REMARK Name = BDB023487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.026 -0.004 2.173 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.562 -1.103 1.424 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.433 -0.942 0.637 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.192 -1.917 -0.247 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.337 -1.339 -0.767 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.455 0.093 -0.406 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.265 -3.023 -0.472 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.278 0.246 0.541 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.189 1.339 1.238 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.416 2.529 1.143 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.324 1.222 2.050 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.771 0.451 0.326 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.568 -0.529 0.947 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.739 -0.192 1.644 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.123 1.141 1.754 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.546 1.560 2.618 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.342 2.139 1.185 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.175 1.797 0.489 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.268 -0.123 3.059 0.00 0.00 +0.131 C ATOM 20 C LIG 1 3.074 0.491 4.453 0.00 0.00 +0.053 C BRANCH 19 26 ATOM 21 C LIG 1 6.502 3.361 1.542 0.00 0.00 +0.086 C ATOM 22 C LIG 1 5.753 2.087 1.656 0.00 0.00 +0.107 A ATOM 23 N LIG 1 5.964 1.005 0.833 0.00 0.00 -0.337 N ATOM 24 C LIG 1 6.922 0.921 -0.242 0.00 0.00 +0.150 C ATOM 25 C LIG 1 5.101 0.016 1.208 0.00 0.00 +0.113 A ATOM 26 C LIG 1 4.364 0.539 2.256 0.00 0.00 +0.095 A ATOM 27 N LIG 1 4.797 1.824 2.526 0.00 0.00 -0.234 NA ENDBRANCH 19 26 BRANCH 19 28 ATOM 28 O LIG 1 3.574 -1.512 3.282 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 4.481 -1.529 3.633 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.070 0.869 -1.548 0.00 0.00 -0.345 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.104 1.365 -2.399 0.00 0.00 +0.198 C BRANCH 31 32 ATOM 32 C LIG 1 -1.616 1.319 -3.825 0.00 0.00 +0.090 C ATOM 33 C LIG 1 -2.433 1.959 -4.917 0.00 0.00 +0.040 C ATOM 34 C LIG 1 -1.115 2.564 -4.511 0.00 0.00 +0.040 C BRANCH 32 35 ATOM 35 O LIG 1 -0.937 0.102 -4.191 0.00 0.00 -0.386 OA ATOM 36 H LIG 1 -0.136 -0.001 -3.642 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 37 ATOM 37 C LIG 1 -2.036 -1.970 -1.881 0.00 0.00 +0.166 C BRANCH 37 38 ATOM 38 C LIG 1 -3.065 -3.028 -1.520 0.00 0.00 +0.059 A ATOM 39 N LIG 1 -4.202 -3.037 -2.277 0.00 0.00 -0.257 NA ATOM 40 C LIG 1 -5.085 -4.043 -2.075 0.00 0.00 +0.131 A ATOM 41 C LIG 1 -4.919 -5.028 -1.114 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -6.081 -6.270 -0.915 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -3.779 -4.997 -0.326 0.00 0.00 +0.023 A ATOM 44 C LIG 1 -2.823 -4.008 -0.555 0.00 0.00 +0.026 A ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10