REMARK Name = BDB033227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.440 0.343 0.213 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.526 -0.794 0.416 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.072 -0.378 0.208 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.332 0.641 1.287 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.262 0.101 2.398 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.378 0.492 1.562 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.565 1.496 0.910 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.865 1.425 1.835 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.909 1.614 0.735 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.636 0.796 2.145 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.458 -0.213 2.640 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.605 0.202 3.288 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.967 1.492 3.426 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -5.141 2.379 2.861 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -3.999 2.097 2.216 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.202 -1.557 2.610 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.967 -2.156 1.391 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -4.762 -2.026 0.242 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -4.450 -2.756 -0.914 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -3.338 -3.588 -0.922 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -3.036 -4.274 -2.030 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -2.550 -3.740 0.211 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -2.876 -3.038 1.372 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.034 -1.278 0.234 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.156 -0.141 -0.572 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -6.937 -1.746 0.922 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.484 0.481 -0.762 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.469 -0.468 -1.446 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.067 1.062 0.525 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -5.004 0.545 -1.206 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -4.959 0.482 -2.737 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -5.031 -0.799 -3.172 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -6.007 1.143 -3.286 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 3.782 0.030 0.737 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 7.583 0.186 -1.041 0.00 0.00 +0.103 C ATOM 36 C LIG 1 7.285 1.075 0.178 0.00 0.00 +0.180 C ATOM 37 O LIG 1 6.115 0.621 0.854 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 4.918 0.862 0.090 0.00 0.00 +0.132 C ATOM 39 C LIG 1 5.111 0.529 -1.404 0.00 0.00 +0.034 C ATOM 40 C LIG 1 6.294 -0.410 -1.623 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 8.278 1.006 -2.069 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 7.647 1.432 -2.752 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 9.557 0.308 -2.892 0.00 0.00 +0.095 S ATOM 44 O LIG 1 9.924 1.221 -3.945 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 9.225 -1.073 -3.137 0.00 0.00 -0.141 OA BRANCH 43 47 ATOM 46 C LIG 1 11.138 1.637 -1.179 0.00 0.00 +0.129 C ATOM 47 N LIG 1 10.711 0.343 -1.697 0.00 0.00 -0.183 NA ATOM 48 H LIG 1 10.621 -0.421 -1.030 0.00 0.00 +0.149 HD ENDBRANCH 43 47 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 12