REMARK Name = BDB012269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.675 1.724 -3.725 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 2.019 1.143 -2.701 0.00 0.00 +0.214 C ATOM 3 N LIG 1 1.163 0.405 -1.917 0.00 0.00 -0.312 N ATOM 4 H LIG 1 1.525 -0.018 -1.070 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.257 0.277 -2.220 0.00 0.00 +0.073 C ATOM 6 C LIG 1 -0.998 1.574 -1.849 0.00 0.00 +0.023 C ATOM 7 C LIG 1 -2.453 1.313 -1.480 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -2.567 0.407 -0.240 0.00 0.00 +0.077 C ATOM 9 C LIG 1 -1.419 -0.618 -0.148 0.00 0.00 +0.015 C ATOM 10 C LIG 1 -0.846 -0.962 -1.523 0.00 0.00 +0.023 C BRANCH 8 11 ATOM 11 C LIG 1 -3.897 -0.264 -0.222 0.00 0.00 +0.221 A ATOM 12 O LIG 1 -4.879 0.310 0.540 0.00 0.00 -0.420 OA ATOM 13 C LIG 1 -5.933 -0.543 0.325 0.00 0.00 +0.248 A ATOM 14 N LIG 1 -5.620 -1.534 -0.487 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 -4.301 -1.350 -0.846 0.00 0.00 -0.112 NA BRANCH 13 16 ATOM 16 C LIG 1 -7.189 -0.245 1.001 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -7.346 0.890 1.811 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -8.563 1.151 2.447 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -9.638 0.279 2.283 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.499 -0.852 1.483 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -8.283 -1.112 0.846 0.00 0.00 +0.013 A ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 2 22 ATOM 22 C LIG 1 3.448 1.169 -2.206 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 4.215 -0.076 -2.635 0.00 0.00 +0.086 C BRANCH 23 24 ATOM 24 S LIG 1 3.894 -1.533 -1.584 0.00 0.00 -0.087 S BRANCH 24 25 ATOM 25 C LIG 1 4.984 -1.245 -0.265 0.00 0.00 +0.170 A ATOM 26 N LIG 1 5.240 -2.376 0.446 0.00 0.00 -0.301 N ATOM 27 H LIG 1 4.816 -3.247 0.162 0.00 0.00 +0.171 HD ATOM 28 C LIG 1 6.073 -2.400 1.532 0.00 0.00 +0.260 A ATOM 29 O LIG 1 6.304 -3.425 2.161 0.00 0.00 -0.267 OA ATOM 30 C LIG 1 6.674 -1.105 1.897 0.00 0.00 +0.067 A ATOM 31 C LIG 1 6.342 0.005 1.109 0.00 0.00 +0.079 A ATOM 32 C LIG 1 6.896 1.246 1.432 0.00 0.00 +0.031 A ATOM 33 C LIG 1 7.764 1.369 2.520 0.00 0.00 +0.040 A ATOM 34 C LIG 1 8.077 0.248 3.285 0.00 0.00 +0.124 A ATOM 35 F LIG 1 8.911 0.374 4.325 0.00 0.00 -0.205 F ATOM 36 C LIG 1 7.540 -0.996 2.987 0.00 0.00 +0.053 A ATOM 37 N LIG 1 5.474 -0.085 0.007 0.00 0.00 -0.223 NA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 7