REMARK Name = BDB041921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.173 -2.094 -0.775 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.437 -1.224 -0.681 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.669 -2.083 -0.280 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.492 -1.649 0.536 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.860 -3.302 -0.963 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.743 -3.858 -1.604 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.599 -5.056 -2.308 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.502 -4.990 -3.117 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.779 -3.993 -2.604 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.487 -3.277 -1.624 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.495 -1.081 -1.223 0.00 0.00 -0.030 A ATOM 12 C LIG 1 1.316 -1.665 -0.731 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.069 -1.430 -1.343 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.031 -0.592 -2.468 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.196 -0.003 -2.961 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.420 -0.245 -2.343 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.818 -1.312 -0.537 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.022 0.783 -0.081 0.00 0.00 +0.241 C ATOM 19 N LIG 1 4.148 -0.197 0.321 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.513 0.013 1.077 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.665 0.761 -1.125 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.171 1.749 2.164 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.077 1.968 0.837 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.056 3.288 0.097 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.053 4.545 0.835 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 3.852 4.885 1.600 0.00 0.00 +0.113 C ATOM 27 C LIG 1 4.159 5.404 3.020 0.00 0.00 +0.175 C ATOM 28 O LIG 1 5.118 6.466 3.059 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 6.149 6.360 2.068 0.00 0.00 +0.175 C ATOM 30 C LIG 1 6.308 4.957 1.457 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -3.254 -6.309 -2.160 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -3.221 -7.228 -3.220 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -3.827 -8.477 -3.082 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.446 -8.824 -1.883 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.450 -7.930 -0.815 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.846 -6.677 -0.946 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -2.297 -0.128 0.288 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -2.706 -0.300 1.201 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.296 1.191 -0.141 0.00 0.00 +0.265 C ATOM 40 O LIG 1 -2.283 1.487 -1.335 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -2.314 2.199 0.941 0.00 0.00 +0.147 A ATOM 42 N LIG 1 -2.510 3.507 0.679 0.00 0.00 -0.166 NA ATOM 43 N LIG 1 -2.425 4.117 1.869 0.00 0.00 -0.265 N ATOM 44 C LIG 1 -2.202 3.260 2.905 0.00 0.00 +0.109 A ATOM 45 C LIG 1 -2.120 2.007 2.340 0.00 0.00 +0.054 A BRANCH 43 46 ATOM 46 C LIG 1 -2.561 5.557 1.934 0.00 0.00 +0.215 C BRANCH 46 47 ATOM 47 C LIG 1 -1.319 6.240 1.418 0.00 0.00 +0.362 C ATOM 48 F LIG 1 -0.314 6.106 2.327 0.00 0.00 -0.207 F ATOM 49 F LIG 1 -1.557 7.580 1.319 0.00 0.00 -0.207 F ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 50 ATOM 50 C LIG 1 -5.247 -3.741 -1.114 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -6.017 -2.858 -2.092 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 12