REMARK Name = BDB035300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.365 -1.263 0.684 0.00 0.00 +0.142 A ATOM 2 N LIG 1 -1.730 -2.127 -0.288 0.00 0.00 -0.234 NA ATOM 3 C LIG 1 -3.034 -2.397 -0.534 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.036 -1.786 0.208 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.701 -0.883 1.218 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.343 -0.635 1.454 0.00 0.00 +0.055 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 4.524 -0.803 0.307 0.00 0.00 +0.033 A ATOM 8 N LIG 1 3.439 -1.173 -0.464 0.00 0.00 -0.351 N ATOM 9 H LIG 1 3.465 -1.490 -1.426 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 2.293 -1.035 0.270 0.00 0.00 +0.131 A ATOM 11 C LIG 1 2.648 -0.581 1.502 0.00 0.00 +0.096 A ATOM 12 N LIG 1 1.723 -0.331 2.505 0.00 0.00 -0.235 NA ATOM 13 C LIG 1 0.498 -0.576 2.138 0.00 0.00 +0.209 A ATOM 14 N LIG 1 0.031 -1.029 0.903 0.00 0.00 -0.250 N ATOM 15 C LIG 1 0.943 -1.286 -0.133 0.00 0.00 +0.284 A ATOM 16 O LIG 1 0.703 -1.631 -1.285 0.00 0.00 -0.265 OA ATOM 17 C LIG 1 4.039 -0.431 1.555 0.00 0.00 +0.052 A BRANCH 7 18 ATOM 18 C LIG 1 5.921 -0.852 -0.221 0.00 0.00 +0.137 C BRANCH 18 24 ATOM 19 C LIG 1 6.387 2.826 -3.086 0.00 0.00 +0.039 C ATOM 20 C LIG 1 6.962 1.727 -2.203 0.00 0.00 +0.129 C ATOM 21 O LIG 1 8.310 2.102 -1.870 0.00 0.00 -0.374 OA ATOM 22 C LIG 1 8.741 1.598 -0.599 0.00 0.00 +0.175 C ATOM 23 C LIG 1 8.060 0.274 -0.229 0.00 0.00 +0.113 C ATOM 24 N LIG 1 6.601 0.435 -0.060 0.00 0.00 -0.292 NA ATOM 25 C LIG 1 6.082 1.493 -0.955 0.00 0.00 +0.116 C ENDBRANCH 18 24 ENDBRANCH 7 18 ENDBRANCH 1 14 BRANCH 5 26 ATOM 26 C LIG 1 -4.752 -0.212 2.002 0.00 0.00 -0.005 A ATOM 27 C LIG 1 -5.002 1.175 1.925 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -6.023 1.778 2.670 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -6.808 0.991 3.498 0.00 0.00 +0.124 A ATOM 30 F LIG 1 -7.789 1.558 4.210 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -6.593 -0.378 3.597 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -5.572 -0.977 2.854 0.00 0.00 +0.012 A BRANCH 27 33 ATOM 33 C LIG 1 -4.194 2.051 1.054 0.00 0.00 +0.247 C ATOM 34 N LIG 1 -4.793 2.467 -0.106 0.00 0.00 -0.292 N ATOM 35 C LIG 1 -5.864 1.859 -0.881 0.00 0.00 +0.146 C ATOM 36 C LIG 1 -5.431 2.776 -2.039 0.00 0.00 +0.200 C ATOM 37 F LIG 1 -5.343 2.192 -3.257 0.00 0.00 -0.242 F ATOM 38 C LIG 1 -4.109 2.990 -1.283 0.00 0.00 +0.146 C ATOM 39 O LIG 1 -3.068 2.379 1.410 0.00 0.00 -0.270 OA ENDBRANCH 27 33 ENDBRANCH 5 26 BRANCH 3 40 ATOM 40 C LIG 1 -3.373 -3.360 -1.646 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -4.040 -4.680 -1.333 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.608 -4.657 -1.777 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 6