REMARK Name = BDB040697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.241 -0.870 -1.862 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -1.175 -1.246 -0.693 0.00 0.00 +0.141 C ATOM 3 N LIG 1 -2.074 -0.233 -1.180 0.00 0.00 -0.325 N ATOM 4 C LIG 1 -1.510 -0.263 -2.500 0.00 0.00 +0.141 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.423 -0.042 -0.823 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.309 0.620 -1.680 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -5.641 0.818 -1.312 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -6.455 1.444 -2.174 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -6.137 0.376 -0.087 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -5.243 -0.275 0.765 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -5.668 -0.723 1.955 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.909 -0.480 0.412 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -7.581 0.609 0.295 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -7.719 1.406 1.590 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -6.936 2.293 1.926 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -8.831 1.143 2.355 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -8.926 1.696 3.196 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -9.895 0.334 2.048 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -10.894 0.301 2.760 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -9.800 -0.440 0.756 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -8.351 -0.714 0.388 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 1.747 -0.022 -0.567 0.00 0.00 +0.401 C ATOM 23 N LIG 1 0.805 0.164 -1.532 0.00 0.00 -0.264 N ATOM 24 H LIG 1 0.850 1.050 -2.017 0.00 0.00 +0.153 HD ATOM 25 O LIG 1 1.839 -1.010 0.143 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 2.564 1.056 -0.521 0.00 0.00 -0.444 OA BRANCH 26 32 ATOM 27 C LIG 1 7.431 -1.132 1.327 0.00 0.00 +0.134 C ATOM 28 N LIG 1 7.822 -0.001 0.498 0.00 0.00 -0.285 N ATOM 29 C LIG 1 6.973 1.058 0.175 0.00 0.00 +0.305 C ATOM 30 N LIG 1 5.679 0.981 0.666 0.00 0.00 -0.278 N ATOM 31 C LIG 1 4.696 2.046 0.391 0.00 0.00 +0.155 C ATOM 32 C LIG 1 3.606 0.972 0.479 0.00 0.00 +0.213 C ATOM 33 C LIG 1 4.723 -0.060 0.251 0.00 0.00 +0.155 C ATOM 34 O LIG 1 7.339 2.027 -0.492 0.00 0.00 -0.252 OA BRANCH 28 35 ATOM 35 C LIG 1 9.117 -0.084 -0.143 0.00 0.00 +0.077 C ATOM 36 C LIG 1 10.145 1.008 0.015 0.00 0.00 +0.024 C ATOM 37 C LIG 1 10.387 -0.332 0.634 0.00 0.00 +0.024 C ENDBRANCH 28 35 ENDBRANCH 26 32 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 1 38 ATOM 38 C LIG 1 0.299 -2.037 -2.658 0.00 0.00 +0.414 C ATOM 39 F LIG 1 -0.678 -2.919 -2.981 0.00 0.00 -0.168 F ATOM 40 F LIG 1 1.255 -2.716 -1.986 0.00 0.00 -0.168 F ATOM 41 F LIG 1 0.845 -1.597 -3.819 0.00 0.00 -0.168 F ENDBRANCH 1 38 TORSDOF 7