REMARK Name = BDB023077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.873 0.562 1.666 0.00 0.00 +0.195 C ATOM 2 C LIG 1 -0.100 -0.757 1.569 0.00 0.00 +0.252 C ATOM 3 O LIG 1 -1.030 -1.774 1.128 0.00 0.00 -0.345 OA ATOM 4 C LIG 1 -2.373 -1.231 1.164 0.00 0.00 +0.185 C ATOM 5 C LIG 1 -2.283 0.081 1.946 0.00 0.00 +0.179 C ENDROOT BRANCH 2 6 ATOM 6 N LIG 1 1.032 -0.694 0.647 0.00 0.00 -0.305 N ATOM 7 C LIG 1 2.011 0.258 0.640 0.00 0.00 +0.125 A ATOM 8 C LIG 1 2.932 -0.018 -0.340 0.00 0.00 +0.064 A ATOM 9 C LIG 1 4.061 0.881 -0.525 0.00 0.00 +0.203 A ATOM 10 N LIG 1 4.138 1.994 0.303 0.00 0.00 -0.215 NA ATOM 11 C LIG 1 3.208 2.162 1.192 0.00 0.00 +0.200 A ATOM 12 N LIG 1 4.928 0.603 -1.450 0.00 0.00 -0.064 NA ATOM 13 C LIG 1 2.505 -1.210 -0.970 0.00 0.00 +0.033 A ATOM 14 N LIG 1 2.130 1.341 1.430 0.00 0.00 -0.332 N ATOM 15 H LIG 1 1.424 1.628 2.114 0.00 0.00 +0.168 HD ATOM 16 C LIG 1 1.340 -1.612 -0.339 0.00 0.00 +0.091 A BRANCH 12 17 ATOM 17 O LIG 1 5.947 1.573 -1.497 0.00 0.00 -0.386 OA BRANCH 17 18 ATOM 18 C LIG 1 6.829 1.266 -2.578 0.00 0.00 +0.334 C BRANCH 18 19 ATOM 19 C LIG 1 7.805 0.172 -2.192 0.00 0.00 +0.381 C ATOM 20 F LIG 1 8.345 -0.373 -3.316 0.00 0.00 -0.205 F ATOM 21 F LIG 1 8.848 0.704 -1.497 0.00 0.00 -0.205 F ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 2 6 BRANCH 1 22 ATOM 22 O LIG 1 -0.383 1.409 2.718 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -0.892 1.134 3.513 0.00 0.00 +0.210 HD ENDBRANCH 1 22 BRANCH 5 24 ATOM 24 O LIG 1 -2.366 -0.165 3.365 0.00 0.00 -0.386 OA ATOM 25 H LIG 1 -3.280 -0.444 3.561 0.00 0.00 +0.210 HD ENDBRANCH 5 24 BRANCH 4 26 ATOM 26 C LIG 1 -2.872 -1.096 -0.293 0.00 0.00 +0.176 C BRANCH 26 27 ATOM 27 C LIG 1 -4.349 -0.759 -0.367 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -4.802 0.542 -0.647 0.00 0.00 +0.027 A ATOM 29 C LIG 1 -6.170 0.834 -0.697 0.00 0.00 +0.060 A ATOM 30 CL LIG 1 -6.632 2.464 -1.037 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 -7.107 -0.178 -0.470 0.00 0.00 +0.059 A ATOM 32 CL LIG 1 -8.810 0.105 -0.513 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 -6.669 -1.476 -0.194 0.00 0.00 +0.022 A ATOM 34 C LIG 1 -5.303 -1.764 -0.142 0.00 0.00 +0.008 A ENDBRANCH 26 27 BRANCH 26 35 ATOM 35 O LIG 1 -2.105 -0.121 -1.000 0.00 0.00 -0.385 OA ATOM 36 H LIG 1 -1.289 -0.566 -1.299 0.00 0.00 +0.210 HD ENDBRANCH 26 35 ENDBRANCH 4 26 TORSDOF 9