REMARK Name = BDB012012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.860 -0.199 -0.086 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.053 -0.259 1.114 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.142 -1.153 1.953 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.076 0.684 1.246 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.379 1.821 0.370 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.535 2.422 -0.616 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.033 3.546 -1.333 0.00 0.00 +0.025 A ATOM 8 C LIG 1 2.312 4.064 -1.159 0.00 0.00 +0.002 A ATOM 9 C LIG 1 3.144 3.476 -0.238 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.839 2.076 -0.910 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -1.375 2.280 -2.205 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -0.719 2.435 -3.233 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 2.680 2.389 0.506 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.524 1.162 -0.014 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.850 2.347 -2.353 0.00 0.00 +0.038 A ATOM 16 C LIG 1 -3.467 1.580 -3.345 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -4.856 1.622 -3.489 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -5.615 2.462 -2.664 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -4.992 3.255 -1.697 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -3.607 3.202 -1.542 0.00 0.00 +0.013 A BRANCH 17 21 ATOM 21 C LIG 1 -5.503 0.802 -4.471 0.00 0.00 +0.099 C ATOM 22 N LIG 1 -6.042 0.145 -5.261 0.00 0.00 -0.191 NA ENDBRANCH 17 21 ENDBRANCH 11 15 BRANCH 1 24 ATOM 23 C LIG 1 -2.609 -1.684 -1.036 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -1.824 -1.299 0.022 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -1.736 -1.891 0.844 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -2.591 -1.093 -2.115 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -3.500 -2.916 -0.772 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -2.842 -4.120 -1.443 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -5.802 -3.692 -1.093 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -4.854 -2.605 -1.266 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -4.787 -2.354 -2.256 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 4 32 ATOM 32 C LIG 1 1.955 0.419 2.400 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 3.216 -0.429 2.194 0.00 0.00 +0.020 A ATOM 34 C LIG 1 4.164 -0.497 3.276 0.00 0.00 -0.010 A ATOM 35 C LIG 1 5.351 -1.260 3.114 0.00 0.00 -0.016 A ATOM 36 C LIG 1 6.304 -1.337 4.143 0.00 0.00 +0.023 A ATOM 37 C LIG 1 6.101 -0.672 5.348 0.00 0.00 +0.018 A ATOM 38 C LIG 1 4.949 0.072 5.545 0.00 0.00 +0.016 A ATOM 39 BR LIG 1 7.395 -0.789 6.720 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 5.577 -1.956 1.925 0.00 0.00 +0.012 A ATOM 41 C LIG 1 4.650 -1.913 0.889 0.00 0.00 +0.046 A ATOM 42 C LIG 1 3.997 0.155 4.525 0.00 0.00 +0.010 A ATOM 43 C LIG 1 3.487 -1.147 1.007 0.00 0.00 +0.125 A BRANCH 43 44 ATOM 44 O LIG 1 2.565 -1.150 -0.007 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 3.113 -0.959 -1.311 0.00 0.00 +0.277 C ENDBRANCH 43 44 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 8