@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444626 42 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.8079 -14.1647 7.8829 Cl 1 noname -0.0001 2 C1 17.4679 -14.4467 7.9779 C.2 1 noname 0.0880 3 N1 18.2388 -14.3547 6.8720 N.2 1 noname -0.2147 4 N2 18.0418 -14.7697 9.1560 N.2 1 noname -0.2250 5 C2 19.5788 -14.5696 6.8770 C.2 1 noname 0.0454 6 C3 19.3718 -15.0006 9.2521 C.2 1 noname 0.0494 7 N3 20.3298 -14.4746 5.7400 N.3 1 noname 0.0095 8 C4 20.2028 -14.9096 8.0991 C.2 1 noname -0.0175 9 C5 19.9168 -15.3346 10.5082 C.2 1 noname 0.0435 10 C6 19.9687 -14.1645 4.4601 C.2 1 noname 0.0018 11 C7 21.5917 -15.1575 8.2232 C.2 1 noname 0.0291 12 C8 21.2948 -15.5755 10.5992 C.2 1 noname 0.0661 13 C9 18.6696 -13.8354 4.0051 C.2 1 noname -0.0315 14 C10 21.0177 -14.1814 3.5191 C.2 1 noname -0.0315 15 C11 22.1117 -15.4885 9.4833 C.2 1 noname 0.0517 16 O1 22.0178 -15.9075 11.6823 O.3 1 noname -0.2409 17 C12 18.4346 -13.5373 2.6521 C.2 1 noname 0.0144 18 C13 20.7846 -13.8864 2.1651 C.2 1 noname 0.0144 19 O2 23.3857 -15.7604 9.8173 O.3 1 noname -0.2433 20 C14 23.3738 -16.0354 11.2274 C.3 1 noname 0.1587 21 C15 19.4896 -13.5643 1.7252 C.2 1 noname -0.0044 22 S1 19.1875 -13.1873 0.0552 S 1 noname -0.0918 23 O3 20.4795 -13.5142 -0.8147 O.2 1 noname -0.1939 24 O4 17.7434 -13.7492 -0.2987 O.2 1 noname -0.1939 25 N4 18.9204 -11.5291 -0.0297 N.3 1 noname 0.1249 26 C16 19.8954 -10.6360 0.2003 C.2 1 noname 0.1022 27 S2 19.6074 -8.9309 0.0883 S.3 1 noname -0.1788 28 N5 21.1444 -10.9950 0.5343 N.2 1 noname -0.2129 29 C17 21.2723 -8.7309 0.5094 C.2 1 noname 0.0337 30 C18 21.9354 -9.9319 0.7124 C.2 1 noname 0.0311 31 H1 21.2728 -14.6585 5.8591 H 1 noname 0.1357 32 H2 19.3237 -15.4015 11.3363 H 1 noname 0.0674 33 H3 22.2177 -15.1015 7.4202 H 1 noname 0.0659 34 H4 17.8785 -13.8043 4.6432 H 1 noname 0.0639 35 H5 21.9667 -14.4124 3.8172 H 1 noname 0.0639 36 H6 17.4925 -13.3013 2.3412 H 1 noname 0.0639 37 H7 21.5586 -13.9034 1.5002 H 1 noname 0.0639 38 H8 24.0097 -15.3194 11.7514 H 1 noname 0.0892 39 H9 23.7347 -17.0484 11.4124 H 1 noname 0.0892 40 H10 18.0333 -11.2121 -0.2577 H 1 noname 0.1530 41 H11 21.7223 -7.8198 0.6005 H 1 noname 0.0756 42 H12 22.9204 -9.9978 0.9685 H 1 noname 0.0848 @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 31 1 12 8 11 2 13 9 12 1 14 9 32 1 15 10 13 2 16 10 14 1 17 11 15 1 18 11 33 1 19 12 16 1 20 12 15 2 21 13 17 1 22 13 34 1 23 14 18 2 24 14 35 1 25 15 19 1 26 16 20 1 27 17 21 2 28 17 36 1 29 18 21 1 30 18 37 1 31 19 20 1 32 20 38 1 33 20 39 1 34 21 22 1 35 22 23 2 36 22 24 2 37 22 25 1 38 25 26 1 39 25 40 1 40 26 27 1 41 26 28 2 42 27 29 1 43 28 30 1 44 29 30 2 45 29 41 1 46 30 42 1 @SUBSTRUCTURE 1 noname 1