REMARK Name = BDB007962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.429 -0.915 1.377 0.00 0.00 -0.286 N ATOM 2 C LIG 1 -1.521 -0.283 2.218 0.00 0.00 +0.231 C ATOM 3 O LIG 1 -1.850 0.751 2.820 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -1.427 -1.147 -0.916 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -2.123 -1.845 0.261 0.00 0.00 +0.106 C BRANCH 5 6 ATOM 6 C LIG 1 -1.535 -3.173 0.707 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -2.280 -3.996 1.569 0.00 0.00 +0.131 A ATOM 8 F LIG 1 -3.490 -3.599 1.990 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -1.805 -5.229 2.002 0.00 0.00 +0.077 A ATOM 10 C LIG 1 -0.565 -5.661 1.563 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -0.093 -6.845 1.974 0.00 0.00 -0.205 F ATOM 12 C LIG 1 0.198 -4.884 0.700 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -0.286 -3.645 0.269 0.00 0.00 +0.011 A ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 14 ATOM 14 C LIG 1 -0.118 -0.852 2.455 0.00 0.00 +0.180 C BRANCH 14 15 ATOM 15 N LIG 1 0.851 -0.473 1.407 0.00 0.00 -0.294 NA ATOM 16 C LIG 1 0.995 0.989 1.293 0.00 0.00 +0.085 C ATOM 17 C LIG 1 1.970 1.353 0.172 0.00 0.00 +0.027 C ATOM 18 C LIG 1 3.340 0.699 0.388 0.00 0.00 +0.063 C ATOM 19 C LIG 1 3.161 -0.808 0.583 0.00 0.00 +0.027 C ATOM 20 C LIG 1 2.149 -1.104 1.689 0.00 0.00 +0.085 C BRANCH 18 21 ATOM 21 C LIG 1 4.262 0.965 -0.798 0.00 0.00 +0.166 C ATOM 22 O LIG 1 3.820 1.119 -1.936 0.00 0.00 -0.292 OA BRANCH 21 23 ATOM 23 C LIG 1 5.746 1.021 -0.594 0.00 0.00 +0.018 A ATOM 24 C LIG 1 6.363 0.726 0.630 0.00 0.00 +0.014 A ATOM 25 C LIG 1 7.755 0.796 0.752 0.00 0.00 +0.039 A ATOM 26 C LIG 1 8.527 1.159 -0.345 0.00 0.00 +0.123 A ATOM 27 F LIG 1 9.859 1.224 -0.221 0.00 0.00 -0.205 F ATOM 28 C LIG 1 7.937 1.453 -1.566 0.00 0.00 +0.039 A ATOM 29 C LIG 1 6.547 1.383 -1.691 0.00 0.00 +0.014 A ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 2 14 BRANCH 1 30 ATOM 30 C LIG 1 -3.807 -0.399 1.412 0.00 0.00 +0.182 C BRANCH 30 31 ATOM 31 C LIG 1 -3.974 0.778 0.461 0.00 0.00 +0.127 A ATOM 32 N LIG 1 -3.346 1.936 0.831 0.00 0.00 -0.309 N ATOM 33 H LIG 1 -2.779 1.951 1.677 0.00 0.00 +0.170 HD ATOM 34 C LIG 1 -3.351 3.056 0.056 0.00 0.00 +0.257 A ATOM 35 O LIG 1 -2.751 4.080 0.358 0.00 0.00 -0.267 OA ATOM 36 C LIG 1 -4.141 2.943 -1.183 0.00 0.00 +0.064 A ATOM 37 C LIG 1 -4.219 4.134 -2.081 0.00 0.00 +0.202 C ATOM 38 O LIG 1 -4.765 3.809 -3.370 0.00 0.00 -0.375 OA ATOM 39 C LIG 1 -5.936 2.997 -3.263 0.00 0.00 +0.166 C ATOM 40 C LIG 1 -5.574 1.629 -2.688 0.00 0.00 +0.084 C ATOM 41 C LIG 1 -4.740 1.769 -1.440 0.00 0.00 +0.056 A ATOM 42 N LIG 1 -4.661 0.659 -0.632 0.00 0.00 -0.237 NA ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 8