REMARK Name = BDB030445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.090 -0.267 -2.551 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.524 -1.594 -2.266 0.00 0.00 +0.256 A ATOM 3 O LIG 1 -0.020 -2.606 -2.748 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -1.649 -1.592 -1.443 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -2.238 -2.894 -1.137 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -2.280 -0.420 -0.977 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -1.844 0.767 -1.477 0.00 0.00 +0.077 A ATOM 8 C LIG 1 -0.596 0.835 -2.216 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.588 2.041 -1.160 0.00 0.00 +0.270 C ATOM 10 N LIG 1 -2.501 2.994 -2.159 0.00 0.00 -0.191 N ATOM 11 H LIG 1 -2.323 2.680 -3.107 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -3.258 2.166 -0.140 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -3.498 4.001 -2.075 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 -2.908 5.175 -1.525 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -3.354 -0.512 -0.083 0.00 0.00 -0.298 N ATOM 16 H LIG 1 -3.881 0.374 -0.029 0.00 0.00 +0.154 HD BRANCH 15 17 ATOM 17 C LIG 1 -3.195 -0.912 1.284 0.00 0.00 +0.068 A ATOM 18 C LIG 1 -4.339 -1.007 2.094 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -5.543 -0.714 1.578 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -4.267 -1.395 3.430 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -3.025 -1.695 3.982 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -2.891 -2.273 5.972 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -1.870 -1.607 3.205 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -1.956 -1.218 1.863 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 25 ATOM 25 C LIG 1 1.465 -0.245 -3.167 0.00 0.00 +0.078 C BRANCH 25 29 ATOM 26 C LIG 1 3.818 -0.602 -0.210 0.00 0.00 +0.175 A ATOM 27 C LIG 1 2.897 -0.927 -1.200 0.00 0.00 +0.168 A ATOM 28 F LIG 1 2.350 -2.150 -1.220 0.00 0.00 -0.202 F ATOM 29 C LIG 1 2.537 0.037 -2.140 0.00 0.00 -0.003 A ATOM 30 C LIG 1 3.153 1.291 -2.053 0.00 0.00 +0.026 A ATOM 31 C LIG 1 4.068 1.522 -1.031 0.00 0.00 +0.113 A ATOM 32 N LIG 1 4.402 0.610 -0.091 0.00 0.00 -0.236 NA BRANCH 26 33 ATOM 33 N LIG 1 4.100 -1.520 0.840 0.00 0.00 -0.187 N ATOM 34 H LIG 1 3.846 -2.471 0.567 0.00 0.00 +0.176 HD BRANCH 33 35 ATOM 35 S LIG 1 3.253 -1.181 2.248 0.00 0.00 +0.110 S ATOM 36 O LIG 1 1.930 -0.721 1.897 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 3.452 -2.301 3.135 0.00 0.00 -0.138 OA BRANCH 35 39 ATOM 38 C LIG 1 5.489 -0.144 3.284 0.00 0.00 +0.129 C ATOM 39 N LIG 1 4.127 0.128 2.818 0.00 0.00 -0.180 NA ATOM 40 H LIG 1 4.083 0.875 2.121 0.00 0.00 +0.149 HD ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 9