REMARK Name = BDB033635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.418 1.171 -1.527 0.00 0.00 +0.046 A ATOM 2 N LIG 1 -1.379 1.934 -0.965 0.00 0.00 -0.258 NA ATOM 3 C LIG 1 -2.272 1.313 -0.150 0.00 0.00 +0.135 A ATOM 4 C LIG 1 -2.277 -0.044 0.164 0.00 0.00 +0.062 A ATOM 5 C LIG 1 -1.220 -0.794 -0.385 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.316 -0.192 -1.269 0.00 0.00 +0.038 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.050 -2.233 -0.035 0.00 0.00 +0.243 C ATOM 8 O LIG 1 -1.983 -2.900 0.401 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 0.196 -2.785 -0.163 0.00 0.00 -0.325 N ATOM 10 H LIG 1 1.052 -2.230 -0.192 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 0.308 -3.717 0.216 0.00 0.00 +0.145 HD ENDBRANCH 5 7 BRANCH 4 12 ATOM 12 N LIG 1 -3.242 -0.621 1.014 0.00 0.00 -0.310 N ATOM 13 H LIG 1 -3.046 -1.612 1.220 0.00 0.00 +0.152 HD BRANCH 12 14 ATOM 14 C LIG 1 -4.602 -0.325 1.253 0.00 0.00 +0.067 A ATOM 15 C LIG 1 -5.225 -0.882 2.384 0.00 0.00 +0.145 A ATOM 16 F LIG 1 -4.528 -1.707 3.182 0.00 0.00 -0.204 F ATOM 17 C LIG 1 -6.550 -0.608 2.715 0.00 0.00 +0.054 A ATOM 18 C LIG 1 -7.285 0.248 1.903 0.00 0.00 +0.016 A ATOM 19 I LIG 1 -9.262 0.675 2.370 0.00 0.00 -0.044 I ATOM 20 C LIG 1 -6.699 0.817 0.772 0.00 0.00 +0.016 A ATOM 21 C LIG 1 -5.364 0.532 0.453 0.00 0.00 +0.027 A ENDBRANCH 12 14 ENDBRANCH 4 12 BRANCH 1 22 ATOM 22 C LIG 1 0.612 1.874 -2.387 0.00 0.00 +0.093 C BRANCH 22 26 ATOM 23 C LIG 1 4.041 0.758 -1.253 0.00 0.00 +0.175 A ATOM 24 C LIG 1 2.886 0.863 -2.021 0.00 0.00 +0.168 A ATOM 25 F LIG 1 2.616 -0.058 -2.958 0.00 0.00 -0.202 F ATOM 26 C LIG 1 1.973 1.872 -1.735 0.00 0.00 -0.002 A ATOM 27 C LIG 1 2.294 2.780 -0.720 0.00 0.00 +0.026 A ATOM 28 C LIG 1 3.483 2.610 -0.021 0.00 0.00 +0.113 A ATOM 29 N LIG 1 4.352 1.596 -0.243 0.00 0.00 -0.236 NA BRANCH 23 30 ATOM 30 N LIG 1 4.858 -0.404 -1.343 0.00 0.00 -0.187 N ATOM 31 H LIG 1 4.823 -0.806 -2.280 0.00 0.00 +0.176 HD BRANCH 30 32 ATOM 32 S LIG 1 4.377 -1.614 -0.279 0.00 0.00 +0.110 S ATOM 33 O LIG 1 2.931 -1.637 -0.216 0.00 0.00 -0.138 OA ATOM 34 O LIG 1 5.129 -2.794 -0.625 0.00 0.00 -0.138 OA BRANCH 32 36 ATOM 35 C LIG 1 6.407 -0.952 1.329 0.00 0.00 +0.129 C ATOM 36 N LIG 1 4.950 -0.999 1.165 0.00 0.00 -0.180 NA ATOM 37 H LIG 1 4.501 -0.099 1.353 0.00 0.00 +0.149 HD ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 23 30 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 8