -0.2400 C.2 1 noname 0.0435 6 C3 16.4073 -12.0045 0.4788 C.2 1 noname 0.0475 7 N3 17.7411 -8.7316 -0.5199 N.3 1 noname 0.0085 8 C4 16.4352 -10.6155 0.1949 C.2 1 noname -0.0191 9 C5 15.2193 -12.6144 0.9148 C.2 1 noname 0.0407 10 C6 18.7920 -7.9727 -0.9509 C.2 1 noname -0.0050 11 C7 15.2543 -9.8605 0.3639 C.2 1 noname 0.0263 12 C8 14.0453 -11.8574 1.0679 C.2 1 noname 0.0622 13 C9 20.1019 -8.4256 -1.2298 C.2 1 noname -0.0387 14 C10 18.5120 -6.6037 -1.1258 C.2 1 noname -0.0387 15 C11 14.0683 -10.4695 0.8100 C.2 1 noname 0.0477 16 O1 12.9194 -12.5053 1.4749 O.3 1 noname -0.2628 17 C12 21.0938 -7.5316 -1.6697 C.2 1 noname -0.0056 18 C13 19.5019 -5.7087 -1.5627 C.2 1 noname -0.0056 19 O2 12.9714 -9.6785 0.9650 O.3 1 noname -0.2652 20 C14 11.7844 -12.5452 0.6060 C.3 1 noname 0.0424 21 C15 20.8088 -6.1606 -1.8417 C.2 1 noname -0.0267 22 C16 12.3894 -9.5355 2.2630 C.3 1 noname 0.0424 23 C17 21.8097 -5.2686 -2.2826 C.2 1 noname 0.0780 24 O3 21.5807 -4.0487 -2.4426 O.2 1 noname -0.2604 25 O4 23.0636 -5.6946 -2.5545 O.3 1 noname -0.2195 26 H1 16.9172 -8.2396 -0.3899 H 1 noname 0.1357 27 H2 15.2043 -13.6153 1.1129 H 1 noname 0.0674 28 H3 15.2482 -8.8586 0.1720 H 1 noname 0.0659 29 H4 20.3558 -9.4035 -1.1228 H 1 noname 0.0639 30 H5 17.5740 -6.2477 -0.9328 H 1 noname 0.0639 31 H6 22.0297 -7.8925 -1.8627 H 1 noname 0.0631 32 H7 19.2619 -4.7228 -1.6757 H 1 noname 0.0631 33 H8 10.9964 -13.1242 1.0860 H 1 noname 0.0535 34 H9 11.4084 -11.5403 0.4080 H 1 noname 0.0535 35 H10 12.0504 -13.0242 -0.3368 H 1 noname 0.0535 36 H11 11.5544 -8.8395 2.1970 H 1 noname 0.0535 37 H12 12.0193 -10.4924 2.6330 H 1 noname 0.0535 38 H13 13.1253 -9.1374 2.9640 H 1 noname 0.0535 39 H14 23.6635 -4.9806 -2.8525 H 1 noname 0.2216 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 8 1 10 7 10 1 11 7 26 1 12 8 11 2 13 9 12 1 14 9 27 1 15 10 13 2 16 10 14 1 17 11 15 1 18 11 28 1 19 12 16 1 20 12 15 2 21 13 17 1 22 13 29 1 23 14 18 2 24 14 30 1 25 15 19 1 26 16 20 1 27 17 21 2 28 17 31 1 29 18 21 1 30 18 32 1 31 19 22 1 32 20 33 1 33 20 34 1 34 20 35 1 35 21 23 1 36 22 36 1 37 22 37 1 38 22 38 1 39 23 24 2 40 23 25 1 41 25 39 1 @SUBSTRUCTURE 1 noname 1