REMARK Name = BDB040108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.001 -0.468 0.511 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.163 -1.238 0.549 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.347 -2.433 0.430 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.278 -0.298 0.750 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.632 -0.559 0.850 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.503 0.528 1.030 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.977 1.840 1.119 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.596 2.090 1.024 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.762 0.991 0.830 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.723 0.943 0.679 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.719 -2.811 0.208 0.00 0.00 +0.121 A ATOM 12 N LIG 1 2.482 -2.316 0.352 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 2.307 -0.983 0.359 0.00 0.00 +0.130 A ATOM 14 C LIG 1 3.396 -0.114 0.217 0.00 0.00 +0.048 A ATOM 15 C LIG 1 4.709 -0.597 0.072 0.00 0.00 -0.034 A ATOM 16 C LIG 1 4.833 -1.994 0.074 0.00 0.00 +0.047 A BRANCH 15 17 ATOM 17 C LIG 1 6.013 0.374 -0.114 0.00 0.00 +0.014 C ATOM 18 C LIG 1 7.206 0.056 0.870 0.00 0.00 +0.087 C ATOM 19 C LIG 1 6.618 1.107 1.838 0.00 0.00 +0.251 C ATOM 20 F LIG 1 5.748 0.637 2.763 0.00 0.00 -0.206 F ATOM 21 F LIG 1 7.512 1.869 2.501 0.00 0.00 -0.206 F ATOM 22 C LIG 1 5.963 1.774 0.609 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 6.325 0.411 -1.626 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 7.476 1.261 -2.038 0.00 0.00 +0.134 A ATOM 25 N LIG 1 7.389 2.487 -2.647 0.00 0.00 -0.320 N ATOM 26 C LIG 1 6.200 3.223 -2.991 0.00 0.00 +0.151 C ATOM 27 C LIG 1 8.669 2.898 -2.853 0.00 0.00 +0.224 A ATOM 28 N LIG 1 9.500 1.988 -2.405 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 8.751 0.953 -1.905 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 15 17 BRANCH 11 30 ATOM 30 N LIG 1 3.838 -4.202 0.248 0.00 0.00 -0.329 N ATOM 31 H LIG 1 2.882 -4.508 0.451 0.00 0.00 +0.147 HD BRANCH 30 33 ATOM 32 C LIG 1 4.796 -6.207 -0.746 0.00 0.00 +0.024 C ATOM 33 C LIG 1 4.286 -4.792 -1.012 0.00 0.00 +0.099 C ENDBRANCH 30 33 ENDBRANCH 11 30 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 -1.031 3.477 1.146 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -1.971 4.442 1.324 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -0.319 3.842 0.044 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -0.169 3.586 2.190 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 -5.001 0.298 1.157 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 N LIG 1 -5.593 -0.412 0.016 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 -7.051 -0.705 0.165 0.00 0.00 +0.074 C ATOM 41 C LIG 1 -7.942 0.574 0.060 0.00 0.00 +0.103 C ATOM 42 N LIG 1 -7.722 1.321 -1.192 0.00 0.00 -0.303 NA ATOM 43 C LIG 1 -8.507 2.551 -1.212 0.00 0.00 +0.105 C ATOM 44 C LIG 1 -6.292 1.600 -1.391 0.00 0.00 +0.099 C ATOM 45 C LIG 1 -5.422 0.327 -1.261 0.00 0.00 +0.100 C BRANCH 40 46 ATOM 46 C LIG 1 -7.489 -1.626 1.350 0.00 0.00 +0.001 C ATOM 47 C LIG 1 -7.758 -0.935 2.692 0.00 0.00 +0.009 C ATOM 48 C LIG 1 -6.551 -2.825 1.538 0.00 0.00 +0.009 C ENDBRANCH 40 46 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 10