REMARK Name = BDB036639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.032 -1.982 3.588 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.402 -2.885 3.777 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.727 1.086 1.152 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.373 0.391 0.096 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.159 -0.984 -0.059 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.312 -1.602 0.858 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.660 -0.961 1.897 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.914 -2.003 2.513 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.139 -3.182 1.920 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.997 -2.923 0.870 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.882 0.420 2.057 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 2.407 3.182 2.259 0.00 0.00 +0.277 C ATOM 13 O LIG 1 2.998 2.439 1.197 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 4.227 1.137 -0.760 0.00 0.00 -0.297 N ATOM 15 H LIG 1 4.094 2.135 -0.579 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.239 0.715 -1.553 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.818 1.589 -2.441 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.565 2.555 -2.606 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.811 1.057 -3.174 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.889 -0.190 -2.710 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.939 -0.461 -1.707 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.915 -1.226 -3.238 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.954 -1.780 -2.297 0.00 0.00 +0.010 C ATOM 24 C LIG 1 9.361 -0.823 -3.378 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -1.044 -0.735 3.905 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.268 0.371 4.426 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.112 -1.295 4.710 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.750 -0.318 2.328 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.772 1.006 1.874 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.264 1.306 0.600 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -2.787 0.298 -0.213 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -2.801 -1.022 0.265 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.289 -1.343 1.528 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -1.266 2.055 2.590 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -2.289 2.657 3.387 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -2.283 -2.613 2.042 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -2.696 -3.680 1.194 0.00 0.00 +0.277 C ENDBRANCH 33 36 BRANCH 31 38 ATOM 38 C LIG 1 -3.325 0.619 -1.592 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 N LIG 1 -4.740 0.253 -1.752 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 -5.147 0.309 -3.171 0.00 0.00 +0.160 C ATOM 41 C LIG 1 -6.578 -0.212 -3.415 0.00 0.00 +0.261 C ATOM 42 F LIG 1 -7.158 0.556 -4.378 0.00 0.00 -0.204 F ATOM 43 F LIG 1 -6.551 -1.478 -3.903 0.00 0.00 -0.204 F ATOM 44 C LIG 1 -7.445 -0.171 -2.165 0.00 0.00 +0.078 C ATOM 45 C LIG 1 -7.101 1.067 -1.346 0.00 0.00 +0.021 C ATOM 46 C LIG 1 -5.628 1.069 -0.903 0.00 0.00 +0.085 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11