REMARK Name = BDB023439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.252 -0.521 -0.956 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.558 0.705 -1.039 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.176 0.683 -1.130 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.237 1.806 -1.219 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.042 1.276 -1.224 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.028 -0.190 -1.233 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.573 2.972 -1.286 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.443 -0.495 -1.143 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.102 -1.700 -1.066 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.424 -2.853 -1.068 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.497 -1.719 -0.969 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.610 -0.761 -2.541 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.169 -0.298 -3.800 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.692 -0.822 -4.986 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.663 -1.818 -4.934 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.307 -2.463 -6.393 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.114 -2.294 -3.707 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.590 -1.771 -2.522 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.446 -1.831 -1.251 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.780 -0.517 -0.809 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 5.191 -0.070 0.630 0.00 0.00 +0.029 C ATOM 22 C LIG 1 4.712 -1.020 1.744 0.00 0.00 +0.035 C ATOM 23 C LIG 1 5.166 -0.523 3.112 0.00 0.00 +0.160 C ATOM 24 O LIG 1 6.583 -0.372 3.150 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 7.044 0.595 2.208 0.00 0.00 +0.160 C ATOM 26 C LIG 1 6.709 0.160 0.787 0.00 0.00 +0.035 C ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 O LIG 1 5.279 0.480 -1.719 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 4.892 0.297 -2.593 0.00 0.00 +0.211 HD ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 O LIG 1 -1.754 -0.693 -0.112 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.306 -0.334 1.190 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -1.912 -1.306 2.180 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -2.584 -0.753 3.426 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -3.423 -1.325 2.321 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -1.174 -2.615 2.282 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 0.061 -2.401 2.957 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -0.165 -2.133 3.864 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 37 ATOM 37 C LIG 1 -2.242 2.070 -1.468 0.00 0.00 +0.148 C BRANCH 37 38 ATOM 38 C LIG 1 -2.934 2.527 -0.196 0.00 0.00 -0.005 A ATOM 39 C LIG 1 -4.269 2.206 0.141 0.00 0.00 +0.094 A ATOM 40 C LIG 1 -4.809 2.611 1.372 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -4.041 3.369 2.253 0.00 0.00 +0.043 A ATOM 42 CL LIG 1 -4.709 3.854 3.762 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -2.747 3.744 1.919 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -2.202 3.331 0.703 0.00 0.00 +0.008 A BRANCH 39 45 ATOM 45 S LIG 1 -5.314 1.339 -1.018 0.00 0.00 -0.006 S ATOM 46 O LIG 1 -5.215 2.059 -2.274 0.00 0.00 -0.170 OA ATOM 47 O LIG 1 -4.966 -0.063 -0.915 0.00 0.00 -0.170 OA ATOM 48 C LIG 1 -6.991 1.510 -0.481 0.00 0.00 +0.200 C ENDBRANCH 39 45 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12