@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444632 42 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.7428 -6.5748 0.3595 Cl 1 noname -0.0001 2 C1 7.7488 -5.2688 0.7495 C.2 1 noname 0.0880 3 N1 8.2868 -4.0788 1.0965 N.2 1 noname -0.2147 4 N2 6.4049 -5.4018 0.7285 N.2 1 noname -0.2250 5 C2 7.5448 -2.9928 1.4276 C.2 1 noname 0.0454 6 C3 5.5889 -4.3707 1.0446 C.2 1 noname 0.0494 7 N3 8.1187 -1.8068 1.7846 N.3 1 noname 0.0094 8 C4 6.1348 -3.1058 1.4086 C.2 1 noname -0.0175 9 C5 4.1939 -4.5687 1.0106 C.2 1 noname 0.0435 10 C6 9.4326 -1.4468 1.8797 C.2 1 noname 0.0004 11 C7 5.2608 -2.0398 1.7316 C.2 1 noname 0.0291 12 C8 3.3549 -3.4967 1.3446 C.2 1 noname 0.0661 13 C9 9.6605 -0.1168 2.2877 C.2 1 noname -0.0317 14 C10 10.5555 -2.2637 1.6067 C.2 1 noname -0.0317 15 C11 3.8758 -2.2608 1.6937 C.2 1 noname 0.0517 16 O1 2.0119 -3.4647 1.3887 O.3 1 noname -0.2409 17 C12 10.9644 0.3911 2.4187 C.2 1 noname 0.0129 18 C13 11.8593 -1.7567 1.7328 C.2 1 noname 0.0129 19 O2 2.8818 -1.3977 1.9657 O.3 1 noname -0.2433 20 C14 1.6619 -2.1437 1.8307 C.3 1 noname 0.1587 21 C15 12.0703 -0.4287 2.1408 C.2 1 noname -0.0047 22 S1 13.6902 0.1872 2.2658 S 1 noname -0.1221 23 O3 13.6262 1.6822 2.8069 O.2 1 noname -0.1983 24 O4 14.5591 -0.9616 2.9418 O.2 1 noname -0.1983 25 N4 14.2071 0.3063 0.6639 N.3 1 noname 0.0034 26 C16 15.1640 -0.6205 0.1750 C.3 1 noname 0.0047 27 C17 13.6771 1.3362 -0.1579 C.3 1 noname 0.0047 28 H1 7.4927 -1.1038 2.0116 H 1 noname 0.1357 29 H2 3.7989 -5.4736 0.7537 H 1 noname 0.0674 30 H3 5.6168 -1.1199 1.9937 H 1 noname 0.0659 31 H4 8.8695 0.4951 2.4917 H 1 noname 0.0639 32 H5 10.4464 -3.2296 1.3078 H 1 noname 0.0639 33 H6 11.1044 1.3591 2.7107 H 1 noname 0.0639 34 H7 12.6592 -2.3556 1.5258 H 1 noname 0.0639 35 H8 1.1569 -2.2006 2.7957 H 1 noname 0.0892 36 H9 1.0059 -1.6667 1.1018 H 1 noname 0.0892 37 H10 15.4019 -0.4275 -0.8708 H 1 noname 0.0408 38 H11 16.0749 -0.5385 0.7690 H 1 noname 0.0408 39 H12 14.7660 -1.6314 0.2680 H 1 noname 0.0408 40 H13 14.1090 1.3043 -1.1578 H 1 noname 0.0408 41 H14 12.5961 1.2173 -0.2378 H 1 noname 0.0408 42 H15 13.8970 2.3053 0.2921 H 1 noname 0.0408 @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 28 1 12 8 11 2 13 9 12 1 14 9 29 1 15 10 13 2 16 10 14 1 17 11 15 1 18 11 30 1 19 12 16 1 20 12 15 2 21 13 17 1 22 13 31 1 23 14 18 2 24 14 32 1 25 15 19 1 26 16 20 1 27 17 21 2 28 17 33 1 29 18 21 1 30 18 34 1 31 19 20 1 32 20 35 1 33 20 36 1 34 21 22 1 35 22 23 2 36 22 24 2 37 22 25 1 38 25 26 1 39 25 27 1 40 26 37 1 41 26 38 1 42 26 39 1 43 27 40 1 44 27 41 1 45 27 42 1 @SUBSTRUCTURE 1 noname 1