REMARK Name = BDB039933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.189 -1.335 -0.334 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.072 -1.925 -0.194 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.404 -3.027 0.204 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.061 -0.936 -0.642 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.438 -1.051 -0.688 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.174 0.047 -1.156 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.491 1.219 -1.566 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.088 1.320 -1.513 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.389 0.213 -1.040 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.082 0.019 -0.863 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.909 -1.756 0.086 0.00 0.00 -0.036 A ATOM 12 C LIG 1 2.641 -1.214 -0.214 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.443 -1.926 -0.017 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.539 -3.220 0.500 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.779 -3.781 0.814 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.949 -3.054 0.611 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.188 -0.943 -0.127 0.00 0.00 +0.034 C ATOM 18 C LIG 1 5.482 -0.464 -1.547 0.00 0.00 +0.016 C ATOM 19 C LIG 1 6.291 -1.583 -0.970 0.00 0.00 +0.016 C BRANCH 17 20 ATOM 20 C LIG 1 5.524 -0.015 1.052 0.00 0.00 +0.244 C ATOM 21 F LIG 1 4.592 0.991 1.040 0.00 0.00 -0.236 F BRANCH 20 24 ATOM 22 C LIG 1 6.385 2.934 0.437 0.00 0.00 +0.151 C ATOM 23 N LIG 1 7.245 1.857 0.848 0.00 0.00 -0.318 N ATOM 24 C LIG 1 6.903 0.559 1.129 0.00 0.00 +0.168 A ATOM 25 N LIG 1 7.995 -0.086 1.499 0.00 0.00 -0.132 NA ATOM 26 N LIG 1 9.054 0.786 1.437 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 8.588 1.949 1.048 0.00 0.00 +0.224 A ENDBRANCH 20 24 ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -1.368 2.570 -1.935 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -0.429 2.324 -2.892 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -2.179 3.534 -2.447 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.694 3.150 -0.903 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -5.688 -0.022 -1.231 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 -6.323 1.039 -0.429 0.00 0.00 -0.293 NA ATOM 34 C LIG 1 -6.371 0.652 1.000 0.00 0.00 +0.120 C ATOM 35 C LIG 1 -7.844 0.196 0.838 0.00 0.00 +0.089 C ATOM 36 C LIG 1 -8.803 0.789 1.860 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -7.794 0.934 -0.524 0.00 0.00 +0.120 C BRANCH 35 38 ATOM 38 O LIG 1 -8.048 -1.239 0.770 0.00 0.00 -0.386 OA ATOM 39 H LIG 1 -8.963 -1.353 0.462 0.00 0.00 +0.210 HD ENDBRANCH 35 38 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8