REMARK Name = BDB064342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.669 1.936 -0.499 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.406 0.940 -0.734 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.310 -0.425 -0.704 0.00 0.00 +0.062 C ATOM 4 C LIG 1 -1.806 -0.089 -0.352 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -2.381 -1.259 0.400 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -3.222 -1.983 -0.451 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -3.781 -3.184 -0.053 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.516 -3.636 1.240 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -2.684 -2.910 2.104 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -4.205 -5.120 1.778 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -3.348 -1.425 -1.749 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -2.809 -1.993 -2.403 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -2.098 -1.716 1.680 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.755 -0.072 -1.583 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -1.684 1.285 0.381 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 -0.022 -1.368 -1.864 0.00 0.00 -0.003 A ATOM 17 C LIG 1 0.098 -0.948 -3.195 0.00 0.00 +0.162 A ATOM 18 F LIG 1 -0.057 0.344 -3.514 0.00 0.00 -0.202 F ATOM 19 C LIG 1 0.361 -1.858 -4.217 0.00 0.00 +0.159 A ATOM 20 F LIG 1 0.474 -1.431 -5.482 0.00 0.00 -0.202 F ATOM 21 C LIG 1 0.505 -3.212 -3.943 0.00 0.00 +0.041 A ATOM 22 C LIG 1 0.383 -3.657 -2.630 0.00 0.00 +0.003 A ATOM 23 C LIG 1 0.123 -2.745 -1.602 0.00 0.00 +0.007 A ENDBRANCH 3 16 BRANCH 2 24 ATOM 24 C LIG 1 1.518 0.909 0.352 0.00 0.00 +0.235 C ATOM 25 N LIG 1 2.695 0.373 -0.144 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.724 0.095 -1.123 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 1.329 1.267 1.511 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 3.911 0.139 0.533 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.951 -0.450 -0.220 0.00 0.00 +0.142 A ATOM 30 C LIG 1 6.186 -0.714 0.380 0.00 0.00 +0.062 A ATOM 31 C LIG 1 6.391 -0.394 1.728 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.360 0.190 2.471 0.00 0.00 +0.017 A ATOM 33 C LIG 1 4.124 0.456 1.876 0.00 0.00 +0.028 A BRANCH 29 34 ATOM 34 O LIG 1 4.637 -0.726 -1.532 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 5.659 -1.304 -2.337 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 7.683 -0.654 2.410 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.939 -0.407 3.573 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.597 -1.216 1.598 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.382 -1.325 2.176 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 25 28 ENDBRANCH 2 24 BRANCH 1 41 ATOM 40 C LIG 1 -0.788 4.342 -0.978 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -0.168 3.255 -0.106 0.00 0.00 +0.082 C ENDBRANCH 1 41 BRANCH 15 42 ATOM 42 C LIG 1 -2.933 2.200 0.547 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -4.040 1.908 1.605 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -4.896 3.194 1.736 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.438 1.606 2.986 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.999 0.786 1.194 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 9