@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446111 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.4479 -5.1146 -0.4479 Cl 1 noname -0.0648 2 C1 2.1198 -5.1236 -0.1658 C.2 1 noname 0.0376 3 C2 3.0458 -4.7655 -1.1698 C.2 1 noname 0.0514 4 C3 2.5878 -5.4985 1.1091 C.2 1 noname -0.0078 5 F1 2.6647 -4.4105 -2.3677 F 1 noname -0.1578 6 C4 4.4237 -4.7865 -0.8887 C.2 1 noname 0.0018 7 C5 3.9687 -5.5224 1.3942 C.2 1 noname -0.0451 8 C6 4.8817 -5.1604 0.3842 C.2 1 noname -0.0381 9 C7 4.4476 -5.9074 2.7382 C.3 1 noname 0.0468 10 C8 4.1696 -7.3193 3.0422 C.2 1 noname 0.1312 11 O1 3.3886 -7.5703 3.9863 O.2 1 noname -0.2746 12 N1 4.7815 -8.2763 2.2953 N.3 1 noname -0.1348 13 C9 4.6915 -9.6332 2.3844 C.2 1 noname 0.0086 14 C10 3.8974 -10.3532 3.3074 C.2 1 noname -0.0115 15 C11 5.4714 -10.3612 1.4634 C.2 1 noname -0.0115 16 C12 3.8893 -11.7581 3.3065 C.2 1 noname 0.0217 17 C13 5.4674 -11.7661 1.4635 C.2 1 noname 0.0217 18 C14 4.6753 -12.4720 2.3855 C.2 1 noname 0.0181 19 S1 4.6502 -14.2099 2.3796 S 1 noname -0.0900 20 O2 4.3842 -14.6979 3.8687 O.2 1 noname -0.1941 21 O3 5.8402 -14.7599 1.4787 O.2 1 noname -0.1941 22 N2 3.2152 -14.6549 1.6237 N.3 1 noname 0.1173 23 C15 3.0052 -14.4299 0.3178 C.2 1 noname 0.0957 24 N3 3.8591 -13.8368 -0.5321 N.2 1 noname -0.1682 25 C16 1.8622 -14.7658 -0.3851 C.2 1 noname 0.0669 26 O4 3.3221 -13.7828 -1.7240 O.3 1 noname -0.3529 27 C17 2.0911 -14.3438 -1.6840 C.2 1 noname 0.0898 28 C18 1.1830 -14.4697 -2.8240 C.3 1 noname 0.0587 29 H1 1.9237 -5.7564 1.8421 H 1 noname 0.0642 30 H2 5.0976 -4.5274 -1.6106 H 1 noname 0.0653 31 H3 5.8846 -5.1694 0.5743 H 1 noname 0.0626 32 H4 3.9566 -5.2734 3.4792 H 1 noname 0.0411 33 H5 5.5236 -5.7493 2.8242 H 1 noname 0.0411 34 H6 5.3664 -7.9402 1.5984 H 1 noname 0.1371 35 H7 3.3153 -9.8681 3.9885 H 1 noname 0.0639 36 H8 6.0524 -9.8671 0.7845 H 1 noname 0.0639 37 H9 3.3093 -12.2630 3.9765 H 1 noname 0.0639 38 H10 6.0364 -12.2760 0.7865 H 1 noname 0.0639 39 H11 2.5262 -15.0869 2.1497 H 1 noname 0.1523 40 H12 1.0271 -15.2267 -0.0240 H 1 noname 0.0682 41 H13 0.2560 -14.9607 -2.5249 H 1 noname 0.0301 42 H14 0.9540 -13.4777 -3.2139 H 1 noname 0.0301 43 H15 1.6650 -15.0587 -3.6039 H 1 noname 0.0301 @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 29 1 8 6 8 2 9 6 30 1 10 7 9 1 11 7 8 1 12 8 31 1 13 9 10 1 14 9 32 1 15 9 33 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 34 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 35 1 24 15 17 2 25 15 36 1 26 16 18 2 27 16 37 1 28 17 18 1 29 17 38 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 39 1 36 23 24 2 37 23 25 1 38 24 26 1 39 25 27 2 40 25 40 1 41 26 27 1 42 27 28 1 43 28 41 1 44 28 42 1 45 28 43 1 @SUBSTRUCTURE 1 noname 1