REMARK Name = BDB040346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.045 1.243 -0.704 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.286 1.109 -0.663 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.831 -0.068 -0.315 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.022 -1.169 -0.026 0.00 0.00 +0.048 A ATOM 5 C LIG 1 1.385 -1.098 -0.083 0.00 0.00 -0.030 A ATOM 6 C LIG 1 1.887 0.164 -0.434 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.238 -0.173 -0.248 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -3.130 0.862 -0.525 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -2.968 2.014 -0.883 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -4.478 0.318 -0.311 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.699 0.951 -0.457 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -6.848 0.206 -0.191 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -6.751 -1.139 0.210 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -5.501 -1.771 0.357 0.00 0.00 +0.060 A ATOM 15 C LIG 1 -4.366 -1.010 0.085 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -2.922 -1.390 0.148 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -5.385 -3.211 0.779 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -4.621 -3.360 1.896 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -6.578 -3.802 1.056 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -4.795 -3.979 -0.177 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 5 21 ATOM 21 C LIG 1 2.304 -2.415 0.208 0.00 0.00 +0.049 C ATOM 22 C LIG 1 1.966 -3.645 -0.682 0.00 0.00 +0.174 C ATOM 23 O LIG 1 1.294 -4.307 0.415 0.00 0.00 -0.378 OA ATOM 24 C LIG 1 1.858 -3.361 1.358 0.00 0.00 +0.174 C BRANCH 21 25 ATOM 25 C LIG 1 3.820 -2.147 0.219 0.00 0.00 +0.092 C BRANCH 25 26 ATOM 26 C LIG 1 4.281 -1.333 1.380 0.00 0.00 +0.134 A ATOM 27 N LIG 1 5.522 -0.756 1.484 0.00 0.00 -0.320 N ATOM 28 C LIG 1 6.596 -0.814 0.529 0.00 0.00 +0.151 C ATOM 29 C LIG 1 5.547 -0.120 2.686 0.00 0.00 +0.224 A ATOM 30 N LIG 1 4.401 -0.301 3.298 0.00 0.00 -0.138 NA ATOM 31 N LIG 1 3.605 -1.063 2.478 0.00 0.00 -0.135 NA ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 5 21 BRANCH 1 32 ATOM 32 N LIG 1 1.649 2.458 -1.061 0.00 0.00 -0.326 N ATOM 33 H LIG 1 2.324 2.696 -0.338 0.00 0.00 +0.148 HD BRANCH 32 34 ATOM 34 C LIG 1 0.816 3.624 -1.401 0.00 0.00 +0.068 C ATOM 35 C LIG 1 -0.007 3.397 -2.670 0.00 0.00 +0.028 C BRANCH 34 37 ATOM 36 C LIG 1 -0.602 5.518 -0.435 0.00 0.00 +0.005 C ATOM 37 C LIG 1 0.018 4.148 -0.195 0.00 0.00 +0.018 C ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 8