REMARK Name = BDB040064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.238 -0.140 0.624 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.701 -1.417 0.319 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.321 -1.616 0.126 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.496 -0.499 0.232 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.984 -0.385 0.058 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.247 1.036 0.255 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.071 1.731 0.566 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.122 2.906 0.824 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.026 0.751 0.537 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.377 0.961 0.745 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.539 1.603 0.055 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.651 0.776 -0.208 0.00 0.00 +0.027 A ATOM 13 C LIG 1 4.953 1.271 -0.494 0.00 0.00 -0.036 A ATOM 14 C LIG 1 5.080 2.678 -0.514 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.009 3.521 -0.220 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.751 2.985 0.068 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.238 0.281 -0.850 0.00 0.00 +0.045 C ATOM 18 C LIG 1 5.983 -1.274 -0.830 0.00 0.00 +0.090 C ATOM 19 C LIG 1 5.623 -1.198 -2.333 0.00 0.00 +0.251 C ATOM 20 F LIG 1 6.077 -2.219 -3.095 0.00 0.00 -0.206 F ATOM 21 F LIG 1 4.299 -1.083 -2.602 0.00 0.00 -0.206 F ATOM 22 C LIG 1 6.434 0.122 -2.409 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 7.460 0.713 0.004 0.00 0.00 +0.244 C ATOM 24 F LIG 1 7.047 0.713 1.316 0.00 0.00 -0.236 F BRANCH 23 25 ATOM 25 C LIG 1 8.715 -0.093 -0.117 0.00 0.00 +0.168 A ATOM 26 N LIG 1 9.638 -0.261 0.891 0.00 0.00 -0.318 N ATOM 27 C LIG 1 9.587 0.236 2.245 0.00 0.00 +0.151 C ATOM 28 C LIG 1 10.637 -1.027 0.369 0.00 0.00 +0.224 A ATOM 29 N LIG 1 10.356 -1.325 -0.877 0.00 0.00 -0.138 NA ATOM 30 N LIG 1 9.164 -0.720 -1.194 0.00 0.00 -0.132 NA ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 31 ATOM 31 C LIG 1 -0.761 -2.973 -0.204 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -1.608 -4.001 0.076 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.384 -3.238 0.486 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -0.436 -3.094 -1.521 0.00 0.00 -0.166 F ENDBRANCH 3 31 BRANCH 1 35 ATOM 35 C LIG 1 -4.733 0.030 0.838 0.00 0.00 +0.120 C BRANCH 35 37 ATOM 36 C LIG 1 -6.941 -0.646 -0.063 0.00 0.00 +0.074 C ATOM 37 N LIG 1 -5.507 -0.375 -0.351 0.00 0.00 -0.293 NA ATOM 38 C LIG 1 -5.482 0.724 -1.357 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -6.596 1.813 -1.210 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -7.173 1.885 0.141 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 -8.188 2.929 0.249 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -7.687 0.569 0.581 0.00 0.00 +0.103 C BRANCH 36 44 ATOM 43 C LIG 1 -6.721 -3.182 -0.232 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -7.293 -2.019 0.591 0.00 0.00 +0.001 C ATOM 45 C LIG 1 -6.929 -2.220 2.064 0.00 0.00 +0.009 C ENDBRANCH 36 44 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 8