REMARK Name = BDB048237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -4.891 -2.175 4.055 0.00 0.00 -0.267 OA ATOM 2 C LIG 1 -4.207 -1.613 3.223 0.00 0.00 +0.260 A ATOM 3 C LIG 1 -4.566 -1.394 1.824 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -5.686 -1.743 1.118 0.00 0.00 -0.029 A ATOM 5 C LIG 1 -6.896 -2.496 1.565 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -7.886 -2.163 0.438 0.00 0.00 +0.009 C ATOM 7 C LIG 1 -7.051 -1.931 -0.830 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -5.766 -1.414 -0.243 0.00 0.00 -0.020 A ATOM 9 C LIG 1 -4.702 -0.729 -0.850 0.00 0.00 +0.052 A ATOM 10 C LIG 1 -3.546 -0.354 -0.141 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -2.679 0.307 -1.072 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -3.331 0.329 -2.307 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -2.774 0.905 -3.453 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -1.503 1.480 -3.342 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -0.807 1.483 -2.129 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.395 0.890 -0.996 0.00 0.00 +0.020 A ATOM 17 N LIG 1 -4.540 -0.304 -2.145 0.00 0.00 -0.354 N ATOM 18 H LIG 1 -5.217 -0.440 -2.882 0.00 0.00 +0.166 HD ATOM 19 C LIG 1 -3.518 -0.707 1.218 0.00 0.00 +0.062 A ATOM 20 C LIG 1 -2.508 -0.478 2.250 0.00 0.00 +0.260 A ATOM 21 O LIG 1 -1.462 0.127 2.134 0.00 0.00 -0.267 OA ATOM 22 N LIG 1 -2.979 -1.058 3.389 0.00 0.00 -0.289 N ATOM 23 H LIG 1 -2.484 -1.040 4.266 0.00 0.00 +0.172 HD ENDROOT BRANCH 15 24 ATOM 24 C LIG 1 0.524 2.070 -2.011 0.00 0.00 +0.078 A ATOM 25 N LIG 1 1.443 1.578 -1.097 0.00 0.00 -0.242 NA ATOM 26 C LIG 1 2.566 2.265 -1.160 0.00 0.00 +0.096 A ATOM 27 S LIG 1 2.577 3.548 -2.304 0.00 0.00 -0.078 S ATOM 28 C LIG 1 0.971 3.147 -2.751 0.00 0.00 +0.075 A BRANCH 26 29 ATOM 29 C LIG 1 3.771 2.002 -0.309 0.00 0.00 +0.167 C BRANCH 29 30 ATOM 30 N LIG 1 3.789 0.606 0.086 0.00 0.00 -0.309 N ATOM 31 H LIG 1 2.894 0.124 0.055 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 4.733 -0.025 0.844 0.00 0.00 +0.216 C ATOM 33 O LIG 1 4.477 -1.131 1.316 0.00 0.00 -0.276 OA BRANCH 32 34 ATOM 34 C LIG 1 6.075 0.673 1.041 0.00 0.00 +0.075 C ATOM 35 C LIG 1 6.970 -0.011 2.087 0.00 0.00 +0.013 C ATOM 36 C LIG 1 8.379 0.093 1.526 0.00 0.00 +0.001 C ATOM 37 C LIG 1 8.164 -0.112 0.039 0.00 0.00 +0.001 C ATOM 38 C LIG 1 6.903 0.691 -0.257 0.00 0.00 +0.013 C ENDBRANCH 32 34 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 15 24 TORSDOF 4