REMARK Name = BDB030901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.491 0.043 0.957 0.00 0.00 +0.063 A ATOM 2 C LIG 1 -2.522 -0.981 -0.019 0.00 0.00 +0.133 A ATOM 3 C LIG 1 -1.424 -1.103 -0.900 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -0.355 -0.209 -0.903 0.00 0.00 +0.011 A ATOM 5 C LIG 1 0.539 -0.610 -1.944 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.032 -1.771 -2.491 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -0.363 0.837 0.035 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -1.147 -2.058 -1.858 0.00 0.00 -0.358 N ATOM 9 H LIG 1 -1.711 -2.889 -2.010 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -1.417 0.941 0.956 0.00 0.00 +0.026 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.808 -0.016 -2.334 0.00 0.00 +0.090 A ATOM 12 C LIG 1 2.090 0.394 -3.617 0.00 0.00 +0.099 A ATOM 13 C LIG 1 3.349 0.924 -3.781 0.00 0.00 +0.129 A ATOM 14 N LIG 1 4.247 1.060 -2.785 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 3.878 0.640 -1.572 0.00 0.00 +0.216 A ATOM 16 N LIG 1 2.679 0.118 -1.310 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 1.147 0.297 -4.758 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -0.107 0.748 -4.479 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.003 -0.973 -5.226 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.552 1.030 -5.838 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 4.825 0.785 -0.573 0.00 0.00 -0.309 N ATOM 22 H LIG 1 5.502 1.454 -0.921 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 4.306 1.051 0.774 0.00 0.00 +0.087 C ATOM 24 C LIG 1 5.322 1.923 1.552 0.00 0.00 +0.103 C ATOM 25 N LIG 1 6.642 1.303 1.755 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 7.236 1.498 0.949 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 6.572 -0.155 1.916 0.00 0.00 +0.081 C ATOM 28 C LIG 1 5.233 -0.642 2.458 0.00 0.00 +0.017 C ATOM 29 C LIG 1 4.073 -0.271 1.529 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 -3.721 1.093 2.882 0.00 0.00 +0.404 C ATOM 31 N LIG 1 -3.521 0.145 1.919 0.00 0.00 -0.249 N ATOM 32 H LIG 1 -4.209 -0.609 1.967 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 -3.072 2.106 3.088 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 -5.146 1.638 4.659 0.00 0.00 +0.282 C ATOM 35 O LIG 1 -4.816 0.734 3.604 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 S LIG 1 -3.916 -2.090 -0.178 0.00 0.00 +0.003 S ATOM 37 O LIG 1 -4.645 -2.085 1.077 0.00 0.00 -0.169 OA ATOM 38 O LIG 1 -3.385 -3.332 -0.715 0.00 0.00 -0.169 OA BRANCH 36 39 ATOM 39 C LIG 1 -4.941 -1.334 -1.450 0.00 0.00 +0.130 C ATOM 40 C LIG 1 -5.446 0.047 -1.048 0.00 0.00 +0.032 C ATOM 41 C LIG 1 -6.115 -2.253 -1.779 0.00 0.00 +0.032 C ENDBRANCH 36 39 ENDBRANCH 2 36 TORSDOF 8