REMARK Name = BDB023610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.197 -0.114 0.077 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.349 0.435 1.066 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.015 0.055 1.099 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.043 0.546 1.979 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.211 -0.054 1.567 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.012 -1.053 0.508 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.141 1.326 2.893 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.461 -0.866 0.223 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.275 -1.417 -0.740 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.791 -2.301 -1.620 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.629 -1.064 -0.806 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.942 -0.786 -0.685 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.683 0.267 -1.588 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.553 0.547 -2.645 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.706 -0.213 -2.813 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.789 0.145 -4.099 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.995 -1.251 -1.933 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.124 -1.530 -0.875 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.691 0.251 0.024 0.00 0.00 +0.133 C BRANCH 19 20 ATOM 20 C LIG 1 4.794 1.764 0.198 0.00 0.00 +0.084 A ATOM 21 N LIG 1 3.971 2.617 -0.541 0.00 0.00 -0.249 NA ATOM 22 C LIG 1 4.228 3.869 -0.233 0.00 0.00 +0.156 A ATOM 23 S LIG 1 5.465 4.121 0.923 0.00 0.00 -0.083 S ATOM 24 C LIG 1 5.681 2.426 1.034 0.00 0.00 +0.073 A ENDBRANCH 19 20 BRANCH 19 26 ATOM 25 C LIG 1 5.141 0.443 -2.546 0.00 0.00 +0.007 C ATOM 26 C LIG 1 5.503 -0.208 -1.215 0.00 0.00 +0.043 C ENDBRANCH 19 26 BRANCH 19 27 ATOM 27 O LIG 1 5.306 -0.431 1.139 0.00 0.00 -0.378 OA ATOM 28 H LIG 1 4.662 -0.444 1.866 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.289 -2.297 1.168 0.00 0.00 -0.345 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.840 -3.489 0.533 0.00 0.00 +0.191 C BRANCH 30 31 ATOM 31 C LIG 1 -1.501 -4.685 1.214 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 O LIG 1 -1.089 -5.906 0.618 0.00 0.00 -0.393 OA ATOM 33 H LIG 1 -0.148 -6.036 0.831 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 34 ATOM 34 C LIG 1 -2.493 0.209 2.199 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -3.365 1.183 1.428 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -2.777 2.283 0.886 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -3.561 3.143 0.194 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -4.922 2.968 0.014 0.00 0.00 +0.070 A ATOM 39 C LIG 1 -5.519 1.848 0.589 0.00 0.00 +0.022 A ATOM 40 C LIG 1 -4.735 0.948 1.310 0.00 0.00 +0.026 A BRANCH 38 41 ATOM 41 C LIG 1 -5.683 3.915 -0.736 0.00 0.00 +0.101 C ATOM 42 N LIG 1 -6.301 4.687 -1.343 0.00 0.00 -0.191 NA ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 12