@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444636 44 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 19.2845 -5.6777 -0.6297 Cl 1 noname -0.0004 2 C1 18.0245 -4.6086 -0.2907 C.2 1 noname 0.0861 3 N1 18.2454 -3.2746 -0.2846 N.2 1 noname -0.2165 4 N2 16.7845 -5.0706 -0.0217 N.2 1 noname -0.2268 5 C2 17.2764 -2.3616 -0.0206 C.2 1 noname 0.0435 6 C3 15.7624 -4.2276 0.2513 C.2 1 noname 0.0475 7 N3 17.5273 -1.0196 -0.0236 N.3 1 noname 0.0092 8 C4 15.9714 -2.8255 0.2614 C.2 1 noname -0.0191 9 C5 14.4904 -4.7565 0.5293 C.2 1 noname 0.0407 10 C6 18.6833 -0.3315 -0.2555 C.2 1 noname 0.0002 11 C7 14.8813 -1.9745 0.5474 C.2 1 noname 0.0263 12 C8 13.4144 -3.9025 0.8243 C.2 1 noname 0.0622 13 C9 18.5722 1.0724 -0.1815 C.2 1 noname -0.0318 14 C10 19.9502 -0.8865 -0.5535 C.2 1 noname -0.0318 15 C11 13.6063 -2.5035 0.8115 C.2 1 noname 0.0477 16 O1 12.2123 -4.4715 1.1084 O.3 1 noname -0.2628 17 C12 19.6862 1.9004 -0.3964 C.2 1 noname 0.0126 18 C13 21.0651 -0.0595 -0.7684 C.2 1 noname 0.0126 19 O2 12.5962 -1.6235 1.0565 O.3 1 noname -0.2652 20 C14 11.6423 -4.2814 2.4054 C.3 1 noname 0.0424 21 C15 20.9391 1.3385 -0.6904 C.2 1 noname -0.0049 22 C16 11.4662 -1.5944 0.1816 C.3 1 noname 0.0424 23 S1 22.2991 2.3855 -0.9533 S 1 noname -0.1248 24 O3 22.0340 3.0755 -2.3613 O.2 1 noname -0.1992 25 O4 22.4780 3.1926 0.4046 O.2 1 noname -0.1992 26 N4 23.6970 1.4616 -1.0953 N.3 1 noname -0.0037 27 C17 24.1669 1.0456 -2.3602 C.3 1 noname 0.0019 28 H1 16.7593 -0.4615 0.1714 H 1 noname 0.1357 29 H2 14.3484 -5.7665 0.5273 H 1 noname 0.0674 30 H3 15.0033 -0.9615 0.5554 H 1 noname 0.0659 31 H4 17.6702 1.5014 0.0315 H 1 noname 0.0639 32 H5 20.0841 -1.8914 -0.6174 H 1 noname 0.0639 33 H6 19.5851 2.9145 -0.3384 H 1 noname 0.0639 34 H7 21.9691 -0.4794 -0.9823 H 1 noname 0.0639 35 H8 10.7073 -4.8384 2.4635 H 1 noname 0.0535 36 H9 12.3223 -4.6544 3.1734 H 1 noname 0.0535 37 H10 11.4333 -3.2264 2.5894 H 1 noname 0.0535 38 H11 10.7972 -0.7954 0.5006 H 1 noname 0.0535 39 H12 11.7882 -1.3954 -0.8423 H 1 noname 0.0535 40 H13 10.9232 -2.5394 0.2126 H 1 noname 0.0535 41 H14 24.1839 1.2156 -0.2943 H 1 noname 0.1439 42 H15 25.0709 0.4517 -2.2352 H 1 noname 0.0406 43 H16 23.4029 0.4457 -2.8552 H 1 noname 0.0406 44 H17 24.3899 1.9216 -2.9712 H 1 noname 0.0406 @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 22 1 32 20 35 1 33 20 36 1 34 20 37 1 35 21 23 1 36 22 38 1 37 22 39 1 38 22 40 1 39 23 24 2 40 23 25 2 41 23 26 1 42 26 27 1 43 26 41 1 44 27 42 1 45 27 43 1 46 27 44 1 @SUBSTRUCTURE 1 noname 1