REMARK Name = BDB011980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.260 -1.036 -0.419 0.00 0.00 +0.180 C ATOM 2 C LIG 1 1.744 -2.137 0.525 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.774 -3.326 0.633 0.00 0.00 +0.031 C ATOM 4 N LIG 1 2.173 -1.593 1.827 0.00 0.00 -0.265 N ATOM 5 C LIG 1 3.518 -1.289 2.105 0.00 0.00 +0.217 C ATOM 6 O LIG 1 3.885 -0.551 3.023 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 4.577 -1.917 1.227 0.00 0.00 +0.109 C ATOM 8 C LIG 1 1.154 -1.263 2.798 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -0.163 -0.828 2.475 0.00 0.00 +0.059 A ATOM 10 C LIG 1 -1.089 -0.720 3.541 0.00 0.00 +0.025 A ATOM 11 C LIG 1 -0.744 -0.989 4.868 0.00 0.00 +0.002 A ATOM 12 C LIG 1 0.542 -1.382 5.177 0.00 0.00 +0.002 A ATOM 13 N LIG 1 -0.570 -0.437 1.133 0.00 0.00 -0.252 N ATOM 14 C LIG 1 1.474 -1.520 4.153 0.00 0.00 +0.025 A ATOM 15 C LIG 1 0.394 0.033 0.249 0.00 0.00 +0.243 C ATOM 16 O LIG 1 0.416 1.196 -0.172 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 18 ATOM 17 C LIG 1 3.071 -0.871 -2.115 0.00 0.00 +0.230 C ATOM 18 N LIG 1 2.365 -0.314 -1.068 0.00 0.00 -0.301 N ATOM 19 H LIG 1 2.345 0.699 -0.968 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 2.889 -2.037 -2.456 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 4.051 0.117 -2.794 0.00 0.00 +0.137 C ATOM 22 C LIG 1 3.317 0.944 -3.846 0.00 0.00 +0.034 C BRANCH 21 24 ATOM 23 C LIG 1 5.123 -1.356 -4.466 0.00 0.00 +0.101 C ATOM 24 N LIG 1 5.286 -0.542 -3.268 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 5.983 0.176 -3.464 0.00 0.00 +0.122 HD ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 1 18 BRANCH 13 26 ATOM 26 C LIG 1 -1.947 0.033 0.867 0.00 0.00 +0.198 C BRANCH 26 27 ATOM 27 C LIG 1 -2.368 -0.294 -0.579 0.00 0.00 -0.018 A ATOM 28 C LIG 1 -2.869 -1.574 -0.876 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -3.238 -1.909 -2.180 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.103 -0.976 -3.205 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.592 0.290 -2.930 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.221 0.629 -1.628 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -2.282 1.485 1.339 0.00 0.00 +0.243 C ATOM 34 N LIG 1 -3.573 1.887 1.007 0.00 0.00 -0.279 N ATOM 35 H LIG 1 -4.000 1.448 0.195 0.00 0.00 +0.155 HD ATOM 36 O LIG 1 -1.499 2.159 2.001 0.00 0.00 -0.273 OA BRANCH 34 37 ATOM 37 C LIG 1 -4.213 3.073 1.440 0.00 0.00 +0.105 A ATOM 38 C LIG 1 -5.226 3.584 0.621 0.00 0.00 +0.147 A ATOM 39 F LIG 1 -5.538 2.944 -0.518 0.00 0.00 -0.203 F ATOM 40 C LIG 1 -5.918 4.751 0.943 0.00 0.00 +0.040 A ATOM 41 C LIG 1 -5.612 5.427 2.122 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -4.633 4.915 2.973 0.00 0.00 +0.040 A ATOM 43 C LIG 1 -3.948 3.743 2.637 0.00 0.00 +0.147 A ATOM 44 F LIG 1 -3.111 3.240 3.554 0.00 0.00 -0.203 F ENDBRANCH 34 37 ENDBRANCH 26 33 ENDBRANCH 13 26 TORSDOF 7