REMARK Name = BDB035512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.203 -0.401 1.113 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.959 -0.688 1.837 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.123 -1.259 2.900 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.088 -0.153 1.066 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.437 -0.197 1.370 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.331 0.389 0.465 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.834 0.993 -0.716 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.457 1.027 -1.011 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.595 0.441 -0.089 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.105 0.316 -0.119 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.973 -0.675 0.967 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.619 -0.383 0.658 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.535 -0.737 1.482 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.824 -1.422 2.662 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.139 -1.736 3.004 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.194 -1.367 2.170 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -5.153 -0.216 -0.029 0.00 0.00 +0.058 C ATOM 18 C LIG 1 -6.617 -0.732 0.182 0.00 0.00 +0.035 C ATOM 19 C LIG 1 -6.293 -1.889 -0.787 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -5.210 -0.986 -1.406 0.00 0.00 +0.035 C BRANCH 17 23 ATOM 21 C LIG 1 -5.696 2.114 2.118 0.00 0.00 +0.151 C ATOM 22 N LIG 1 -5.351 2.309 0.737 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -5.112 1.353 -0.212 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -4.794 1.946 -1.344 0.00 0.00 -0.134 NA ATOM 25 N LIG 1 -4.840 3.304 -1.138 0.00 0.00 -0.138 NA ATOM 26 C LIG 1 -5.173 3.506 0.115 0.00 0.00 +0.224 A ENDBRANCH 17 23 BRANCH 19 27 ATOM 27 S LIG 1 -7.700 -2.590 -1.815 0.00 0.00 -0.043 S ATOM 28 O LIG 1 -9.024 -2.667 -0.818 0.00 0.00 -0.162 OA ATOM 29 C LIG 1 -7.936 -1.185 -2.921 0.00 0.00 +0.107 C ENDBRANCH 19 27 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 1.933 1.667 -2.268 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.090 2.702 -2.000 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.217 0.793 -3.028 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.901 2.169 -3.079 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.821 0.367 0.731 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 6.489 -0.510 -0.230 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 6.150 -1.462 -0.087 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 7.959 -0.390 -0.189 0.00 0.00 +0.017 C ATOM 38 C LIG 1 8.509 -1.230 -1.380 0.00 0.00 +0.022 C ATOM 39 C LIG 1 8.411 0.028 -2.267 0.00 0.00 +0.004 C ATOM 40 C LIG 1 8.405 0.873 -0.977 0.00 0.00 +0.022 C ATOM 41 C LIG 1 8.594 -0.687 1.153 0.00 0.00 +0.027 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8