REMARK Name = BDB058372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.736 -1.083 -0.759 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.433 -2.146 -1.192 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.967 -3.015 -0.955 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 0.783 -0.959 -0.951 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.372 0.123 -0.933 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.873 -2.229 -1.433 0.00 0.00 +0.169 C BRANCH 6 9 ATOM 7 N LIG 1 3.941 -0.600 0.092 0.00 0.00 -0.301 N ATOM 8 H LIG 1 3.344 0.079 -0.390 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.608 -1.922 -0.115 0.00 0.00 +0.235 C ATOM 10 O LIG 1 3.780 -2.788 0.746 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.512 -0.155 1.362 0.00 0.00 +0.182 C BRANCH 11 12 ATOM 12 C LIG 1 3.908 1.207 1.735 0.00 0.00 +0.327 C ATOM 13 O LIG 1 3.496 2.026 0.925 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C LIG 1 3.434 2.664 3.514 0.00 0.00 +0.280 C ATOM 15 O LIG 1 3.953 1.400 3.087 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 6.044 -0.007 1.291 0.00 0.00 +0.045 C BRANCH 16 17 ATOM 17 C LIG 1 6.798 -1.307 0.998 0.00 0.00 +0.123 C BRANCH 17 18 ATOM 18 C LIG 1 6.962 -1.560 -0.482 0.00 0.00 +0.305 C ATOM 19 O LIG 1 6.329 -2.386 -1.129 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 7.893 -0.760 -1.051 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 8.343 -0.153 -0.426 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 22 ATOM 22 C LIG 1 3.373 -1.438 -2.642 0.00 0.00 +0.152 C BRANCH 22 23 ATOM 23 C LIG 1 3.035 -2.179 -3.904 0.00 0.00 +0.307 C ATOM 24 O LIG 1 1.910 -2.433 -4.316 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 4.123 -2.569 -4.593 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 3.776 -3.080 -5.352 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -1.188 0.135 -0.098 0.00 0.00 -0.299 N ATOM 28 H LIG 1 -0.797 1.011 -0.432 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -1.843 0.111 1.107 0.00 0.00 +0.261 C ATOM 30 O LIG 1 -2.162 -0.932 1.668 0.00 0.00 -0.269 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.153 1.407 1.670 0.00 0.00 +0.103 A ATOM 32 N LIG 1 -2.941 1.518 2.795 0.00 0.00 -0.351 N ATOM 33 H LIG 1 -3.341 0.719 3.271 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -3.141 2.835 3.135 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -2.430 3.605 2.216 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -2.445 5.009 2.346 0.00 0.00 +0.025 A ATOM 37 C LIG 1 -3.184 5.581 3.388 0.00 0.00 +0.019 A ATOM 38 C LIG 1 -3.895 4.792 4.289 0.00 0.00 +0.017 A ATOM 39 BR LIG 1 -3.225 7.469 3.568 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 -3.884 3.396 4.181 0.00 0.00 +0.027 A ATOM 41 C LIG 1 -1.822 2.702 1.298 0.00 0.00 +0.041 A ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 42 ATOM 42 C LIG 1 -1.399 -1.281 -2.131 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -2.875 -1.596 -2.043 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -3.828 -0.569 -2.148 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -5.205 -0.843 -2.077 0.00 0.00 -0.018 A ATOM 46 C LIG 1 -5.638 -2.176 -1.895 0.00 0.00 -0.018 A ATOM 47 C LIG 1 -7.018 -2.448 -1.848 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -7.955 -1.418 -1.975 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -7.526 -0.103 -2.138 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -4.679 -3.197 -1.768 0.00 0.00 +0.009 A ATOM 51 C LIG 1 -6.160 0.183 -2.188 0.00 0.00 +0.008 A ATOM 52 C LIG 1 -3.311 -2.910 -1.836 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17