REMARK Name = BDB036021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.509 -0.797 0.871 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.667 -2.118 0.390 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.588 -2.841 -0.157 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.350 -2.205 -0.202 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.039 -2.703 -0.719 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.869 -1.591 -0.479 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.202 -0.503 0.094 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.595 0.605 0.411 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.199 -0.907 0.272 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.248 -0.183 0.806 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.253 -1.664 -0.802 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.148 -0.640 -0.451 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.529 -0.667 -0.764 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.988 -1.815 -1.437 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -4.128 -2.853 -1.789 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.772 -2.775 -1.476 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.537 0.538 -0.340 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -4.935 1.977 -0.376 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -5.915 2.381 -1.483 0.00 0.00 +0.117 C ATOM 20 C LIG 1 -6.547 0.984 -1.445 0.00 0.00 +0.050 C BRANCH 17 21 ATOM 21 C LIG 1 -6.262 0.169 1.042 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -7.130 0.906 1.812 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -7.661 2.223 1.596 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -7.455 0.116 2.875 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -6.850 -1.040 2.771 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -6.105 -1.009 1.621 0.00 0.00 -0.134 NA ENDBRANCH 17 21 BRANCH 19 27 ATOM 27 O LIG 1 -6.798 3.475 -1.172 0.00 0.00 -0.392 OA ATOM 28 H LIG 1 -7.276 3.653 -2.001 0.00 0.00 +0.210 HD ENDBRANCH 19 27 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 2.756 -4.244 -0.673 0.00 0.00 +0.418 C ATOM 30 F LIG 1 4.032 -4.710 -0.593 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.395 -4.358 -1.981 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.984 -5.139 0.003 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.690 -0.040 1.448 0.00 0.00 +0.119 C BRANCH 33 37 ATOM 34 C LIG 1 8.146 0.705 1.475 0.00 0.00 +0.009 C ATOM 35 C LIG 1 7.463 1.973 0.954 0.00 0.00 +0.000 C ATOM 36 C LIG 1 5.977 2.038 1.341 0.00 0.00 +0.088 C ATOM 37 N LIG 1 5.085 1.113 0.631 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 5.553 0.737 -0.708 0.00 0.00 +0.085 C ATOM 39 C LIG 1 6.383 1.838 -1.362 0.00 0.00 +0.016 C ATOM 40 C LIG 1 7.654 2.132 -0.564 0.00 0.00 +0.006 C ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 7