REMARK Name = BDB009839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.211 2.284 0.624 0.00 0.00 +0.058 C ATOM 2 C LIG 1 -0.090 1.717 -0.267 0.00 0.00 +0.223 C ATOM 3 O LIG 1 0.801 2.470 -0.669 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -0.147 0.386 -0.681 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -0.981 -0.637 0.006 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -2.086 -0.098 0.948 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -1.639 1.194 1.630 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.603 -1.633 -0.977 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.460 -1.208 -2.004 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.047 -2.133 -2.871 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.780 -3.491 -2.718 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -3.501 -4.629 -3.788 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.931 -3.933 -1.706 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.346 -3.008 -0.838 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -2.523 -1.134 1.986 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -1.651 -1.595 2.987 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -2.077 -2.552 3.908 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -0.995 -3.106 5.127 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.369 -3.067 3.849 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.243 -2.622 2.859 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.823 -1.663 1.934 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -0.386 4.800 0.860 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -0.624 3.442 1.510 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 0.999 -0.137 -1.483 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 0.945 0.437 -2.890 0.00 0.00 +0.011 C ATOM 26 C LIG 1 0.228 -0.289 -4.003 0.00 0.00 +0.006 C ATOM 27 C LIG 1 1.726 -0.204 -4.015 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.397 0.080 -0.880 0.00 0.00 +0.194 C BRANCH 28 29 ATOM 29 S LIG 1 2.598 -0.766 0.666 0.00 0.00 -0.001 S ATOM 30 O LIG 1 1.826 -0.091 1.695 0.00 0.00 -0.169 OA ATOM 31 O LIG 1 2.413 -2.187 0.430 0.00 0.00 -0.169 OA BRANCH 29 32 ATOM 32 C LIG 1 4.312 -0.503 1.051 0.00 0.00 +0.088 A ATOM 33 C LIG 1 5.241 -1.523 0.832 0.00 0.00 +0.027 A ATOM 34 C LIG 1 6.583 -1.303 1.142 0.00 0.00 +0.002 A ATOM 35 C LIG 1 6.986 -0.076 1.674 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.050 0.934 1.903 0.00 0.00 +0.002 A ATOM 37 C LIG 1 4.706 0.723 1.596 0.00 0.00 +0.027 A ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 38 ATOM 38 C LIG 1 -2.412 2.787 -0.214 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -2.106 3.099 -1.656 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -2.135 2.301 -2.578 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -1.798 4.387 -1.869 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -1.565 4.428 -2.821 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 11