REMARK Name = BDB027296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.994 -1.063 0.106 0.00 0.00 +0.072 A ATOM 2 N LIG 1 1.321 -1.555 1.170 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.031 -1.176 1.318 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.670 -0.322 0.457 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.039 0.162 -0.652 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.385 -0.215 -0.816 0.00 0.00 +0.035 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 2.850 -3.945 0.051 0.00 0.00 +0.044 C ATOM 8 C LIG 1 3.831 -2.804 -0.044 0.00 0.00 -0.041 A ATOM 9 C LIG 1 3.410 -1.454 -0.012 0.00 0.00 +0.003 A ATOM 10 C LIG 1 4.396 -0.451 -0.095 0.00 0.00 +0.011 A ATOM 11 C LIG 1 5.754 -0.764 -0.199 0.00 0.00 +0.010 A ATOM 12 C LIG 1 6.171 -2.097 -0.213 0.00 0.00 +0.018 A ATOM 13 C LIG 1 5.203 -3.107 -0.137 0.00 0.00 +0.013 A BRANCH 12 14 ATOM 14 C LIG 1 7.631 -2.443 -0.350 0.00 0.00 +0.372 C ATOM 15 F LIG 1 8.459 -1.497 0.177 0.00 0.00 -0.204 F ATOM 16 F LIG 1 7.965 -3.611 0.266 0.00 0.00 -0.204 F ENDBRANCH 12 14 ENDBRANCH 1 9 BRANCH 4 17 ATOM 17 N LIG 1 -2.028 0.038 0.645 0.00 0.00 -0.327 N ATOM 18 C LIG 1 -2.920 -1.127 0.378 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -4.409 -0.655 0.379 0.00 0.00 +0.064 C ATOM 20 C LIG 1 -4.710 0.021 1.736 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -3.709 1.134 2.075 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -2.268 0.632 1.982 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 -4.583 0.388 -0.681 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 -3.734 0.957 -0.678 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -4.577 -0.099 -1.583 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 -5.388 -1.821 0.044 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 -5.322 -3.031 0.982 0.00 0.00 +0.371 C ATOM 28 F LIG 1 -6.269 -3.927 0.585 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -5.633 -2.693 2.253 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 -5.118 -2.263 -1.311 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -5.840 -2.880 -1.544 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 4 17 BRANCH 5 32 ATOM 32 C LIG 1 -0.576 1.107 -1.653 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -0.319 2.489 -1.303 0.00 0.00 -0.310 N ATOM 34 C LIG 1 0.759 3.235 -1.695 0.00 0.00 +0.166 A ATOM 35 C LIG 1 0.537 4.489 -1.147 0.00 0.00 +0.147 A ATOM 36 C LIG 1 1.516 5.466 -1.395 0.00 0.00 +0.147 A ATOM 37 N LIG 1 2.602 5.124 -2.125 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 2.679 3.864 -2.605 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -0.645 4.514 -0.434 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 1.807 2.848 -2.442 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -1.137 3.299 -0.563 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 1.432 6.766 -0.911 0.00 0.00 -0.341 N ATOM 43 H LIG 1 2.339 7.209 -0.850 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 0.804 6.860 -0.121 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10