REMARK Name = BDB043956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.165 -0.596 -0.143 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.452 0.298 -0.063 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.371 0.323 -1.075 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.333 -0.016 0.669 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.261 0.178 1.883 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.693 0.842 0.524 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.865 0.538 -0.434 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.064 -0.963 -0.767 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.015 -1.097 -1.975 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.627 -2.490 -2.054 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.489 -2.795 -0.830 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.052 -2.034 0.422 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.547 -1.788 0.444 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.500 2.357 0.883 0.00 0.00 +0.165 C BRANCH 14 15 ATOM 15 O LIG 1 -2.696 2.479 2.070 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.121 1.688 2.139 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.808 3.147 1.106 0.00 0.00 +0.169 C BRANCH 17 18 ATOM 18 O LIG 1 -5.458 3.380 -0.151 0.00 0.00 -0.387 OA ATOM 19 H LIG 1 -6.154 4.042 0.036 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.564 4.512 1.777 0.00 0.00 +0.215 C BRANCH 20 23 ATOM 21 N LIG 1 -5.869 7.136 3.281 0.00 0.00 +0.068 NA ATOM 22 N LIG 1 -5.863 6.223 2.600 0.00 0.00 -0.167 NA ATOM 23 N LIG 1 -5.858 5.224 1.855 0.00 0.00 -0.107 NA ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.994 -0.700 0.744 0.00 0.00 -0.302 N ATOM 25 H LIG 1 0.829 -0.503 1.728 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.272 -0.829 0.254 0.00 0.00 +0.234 C ATOM 27 O LIG 1 2.499 -1.024 -0.943 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.395 -0.746 1.308 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 N LIG 1 4.658 -1.069 0.646 0.00 0.00 -0.303 N ATOM 30 H LIG 1 4.647 -1.077 -0.370 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 5.724 -1.597 1.332 0.00 0.00 +0.217 C ATOM 32 O LIG 1 5.724 -1.725 2.552 0.00 0.00 -0.275 OA BRANCH 31 33 ATOM 33 C LIG 1 6.888 -2.009 0.442 0.00 0.00 +0.079 C ATOM 34 C LIG 1 7.513 -0.787 -0.246 0.00 0.00 +0.041 C ATOM 35 C LIG 1 9.008 -0.966 -0.487 0.00 0.00 +0.160 C ATOM 36 O LIG 1 9.282 -2.327 -0.800 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 9.105 -3.193 0.323 0.00 0.00 +0.160 C ATOM 38 C LIG 1 7.950 -2.776 1.230 0.00 0.00 +0.041 C ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 3.427 0.605 2.048 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 3.426 1.823 1.150 0.00 0.00 -0.045 A ATOM 41 C LIG 1 2.244 2.548 0.935 0.00 0.00 +0.004 A ATOM 42 C LIG 1 2.237 3.656 0.087 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.410 4.055 -0.550 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.592 3.350 -0.335 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.601 2.242 0.513 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 -0.546 -1.954 -0.765 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 -0.524 -1.900 -2.254 0.00 0.00 +0.038 A ATOM 48 N LIG 1 0.635 -1.692 -2.967 0.00 0.00 -0.348 N ATOM 49 H LIG 1 1.559 -1.543 -2.568 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 0.303 -1.669 -4.290 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -0.984 -1.867 -4.466 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -1.506 -2.029 -3.210 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18