REMARK Name = BDB053716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.946 2.532 -1.309 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -1.020 1.896 -0.438 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -1.023 0.716 0.363 0.00 0.00 +0.108 A ATOM 4 C LIG 1 0.213 0.620 0.985 0.00 0.00 +0.220 A ATOM 5 N LIG 1 0.935 1.786 0.717 0.00 0.00 -0.264 N ATOM 6 C LIG 1 0.226 2.503 -0.249 0.00 0.00 +0.149 A ATOM 7 N LIG 1 0.639 3.650 -0.837 0.00 0.00 -0.237 NA ATOM 8 C LIG 1 -0.258 4.215 -1.660 0.00 0.00 +0.113 A ATOM 9 C LIG 1 -1.521 3.721 -1.922 0.00 0.00 +0.024 A ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 -2.112 -0.227 0.563 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -2.017 -1.474 -0.045 0.00 0.00 -0.295 N ATOM 12 C LIG 1 -3.084 -2.443 0.199 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -2.661 -3.882 -0.136 0.00 0.00 +0.100 C ATOM 14 N LIG 1 -2.150 -4.077 -1.503 0.00 0.00 -0.313 NA ATOM 15 H LIG 1 -2.913 -4.354 -2.121 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 -1.519 -2.862 -2.046 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -0.970 -1.893 -0.983 0.00 0.00 +0.123 C ATOM 18 O LIG 1 -3.086 0.092 1.241 0.00 0.00 -0.270 OA ENDBRANCH 3 10 BRANCH 5 19 ATOM 19 C LIG 1 2.166 2.189 1.337 0.00 0.00 +0.051 A ATOM 20 C LIG 1 2.451 1.811 2.658 0.00 0.00 +0.026 A ATOM 21 C LIG 1 3.650 2.195 3.264 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.573 2.965 2.562 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.295 3.357 1.255 0.00 0.00 +0.002 A ATOM 24 C LIG 1 3.096 2.976 0.645 0.00 0.00 +0.026 A ENDBRANCH 5 19 BRANCH 1 25 ATOM 25 C LIG 1 -3.339 2.024 -1.613 0.00 0.00 +0.035 C BRANCH 25 27 ATOM 26 C LIG 1 -3.047 1.432 -4.079 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -3.374 0.927 -2.680 0.00 0.00 +0.001 C ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 4 28 ATOM 28 O LIG 1 0.654 -0.366 1.774 0.00 0.00 -0.438 OA BRANCH 28 29 ATOM 29 C LIG 1 1.724 -1.173 1.434 0.00 0.00 +0.136 A ATOM 30 C LIG 1 2.133 -2.103 2.410 0.00 0.00 -0.008 A ATOM 31 C LIG 1 1.432 -2.181 3.739 0.00 0.00 +0.047 C ATOM 32 C LIG 1 3.209 -2.961 2.137 0.00 0.00 +0.010 A ATOM 33 C LIG 1 3.863 -2.901 0.907 0.00 0.00 +0.039 A ATOM 34 C LIG 1 3.440 -1.986 -0.048 0.00 0.00 +0.127 A ATOM 35 F LIG 1 4.062 -1.939 -1.233 0.00 0.00 -0.205 F ATOM 36 C LIG 1 2.379 -1.124 0.200 0.00 0.00 +0.085 A ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 6