REMARK Name = BDB007754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.231 -0.293 -1.925 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 0.460 -0.157 -0.729 0.00 0.00 +0.263 C ATOM 3 N LIG 1 -0.521 -0.057 0.234 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.208 -0.051 1.202 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.859 -0.084 -0.203 0.00 0.00 +0.130 A ATOM 6 N LIG 1 1.985 0.091 1.134 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 3.247 0.144 1.567 0.00 0.00 +0.224 A ATOM 8 N LIG 1 4.346 0.052 0.806 0.00 0.00 -0.221 NA ATOM 9 C LIG 1 4.171 -0.109 -0.516 0.00 0.00 +0.123 A ATOM 10 C LIG 1 2.917 -0.195 -1.077 0.00 0.00 +0.076 A BRANCH 9 11 ATOM 11 N LIG 1 5.300 -0.253 -1.352 0.00 0.00 -0.324 N ATOM 12 H LIG 1 5.188 0.338 -2.174 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 6.640 -0.183 -0.819 0.00 0.00 +0.100 C ATOM 14 C LIG 1 7.128 1.254 -0.530 0.00 0.00 +0.108 C ATOM 15 N LIG 1 8.314 1.025 -1.376 0.00 0.00 -0.291 NA ATOM 16 C LIG 1 7.730 -0.219 -1.912 0.00 0.00 +0.108 C BRANCH 15 17 ATOM 17 C LIG 1 9.544 0.781 -0.578 0.00 0.00 +0.198 C BRANCH 17 18 ATOM 18 C LIG 1 9.637 -0.250 0.567 0.00 0.00 +0.402 C ATOM 19 F LIG 1 8.784 0.028 1.576 0.00 0.00 -0.169 F ATOM 20 F LIG 1 9.384 -1.507 0.143 0.00 0.00 -0.169 F ATOM 21 F LIG 1 10.887 -0.250 1.091 0.00 0.00 -0.169 F ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 2 5 BRANCH 3 22 ATOM 22 C LIG 1 -1.933 -0.259 -0.063 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -2.545 0.948 -0.792 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -2.412 2.128 0.014 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -1.475 2.150 0.281 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -4.019 0.718 -1.198 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -4.903 0.120 -0.171 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -6.181 -0.280 -0.800 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -7.223 -0.770 0.182 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -7.152 -0.422 1.540 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -8.147 -0.858 2.425 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -9.222 -1.614 1.959 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.307 -1.944 0.609 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.972 0.361 2.052 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -8.315 -1.522 -0.277 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -5.183 1.056 0.932 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 10