REMARK Name = BDB023540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.300 0.095 1.349 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.113 -0.668 1.414 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.025 -0.183 0.794 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.359 -0.781 0.726 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.162 0.105 0.048 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.432 1.268 -0.462 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.656 -1.872 1.170 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.054 1.018 0.098 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.087 1.789 0.054 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.095 2.957 -0.598 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.259 1.335 0.666 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.024 2.583 0.079 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.081 2.838 1.467 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.637 4.020 1.963 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.145 4.968 1.081 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.845 6.416 1.692 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.095 4.748 -0.292 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.538 3.565 -0.788 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.583 -0.450 1.975 0.00 0.00 +0.131 C ATOM 20 C LIG 1 4.667 0.580 2.296 0.00 0.00 +0.053 C BRANCH 19 26 ATOM 21 C LIG 1 4.824 -4.958 0.306 0.00 0.00 +0.086 C ATOM 22 C LIG 1 4.592 -3.492 0.355 0.00 0.00 +0.107 A ATOM 23 N LIG 1 4.817 -2.648 -0.707 0.00 0.00 -0.337 N ATOM 24 C LIG 1 5.295 -3.030 -2.013 0.00 0.00 +0.150 C ATOM 25 C LIG 1 4.505 -1.377 -0.313 0.00 0.00 +0.113 A ATOM 26 C LIG 1 4.073 -1.493 0.994 0.00 0.00 +0.095 A ATOM 27 N LIG 1 4.149 -2.816 1.396 0.00 0.00 -0.234 NA ENDBRANCH 19 26 BRANCH 19 28 ATOM 28 O LIG 1 3.232 -1.061 3.228 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 3.569 -1.978 3.143 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.586 1.208 -1.879 0.00 0.00 -0.346 OA BRANCH 30 31 ATOM 31 C LIG 1 -0.517 0.837 -2.738 0.00 0.00 +0.179 C BRANCH 31 32 ATOM 32 C LIG 1 -0.377 -0.667 -2.911 0.00 0.00 +0.070 C ATOM 33 C LIG 1 0.819 -1.381 -2.284 0.00 0.00 +0.019 C ATOM 34 C LIG 1 0.829 -1.105 -3.751 0.00 0.00 +0.019 C BRANCH 32 35 ATOM 35 C LIG 1 -1.633 -1.426 -3.218 0.00 0.00 +0.219 C ATOM 36 O LIG 1 -2.240 -1.245 -4.264 0.00 0.00 -0.275 OA ATOM 37 N LIG 1 -2.035 -2.335 -2.288 0.00 0.00 -0.329 N ATOM 38 H LIG 1 -1.601 -2.433 -1.380 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -2.900 -2.830 -2.460 0.00 0.00 +0.145 HD ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 40 ATOM 40 C LIG 1 -3.573 -0.133 -0.234 0.00 0.00 +0.166 C BRANCH 40 41 ATOM 41 C LIG 1 -4.504 0.502 0.777 0.00 0.00 +0.059 A ATOM 42 N LIG 1 -5.293 1.519 0.345 0.00 0.00 -0.257 NA ATOM 43 C LIG 1 -6.085 2.127 1.262 0.00 0.00 +0.131 A ATOM 44 C LIG 1 -6.141 1.759 2.596 0.00 0.00 +0.059 A ATOM 45 CL LIG 1 -7.164 2.584 3.698 0.00 0.00 -0.082 Cl ATOM 46 C LIG 1 -5.345 0.704 3.022 0.00 0.00 +0.023 A ATOM 47 C LIG 1 -4.515 0.064 2.103 0.00 0.00 +0.026 A ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 10