REMARK Name = BDB040100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.388 -0.186 -0.380 0.00 0.00 -0.032 A ATOM 2 C LIG 1 4.721 0.501 0.814 0.00 0.00 +0.017 A ATOM 3 C LIG 1 3.741 1.115 1.617 0.00 0.00 +0.061 A ATOM 4 C LIG 1 2.419 1.018 1.194 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.173 1.550 1.822 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.118 1.115 0.916 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.642 0.396 -0.163 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.099 -0.122 -1.121 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.097 0.340 0.024 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.047 -0.268 -0.777 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.253 1.417 1.150 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.266 0.983 0.279 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -3.638 1.269 0.477 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -3.962 2.015 1.624 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.981 2.458 2.508 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.639 2.162 2.271 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -4.772 0.743 -0.551 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -4.430 0.819 -2.069 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -5.716 1.433 -2.354 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.861 1.773 -0.955 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.343 -0.586 -0.027 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.064 -0.295 1.102 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.158 -1.412 -0.965 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -7.518 -1.587 -0.922 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -8.459 -1.053 0.026 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.826 -2.432 -1.944 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -6.728 -2.787 -2.566 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -5.679 -2.160 -1.943 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 4.098 1.835 2.889 0.00 0.00 +0.418 C ATOM 30 F LIG 1 3.640 3.119 2.896 0.00 0.00 -0.166 F ATOM 31 F LIG 1 3.547 1.245 3.985 0.00 0.00 -0.166 F ATOM 32 F LIG 1 5.433 1.912 3.129 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.475 -0.839 -1.204 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 6.047 -1.973 -0.480 0.00 0.00 -0.312 NA ATOM 35 H LIG 1 5.291 -2.623 -0.261 0.00 0.00 +0.122 HD BRANCH 34 36 ATOM 36 C LIG 1 7.062 -2.685 -1.258 0.00 0.00 +0.081 C BRANCH 36 38 ATOM 37 C LIG 1 9.035 -1.489 -0.169 0.00 0.00 +0.005 C ATOM 38 C LIG 1 8.366 -1.908 -1.471 0.00 0.00 +0.012 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 9