REMARK Name = BDB064626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.657 -2.212 0.973 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.509 -0.843 1.083 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.364 -0.307 1.202 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.276 -2.966 0.714 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.208 -1.371 -0.358 0.00 0.00 +0.238 C ATOM 6 N LIG 1 -3.203 -1.881 0.957 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.055 -2.692 1.387 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.446 -4.109 1.014 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -3.913 -4.126 1.454 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -4.398 -2.661 1.303 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -2.371 -1.717 -1.190 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 O LIG 1 -3.985 -4.521 2.824 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -3.716 -5.456 2.874 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.266 -0.261 -0.631 0.00 0.00 +0.174 C BRANCH 14 17 ATOM 15 C LIG 1 -3.800 2.262 2.175 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -4.467 1.161 1.397 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -3.866 0.891 0.191 0.00 0.00 -0.303 N ATOM 18 H LIG 1 -2.925 1.268 0.043 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -5.448 0.559 1.820 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -4.445 0.131 -2.130 0.00 0.00 +0.035 C ATOM 21 C LIG 1 -3.211 0.803 -2.756 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -5.642 1.093 -2.267 0.00 0.00 +0.024 C BRANCH 20 23 ATOM 23 S LIG 1 -4.872 -1.355 -3.148 0.00 0.00 -0.170 S ATOM 24 H LIG 1 -3.680 -1.966 -3.017 0.00 0.00 +0.102 HD ENDBRANCH 20 23 ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 25 ATOM 25 C LIG 1 0.604 -0.150 0.443 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 C LIG 1 0.001 1.124 -0.187 0.00 0.00 +0.231 C ATOM 27 O LIG 1 -1.147 1.512 0.049 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 0.798 1.824 -1.042 0.00 0.00 -0.328 N ATOM 29 H LIG 1 0.426 2.650 -1.491 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 1.732 1.521 -1.295 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 1.703 0.164 1.467 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 3.033 0.518 0.844 0.00 0.00 -0.045 A ATOM 33 C LIG 1 3.769 -0.450 0.151 0.00 0.00 +0.004 A ATOM 34 C LIG 1 4.989 -0.119 -0.448 0.00 0.00 +0.009 A ATOM 35 C LIG 1 5.508 1.182 -0.366 0.00 0.00 -0.018 A ATOM 36 C LIG 1 4.766 2.142 0.341 0.00 0.00 +0.009 A ATOM 37 C LIG 1 3.546 1.815 0.942 0.00 0.00 +0.004 A BRANCH 35 38 ATOM 38 C LIG 1 6.792 1.529 -0.999 0.00 0.00 -0.018 A ATOM 39 C LIG 1 7.816 2.151 -0.265 0.00 0.00 +0.008 A ATOM 40 C LIG 1 9.035 2.482 -0.864 0.00 0.00 +0.001 A ATOM 41 C LIG 1 9.251 2.196 -2.210 0.00 0.00 +0.000 A ATOM 42 C LIG 1 8.250 1.579 -2.955 0.00 0.00 +0.001 A ATOM 43 C LIG 1 7.032 1.248 -2.354 0.00 0.00 +0.008 A ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 2 25 TORSDOF 11