REMARK Name = BDB021859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.281 -0.144 0.900 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.999 1.006 0.555 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -3.231 1.121 1.163 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -3.287 0.723 2.087 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -1.546 1.856 -0.207 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.254 2.032 0.824 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -5.292 2.213 1.750 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -6.366 3.082 1.480 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -6.383 3.776 0.265 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -5.359 3.583 -0.655 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -5.398 4.239 -1.821 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.303 2.717 -0.390 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -7.458 3.290 2.498 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -8.660 3.596 1.938 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -7.676 2.191 3.272 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.173 4.304 3.360 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 2.664 -0.137 -0.670 0.00 0.00 -0.299 NA ATOM 18 C LIG 1 2.200 1.094 -0.034 0.00 0.00 +0.086 C ATOM 19 C LIG 1 1.063 0.772 0.943 0.00 0.00 +0.038 C ATOM 20 C LIG 1 0.102 -0.301 0.393 0.00 0.00 +0.080 C ATOM 21 C LIG 1 0.204 -0.407 -1.133 0.00 0.00 +0.038 C ATOM 22 C LIG 1 1.644 -0.721 -1.557 0.00 0.00 +0.086 C BRANCH 17 24 ATOM 23 C LIG 1 4.168 1.144 -2.241 0.00 0.00 +0.024 C ATOM 24 C LIG 1 3.994 -0.067 -1.311 0.00 0.00 +0.057 C BRANCH 24 25 ATOM 25 C LIG 1 5.111 -0.113 -0.240 0.00 0.00 +0.006 C ATOM 26 C LIG 1 5.038 -1.339 0.676 0.00 0.00 +0.005 C ATOM 27 C LIG 1 6.411 -1.387 1.335 0.00 0.00 +0.000 C ATOM 28 C LIG 1 7.377 -0.752 0.337 0.00 0.00 +0.000 C ATOM 29 C LIG 1 6.523 -0.242 -0.821 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 1 20 BRANCH 1 30 ATOM 30 C LIG 1 -1.887 -1.347 1.489 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 -2.244 -2.396 0.461 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -3.283 -2.176 -0.455 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -3.607 -3.146 -1.406 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.897 -4.343 -1.452 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.862 -4.574 -0.548 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.536 -3.606 0.404 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 7