REMARK Name = BDB001257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.618 2.307 1.476 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.117 1.017 1.715 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.244 0.745 1.513 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -2.113 1.731 1.022 0.00 0.00 -0.007 A ATOM 5 C LIG 1 -1.609 3.011 0.776 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -0.261 3.296 1.010 0.00 0.00 +0.019 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 2.313 2.810 1.759 0.00 0.00 -0.086 S BRANCH 7 12 ATOM 8 C LIG 1 3.791 0.064 -2.643 0.00 0.00 +0.048 C ATOM 9 C LIG 1 3.916 0.351 -1.164 0.00 0.00 -0.005 A ATOM 10 C LIG 1 3.169 1.406 -0.567 0.00 0.00 -0.030 A ATOM 11 C LIG 1 2.272 2.268 -1.423 0.00 0.00 +0.045 C ATOM 12 C LIG 1 3.261 1.608 0.828 0.00 0.00 +0.016 A ATOM 13 C LIG 1 4.172 0.852 1.575 0.00 0.00 +0.019 A ATOM 14 C LIG 1 4.953 -0.134 0.977 0.00 0.00 +0.047 A ATOM 15 C LIG 1 4.811 -0.409 -0.381 0.00 0.00 +0.125 A BRANCH 15 16 ATOM 16 O LIG 1 5.551 -1.357 -1.042 0.00 0.00 -0.481 OA BRANCH 16 17 ATOM 17 C LIG 1 6.047 -2.464 -0.282 0.00 0.00 +0.349 C BRANCH 17 18 ATOM 18 C LIG 1 7.504 -2.261 0.108 0.00 0.00 +0.343 C ATOM 19 O LIG 1 8.130 -3.010 0.842 0.00 0.00 -0.247 OA BRANCH 18 20 ATOM 20 O LIG 1 8.064 -1.167 -0.466 0.00 0.00 -0.478 OA ATOM 21 H LIG 1 7.399 -0.695 -1.013 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 O LIG 1 0.952 0.051 2.225 0.00 0.00 -0.476 OA BRANCH 22 23 ATOM 23 C LIG 1 0.930 -1.163 1.458 0.00 0.00 +0.346 C BRANCH 23 24 ATOM 24 C LIG 1 2.050 -2.036 1.846 0.00 0.00 +0.104 C ATOM 25 N LIG 1 2.921 -2.753 2.127 0.00 0.00 -0.193 NA ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 4 26 ATOM 26 C LIG 1 -3.579 1.426 0.819 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 O LIG 1 -3.691 0.242 0.028 0.00 0.00 -0.487 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.953 -0.206 -0.247 0.00 0.00 +0.121 A ATOM 29 C LIG 1 -5.001 -1.350 -1.048 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -6.226 -1.920 -1.407 0.00 0.00 +0.016 A ATOM 31 C LIG 1 -7.428 -1.346 -0.974 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -7.374 -0.203 -0.163 0.00 0.00 +0.016 A ATOM 33 C LIG 1 -6.145 0.365 0.195 0.00 0.00 +0.046 A BRANCH 31 34 ATOM 34 C LIG 1 -8.754 -1.968 -1.340 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -9.761 -1.056 -1.438 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.728 -2.622 -2.534 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -9.166 -2.883 -0.420 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 13