REMARK Name = BDB040956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.152 -1.825 -0.027 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.834 -0.752 0.566 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.251 0.241 1.323 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.322 0.911 1.951 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.497 0.402 1.573 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.270 2.023 2.931 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.217 0.409 1.442 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.914 -0.946 1.205 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.194 -0.434 0.540 0.00 0.00 -0.217 N ATOM 10 C LIG 1 0.236 -1.942 0.214 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.878 -2.912 -0.210 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.563 1.598 0.558 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.308 1.623 -0.826 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.640 2.739 -1.597 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.228 3.841 -0.993 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.547 4.911 -1.732 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.492 3.848 0.370 0.00 0.00 +0.038 A ATOM 18 C LIG 1 1.162 2.732 1.142 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.163 -0.650 -0.481 0.00 0.00 +0.070 A ATOM 20 C LIG 1 -5.530 -0.829 -0.183 0.00 0.00 -0.025 A ATOM 21 C LIG 1 -6.073 -0.902 1.219 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -6.438 -0.950 -1.250 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -6.005 -0.902 -2.576 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.656 -0.719 -2.862 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -3.738 -0.585 -1.821 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 26 ATOM 26 N LIG 1 2.377 -0.883 1.087 0.00 0.00 -0.299 N ATOM 27 H LIG 1 2.914 -0.866 1.942 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 3.000 -0.534 -0.091 0.00 0.00 +0.245 C ATOM 29 O LIG 1 2.419 -0.366 -1.155 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 4.468 -0.326 -0.015 0.00 0.00 +0.037 A ATOM 31 C LIG 1 5.039 0.674 -0.812 0.00 0.00 +0.025 A ATOM 32 C LIG 1 6.422 0.915 -0.771 0.00 0.00 +0.056 A ATOM 33 C LIG 1 7.223 0.121 0.066 0.00 0.00 +0.012 A ATOM 34 C LIG 1 6.655 -0.887 0.849 0.00 0.00 +0.001 A ATOM 35 C LIG 1 5.279 -1.113 0.809 0.00 0.00 +0.013 A BRANCH 32 36 ATOM 36 C LIG 1 7.034 1.984 -1.642 0.00 0.00 +0.417 C ATOM 37 F LIG 1 6.252 3.094 -1.748 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.238 2.425 -1.180 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.256 1.555 -2.914 0.00 0.00 -0.166 F ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 8 26 BRANCH 1 41 ATOM 40 C LIG 1 -2.203 -4.015 0.446 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -1.798 -3.002 -0.617 0.00 0.00 +0.112 C ENDBRANCH 1 41 TORSDOF 6