REMARK Name = BDB025661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.581 -0.945 -0.768 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.985 -0.004 0.110 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.239 -0.281 0.730 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.922 -1.487 0.488 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.323 -2.399 -0.391 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.924 -3.567 -0.669 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.902 -2.141 -1.008 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -4.463 -3.468 -0.989 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.988 -2.031 -1.089 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.362 -1.786 -2.503 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.773 -1.437 -2.650 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.504 -0.778 -3.154 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.021 -0.942 -2.767 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.841 -0.652 -1.331 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.985 -1.021 -0.457 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.216 -1.766 1.140 0.00 0.00 -0.015 A ATOM 17 C LIG 1 3.247 -0.809 1.143 0.00 0.00 +0.013 A ATOM 18 C LIG 1 4.485 -1.056 1.763 0.00 0.00 -0.033 A ATOM 19 C LIG 1 4.692 -2.286 2.397 0.00 0.00 +0.005 A ATOM 20 C LIG 1 3.685 -3.248 2.406 0.00 0.00 +0.001 A ATOM 21 C LIG 1 2.461 -2.989 1.784 0.00 0.00 +0.008 A BRANCH 18 22 ATOM 22 C LIG 1 5.569 0.001 1.750 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 N LIG 1 6.013 0.364 0.395 0.00 0.00 -0.294 NA ATOM 24 C LIG 1 6.640 -0.785 -0.299 0.00 0.00 +0.113 C ATOM 25 C LIG 1 7.602 -0.328 -1.406 0.00 0.00 +0.175 C ATOM 26 O LIG 1 8.719 0.414 -0.894 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.410 1.139 0.303 0.00 0.00 +0.175 C ATOM 28 C LIG 1 6.927 1.525 0.412 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -1.689 1.208 0.277 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.532 1.239 -0.292 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.341 2.300 1.030 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.347 2.457 1.725 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.336 3.400 0.909 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.596 3.424 1.640 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.435 4.465 1.467 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -4.085 5.574 0.544 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -4.847 6.515 0.369 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -2.871 5.464 -0.087 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -2.624 6.230 -0.704 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.009 4.411 0.089 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.905 2.298 2.577 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.936 2.104 3.502 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.070 1.127 1.909 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.060 2.504 3.264 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7