REMARK Name = BDB040259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.357 0.258 -0.913 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.647 1.216 -1.088 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.695 2.204 -1.796 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.758 0.837 -0.204 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.974 1.471 -0.026 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.883 0.924 0.894 0.00 0.00 -0.029 A ATOM 7 C LIG 1 -3.525 -0.257 1.591 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -2.284 -0.897 1.394 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.406 -0.319 0.482 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.035 -0.748 0.068 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.843 -0.855 -1.846 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.545 -0.793 -1.280 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.623 0.232 -1.559 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.011 1.213 -2.472 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.275 1.183 -3.064 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.177 0.169 -2.748 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.883 -2.009 -1.433 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.368 -3.471 -1.370 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.531 -3.941 -2.100 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.793 -2.587 -2.546 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.713 -1.620 -0.200 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.518 -0.573 -0.558 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 5.399 1.190 1.161 0.00 0.00 +0.151 C ATOM 24 N LIG 1 4.728 -0.026 1.535 0.00 0.00 -0.318 N ATOM 25 C LIG 1 4.857 -1.272 0.975 0.00 0.00 +0.168 A ATOM 26 N LIG 1 4.041 -2.097 1.606 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 3.366 -1.387 2.566 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 3.794 -0.148 2.518 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -1.911 -2.138 2.161 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.017 -1.879 3.151 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.974 -2.742 2.760 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.338 -3.088 1.372 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.252 1.548 1.134 0.00 0.00 +0.084 C BRANCH 33 34 ATOM 34 C LIG 1 -6.249 0.984 0.106 0.00 0.00 +0.010 C ATOM 35 C LIG 1 -6.267 1.502 -1.360 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -7.502 2.350 -1.011 0.00 0.00 +0.001 C ATOM 37 C LIG 1 -7.728 1.447 0.212 0.00 0.00 +0.005 C ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 N LIG 1 -5.184 3.010 1.126 0.00 0.00 -0.323 NA ATOM 39 H LIG 1 -6.082 3.393 1.417 0.00 0.00 +0.119 HD ATOM 40 H LIG 1 -4.510 3.314 1.828 0.00 0.00 +0.119 HD ENDBRANCH 33 38 ENDBRANCH 6 33 TORSDOF 8