REMARK Name = BDB064627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.347 0.644 2.308 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.119 -0.330 1.368 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.913 -0.764 0.910 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.569 1.239 2.870 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.151 1.116 0.660 0.00 0.00 +0.238 C ATOM 6 N LIG 1 -2.763 0.300 1.704 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.823 0.807 2.721 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.121 -0.026 3.967 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.667 -1.336 3.408 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.480 -0.866 2.203 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -2.599 2.206 0.475 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 O LIG 1 -3.453 -1.996 4.382 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -3.777 -2.828 3.996 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.291 0.645 -0.279 0.00 0.00 +0.174 C BRANCH 14 15 ATOM 15 N LIG 1 -5.201 1.794 -0.379 0.00 0.00 -0.303 N ATOM 16 H LIG 1 -4.803 2.641 -0.770 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -6.231 1.947 0.519 0.00 0.00 +0.211 C ATOM 18 O LIG 1 -6.539 1.090 1.342 0.00 0.00 -0.276 OA ATOM 19 C LIG 1 -6.951 3.263 0.417 0.00 0.00 +0.109 C ENDBRANCH 14 15 BRANCH 14 20 ATOM 20 C LIG 1 -3.773 0.153 -1.668 0.00 0.00 +0.038 C ATOM 21 C LIG 1 -2.889 1.196 -2.384 0.00 0.00 +0.025 C ATOM 22 C LIG 1 -2.964 -1.146 -1.529 0.00 0.00 +0.025 C BRANCH 20 24 ATOM 23 C LIG 1 -6.256 -1.261 -1.897 0.00 0.00 +0.085 C ATOM 24 S LIG 1 -5.179 -0.174 -2.868 0.00 0.00 -0.156 S ENDBRANCH 20 24 ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 25 ATOM 25 C LIG 1 1.209 -0.657 0.861 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 C LIG 1 1.089 -2.062 0.245 0.00 0.00 +0.231 C ATOM 27 O LIG 1 0.008 -2.566 -0.063 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 2.251 -2.746 0.046 0.00 0.00 -0.328 N ATOM 29 H LIG 1 2.199 -3.646 -0.414 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 3.162 -2.312 0.137 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 1.671 0.376 -0.179 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 3.142 0.287 -0.511 0.00 0.00 -0.045 A ATOM 33 C LIG 1 4.104 0.645 0.440 0.00 0.00 +0.004 A ATOM 34 C LIG 1 5.466 0.540 0.144 0.00 0.00 +0.009 A ATOM 35 C LIG 1 5.905 0.081 -1.108 0.00 0.00 -0.018 A ATOM 36 C LIG 1 4.931 -0.265 -2.057 0.00 0.00 +0.009 A ATOM 37 C LIG 1 3.567 -0.161 -1.767 0.00 0.00 +0.004 A BRANCH 35 38 ATOM 38 C LIG 1 7.340 -0.027 -1.418 0.00 0.00 -0.018 A ATOM 39 C LIG 1 8.205 1.065 -1.232 0.00 0.00 +0.008 A ATOM 40 C LIG 1 9.568 0.964 -1.525 0.00 0.00 +0.001 A ATOM 41 C LIG 1 10.090 -0.232 -2.010 0.00 0.00 +0.000 A ATOM 42 C LIG 1 9.251 -1.326 -2.203 0.00 0.00 +0.001 A ATOM 43 C LIG 1 7.888 -1.224 -1.909 0.00 0.00 +0.008 A ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 2 25 TORSDOF 11