@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443509 53 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.1871 -3.8184 0.9082 Cl 1 noname -0.0704 2 C1 6.5870 -2.1724 1.0012 C.2 1 noname 0.0060 3 C2 7.9089 -1.6743 1.2133 C.2 1 noname 0.0228 4 C3 5.4890 -1.2784 0.9933 C.2 1 noname 0.0078 5 N1 9.0618 -2.4393 1.2043 N.3 1 noname -0.1164 6 C4 8.0099 -0.2823 1.4353 C.2 1 noname 0.0258 7 N2 5.6640 0.0505 1.2053 N.2 1 noname -0.2397 8 C5 10.1887 -2.1482 2.0454 C.3 1 noname 0.0073 9 C6 9.2958 -3.5142 0.2854 C.3 1 noname 0.0032 10 N3 9.0618 0.5196 1.6353 N.3 1 noname -0.0146 11 C7 6.8979 0.5476 1.4263 C.2 1 noname 0.0762 12 C8 10.5956 -3.3891 2.8664 C.3 1 noname -0.0142 13 C9 9.6117 -4.8121 1.0454 C.3 1 noname -0.0396 14 C10 8.6218 1.7826 1.7833 C.2 1 noname -0.0131 15 N4 7.2808 1.8126 1.6504 N.2 1 noname -0.1842 16 C11 10.8436 -4.5871 1.9345 C.3 1 noname -0.0467 17 C12 11.8586 -3.0871 3.6914 C.3 1 noname 0.0171 18 C13 9.4597 2.8796 2.0404 C.2 1 noname 0.0313 19 N5 11.6015 -2.0521 4.6214 N.3 1 noname 0.0001 20 C14 9.1446 4.2256 2.2254 C.2 1 noname 0.0389 21 C15 10.8396 2.8246 2.1754 C.2 1 noname -0.0499 22 S1 12.3225 -0.5421 4.4615 S 1 noname -0.0662 23 N6 10.2865 4.8966 2.4585 N.2 1 noname -0.3207 24 C16 7.8356 4.8876 2.1975 C.3 1 noname 0.0458 25 N7 11.2805 4.0657 2.4284 N.3 1 noname -0.0287 26 O1 12.4974 -0.2380 2.9116 O.2 1 noname -0.1946 27 O2 13.4834 -0.4910 5.5455 O.2 1 noname -0.1946 28 C17 11.0775 0.6188 5.0435 C.3 1 noname 0.0602 29 C18 12.6294 4.4437 2.6384 C.3 1 noname -0.0372 30 H1 4.5380 -1.6253 0.8503 H 1 noname 0.0856 31 H2 9.9697 -1.3652 2.7694 H 1 noname 0.0438 32 H3 11.0276 -1.8312 1.4244 H 1 noname 0.0438 33 H4 10.1667 -3.2581 -0.3194 H 1 noname 0.0434 34 H5 8.4747 -3.6761 -0.4094 H 1 noname 0.0434 35 H6 9.9887 0.2366 1.6774 H 1 noname 0.1544 36 H7 9.7806 -3.6421 3.5464 H 1 noname 0.0329 37 H8 9.8177 -5.6100 0.3335 H 1 noname 0.0280 38 H9 8.7617 -5.0950 1.6664 H 1 noname 0.0280 39 H10 11.0295 -5.4830 2.5285 H 1 noname 0.0271 40 H11 11.7115 -4.3880 1.3036 H 1 noname 0.0271 41 H12 12.6665 -2.7891 3.0215 H 1 noname 0.0445 42 H13 12.1645 -3.9800 4.2364 H 1 noname 0.0445 43 H14 10.9755 -2.2030 5.3455 H 1 noname 0.1438 44 H15 11.4195 1.9887 2.1025 H 1 noname 0.0816 45 H16 7.0306 4.1857 1.9936 H 1 noname 0.0296 46 H17 7.6546 5.3606 3.1625 H 1 noname 0.0296 47 H18 7.8406 5.6526 1.4216 H 1 noname 0.0296 48 H19 10.8264 0.3929 6.0795 H 1 noname 0.0440 49 H20 11.4714 1.6318 4.9786 H 1 noname 0.0440 50 H21 10.1845 0.5349 4.4246 H 1 noname 0.0440 51 H22 13.2963 3.5818 2.5645 H 1 noname 0.0453 52 H23 12.9184 5.1807 1.8895 H 1 noname 0.0453 53 H24 12.7294 4.8847 3.6305 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 30 1 8 5 8 1 9 5 9 1 10 6 10 1 11 6 11 2 12 7 11 1 13 8 12 1 14 8 31 1 15 8 32 1 16 9 13 1 17 9 33 1 18 9 34 1 19 10 14 1 20 10 35 1 21 11 15 1 22 12 16 1 23 12 17 1 24 12 36 1 25 13 16 1 26 13 37 1 27 13 38 1 28 14 18 1 29 14 15 2 30 16 39 1 31 16 40 1 32 17 19 1 33 17 41 1 34 17 42 1 35 18 20 1 36 18 21 2 37 19 22 1 38 19 43 1 39 20 23 2 40 20 24 1 41 21 25 1 42 21 44 1 43 22 26 2 44 22 27 2 45 22 28 1 46 23 25 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 29 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @SUBSTRUCTURE 1 noname 1