REMARK Name = BDB030706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.286 0.610 0.259 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.980 -0.130 -0.735 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.327 -1.261 -1.256 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.020 -1.598 -0.885 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.312 -0.795 0.012 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.946 0.317 0.574 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.213 0.328 -1.266 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.015 1.559 -2.082 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.369 2.144 -2.550 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.262 1.197 -3.252 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.781 0.892 -4.596 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.408 -0.023 -2.428 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.079 -0.662 -1.952 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.025 -1.128 0.349 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.636 -2.228 -0.161 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.865 -2.295 0.330 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.051 -1.220 1.159 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.895 -0.469 1.181 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.290 -0.955 1.873 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.252 -1.922 1.685 0.00 0.00 -0.310 N ATOM 21 H LIG 1 5.020 -2.700 1.075 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.454 0.043 2.566 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.563 -1.864 2.293 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.632 -1.337 1.337 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.479 0.163 1.053 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.593 0.676 0.239 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.690 2.148 0.370 0.00 0.00 +0.112 C ATOM 28 C LIG 1 9.476 2.772 -0.791 0.00 0.00 +0.175 C ATOM 29 O LIG 1 8.829 2.591 -2.059 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.005 1.420 -2.104 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.503 0.290 -1.187 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -4.140 1.847 1.444 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -2.854 1.680 0.982 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -2.241 2.431 1.274 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -4.511 2.960 1.820 0.00 0.00 -0.270 OA BRANCH 32 38 ATOM 36 C LIG 1 -3.448 -0.658 3.099 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -4.751 -0.446 2.386 0.00 0.00 -0.035 A ATOM 38 C LIG 1 -5.053 0.702 1.639 0.00 0.00 +0.058 A ATOM 39 C LIG 1 -6.341 0.835 1.139 0.00 0.00 +0.124 A ATOM 40 N LIG 1 -7.305 -0.118 1.236 0.00 0.00 -0.250 NA ATOM 41 C LIG 1 -6.985 -1.269 1.889 0.00 0.00 +0.144 A ATOM 42 C LIG 1 -5.731 -1.449 2.480 0.00 0.00 +0.036 A BRANCH 41 43 ATOM 43 C LIG 1 -8.033 -2.368 2.022 0.00 0.00 +0.434 C ATOM 44 F LIG 1 -8.760 -2.267 3.172 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -8.938 -2.400 1.002 0.00 0.00 -0.164 F ATOM 46 F LIG 1 -7.480 -3.618 2.052 0.00 0.00 -0.164 F ENDBRANCH 41 43 ENDBRANCH 32 38 ENDBRANCH 1 33 TORSDOF 10