REMARK Name = BDB019939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.507 0.975 -1.418 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.348 2.019 -1.044 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.726 1.933 -1.290 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -2.228 0.789 -1.931 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.380 -0.259 -2.325 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.007 -0.154 -2.063 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.626 3.021 -0.885 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -3.429 2.939 0.278 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -3.409 1.726 1.170 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.281 4.008 0.603 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.325 5.140 -0.203 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -5.141 6.151 0.125 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.538 5.239 -1.339 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -2.692 4.182 -1.679 0.00 0.00 +0.011 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 2.325 1.633 0.045 0.00 0.00 -0.305 N ATOM 16 H LIG 1 1.599 1.763 0.736 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 1.966 1.036 -1.146 0.00 0.00 +0.245 C ATOM 18 O LIG 1 2.761 0.548 -1.939 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.687 1.540 0.551 0.00 0.00 +0.100 C ATOM 20 C LIG 1 4.100 2.880 1.162 0.00 0.00 +0.033 C BRANCH 19 27 ATOM 21 C LIG 1 4.385 -3.412 1.187 0.00 0.00 +0.047 C ATOM 22 C LIG 1 4.094 -2.065 1.772 0.00 0.00 -0.015 A ATOM 23 C LIG 1 3.922 -1.911 3.147 0.00 0.00 +0.126 A ATOM 24 F LIG 1 3.994 -2.979 3.954 0.00 0.00 -0.205 F ATOM 25 C LIG 1 3.666 -0.663 3.705 0.00 0.00 +0.039 A ATOM 26 C LIG 1 3.590 0.465 2.885 0.00 0.00 +0.008 A ATOM 27 C LIG 1 3.787 0.353 1.500 0.00 0.00 -0.027 A ATOM 28 C LIG 1 4.034 -0.925 0.958 0.00 0.00 +0.011 A ENDBRANCH 19 27 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 29 ATOM 29 C LIG 1 -1.940 -1.506 -2.974 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 N LIG 1 -2.241 -2.515 -1.980 0.00 0.00 -0.313 N ATOM 31 C LIG 1 -1.335 -3.504 -1.591 0.00 0.00 +0.204 A ATOM 32 N LIG 1 -0.169 -3.716 -2.084 0.00 0.00 -0.268 NA ATOM 33 H LIG 1 0.261 -4.504 -1.599 0.00 0.00 +0.190 HD ATOM 34 N LIG 1 -1.991 -4.184 -0.557 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -1.406 -5.231 0.241 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -3.225 -3.590 -0.321 0.00 0.00 +0.106 A ATOM 37 C LIG 1 -3.379 -2.579 -1.187 0.00 0.00 +0.107 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 6