REMARK Name = BDB040063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.374 0.358 1.063 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -1.933 -0.958 1.351 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.661 -1.418 0.961 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.160 -0.521 0.284 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.541 -0.709 -0.251 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.859 0.581 -0.847 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.798 1.481 -0.700 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.674 2.641 -1.044 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.271 0.771 0.014 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.517 1.239 0.390 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.098 0.832 -1.500 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.106 -0.151 -1.532 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.360 0.036 -2.164 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.566 1.284 -2.777 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.588 2.276 -2.760 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.366 2.050 -2.127 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.496 -1.101 -2.152 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.042 -2.555 -2.441 0.00 0.00 +0.177 C ATOM 19 O LIG 1 7.158 -2.757 -3.341 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.340 -1.319 -3.435 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 7.347 -1.050 -0.875 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.524 -1.350 0.179 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 8.018 0.270 -0.685 0.00 0.00 +0.168 A ATOM 24 N LIG 1 7.718 1.194 0.285 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.770 1.078 1.361 0.00 0.00 +0.151 C ATOM 26 C LIG 1 8.524 2.265 0.049 0.00 0.00 +0.224 A ATOM 27 N LIG 1 9.288 2.020 -0.990 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 8.972 0.766 -1.452 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -0.200 -2.818 1.260 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.915 -2.831 2.043 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.139 -3.499 0.131 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.122 -3.582 1.903 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -3.752 0.823 1.509 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -5.991 -0.212 1.995 0.00 0.00 +0.074 C ATOM 35 N LIG 1 -4.798 -0.112 1.121 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -5.153 -0.055 -0.303 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -5.954 -1.306 -0.730 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -7.131 -1.611 0.100 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -8.298 -0.840 -0.300 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -6.787 -1.489 1.530 0.00 0.00 +0.103 C BRANCH 34 42 ATOM 41 C LIG 1 -8.178 0.781 2.937 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -6.880 1.073 2.163 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -6.174 2.217 2.906 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 8