REMARK Name = BDB017945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.704 -0.657 0.325 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.592 -1.137 1.049 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.316 -0.933 0.544 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.962 -1.252 1.168 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.962 -0.807 0.320 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.423 -0.206 -0.923 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -1.077 -1.776 2.260 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.066 -0.288 -0.655 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.142 0.199 -1.365 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.961 0.863 -2.513 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.448 0.009 -0.893 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.921 1.236 -1.113 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.522 2.262 -0.229 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.978 3.575 -0.388 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.841 3.886 -1.433 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.401 5.500 -1.632 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.259 2.895 -2.315 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.805 1.582 -2.153 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -1.831 -1.106 -1.957 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -1.129 -1.088 -3.187 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 4.117 -0.886 0.889 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 5.310 -0.559 -0.076 0.00 0.00 +0.030 C ATOM 23 C LIG 1 6.602 -1.354 0.258 0.00 0.00 +0.035 C ATOM 24 C LIG 1 7.855 -0.710 -0.331 0.00 0.00 +0.160 C ATOM 25 O LIG 1 7.535 -0.033 -1.541 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 6.721 1.119 -1.321 0.00 0.00 +0.160 C ATOM 27 C LIG 1 5.687 0.921 -0.209 0.00 0.00 +0.035 C ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 3.793 1.161 2.510 0.00 0.00 +0.007 C ATOM 29 C LIG 1 4.278 -0.272 2.311 0.00 0.00 +0.036 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 4.184 -2.318 1.091 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 3.877 -2.745 0.272 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 -3.371 -0.875 0.736 0.00 0.00 +0.110 C BRANCH 32 33 ATOM 33 C LIG 1 -4.342 -1.273 -0.368 0.00 0.00 -0.027 A ATOM 34 C LIG 1 -5.268 -0.389 -0.943 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -6.136 -0.816 -1.953 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -6.089 -2.133 -2.400 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -7.154 -2.653 -3.646 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -5.182 -3.030 -1.845 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -4.317 -2.602 -0.836 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.757 0.351 1.595 0.00 0.00 +0.038 C BRANCH 40 41 ATOM 41 C LIG 1 -4.964 0.081 2.498 0.00 0.00 +0.122 C BRANCH 41 42 ATOM 42 C LIG 1 -5.314 1.294 3.326 0.00 0.00 +0.305 C ATOM 43 O LIG 1 -4.815 2.401 3.201 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -6.278 1.034 4.239 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -6.589 0.109 4.233 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 12