REMARK Name = BDB030577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.006 -0.185 -0.456 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.996 -0.117 0.512 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.793 -0.717 1.698 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.151 0.612 0.230 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -2.273 1.221 -0.972 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -1.268 1.085 -1.848 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.131 0.411 -1.653 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.154 -0.961 -0.192 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.476 -0.777 0.766 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.256 -0.790 -1.133 0.00 0.00 +0.109 C BRANCH 10 13 ATOM 11 C LIG 1 5.064 -1.946 1.332 0.00 0.00 +0.043 C ATOM 12 C LIG 1 4.194 -0.922 0.588 0.00 0.00 +0.080 C ATOM 13 C LIG 1 3.491 -1.580 -0.634 0.00 0.00 +0.040 C ATOM 14 C LIG 1 4.498 -1.767 -1.786 0.00 0.00 +0.023 C ATOM 15 C LIG 1 5.219 -0.466 -2.152 0.00 0.00 +0.085 C ATOM 16 N LIG 1 5.893 0.191 -1.023 0.00 0.00 -0.291 NA ATOM 17 C LIG 1 5.005 0.327 0.139 0.00 0.00 +0.119 C BRANCH 12 18 ATOM 18 O LIG 1 3.199 -0.490 1.538 0.00 0.00 -0.387 OA ATOM 19 H LIG 1 3.664 -0.158 2.327 0.00 0.00 +0.210 HD ENDBRANCH 12 18 BRANCH 16 20 ATOM 20 C LIG 1 7.198 -0.429 -0.698 0.00 0.00 +0.180 C BRANCH 20 21 ATOM 21 C LIG 1 8.274 0.024 -1.692 0.00 0.00 +0.225 C ATOM 22 O LIG 1 9.222 -0.675 -2.031 0.00 0.00 -0.275 OA ATOM 23 N LIG 1 8.140 1.310 -2.139 0.00 0.00 -0.328 N ATOM 24 H LIG 1 7.216 1.723 -2.064 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 8.748 1.603 -2.890 0.00 0.00 +0.145 HD ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 10 13 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 26 ATOM 26 N LIG 1 -3.231 0.717 1.141 0.00 0.00 -0.305 N BRANCH 26 27 ATOM 27 C LIG 1 -3.176 0.132 2.491 0.00 0.00 +0.075 C ATOM 28 C LIG 1 -4.402 -0.402 3.187 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -3.352 -1.350 2.701 0.00 0.00 +0.024 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -4.126 1.867 0.947 0.00 0.00 +0.142 C BRANCH 30 31 ATOM 31 C LIG 1 -5.517 1.446 0.510 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -6.647 1.957 1.166 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -7.934 1.596 0.757 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -8.121 0.728 -0.328 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -6.993 0.219 -0.987 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -5.707 0.582 -0.577 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -9.508 0.319 -0.754 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -9.953 -0.782 -0.088 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.597 0.016 -2.080 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -10.441 1.289 -0.534 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 4 26 TORSDOF 11