REMARK Name = BDB026194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.841 -1.197 0.132 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.263 0.088 -0.006 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.118 0.232 -0.179 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.959 -0.895 -0.211 0.00 0.00 +0.027 A ATOM 5 C LIG 1 1.367 -2.159 -0.080 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.120 -3.270 -0.108 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.008 -2.317 0.089 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.141 -2.229 -2.054 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.450 -1.785 -0.760 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.941 -2.506 0.454 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.838 -3.962 0.339 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.221 -1.958 1.644 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.663 -2.593 2.967 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.668 -1.997 1.516 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.248 -1.283 0.287 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.902 -1.823 -0.932 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.410 -0.768 -0.397 0.00 0.00 +0.043 A ATOM 18 S LIG 1 4.305 0.519 0.303 0.00 0.00 -0.052 S ATOM 19 C LIG 1 5.779 -0.091 -0.372 0.00 0.00 +0.161 A ATOM 20 N LIG 1 5.617 -1.200 -1.062 0.00 0.00 -0.233 NA ATOM 21 C LIG 1 4.292 -1.586 -1.076 0.00 0.00 +0.129 A BRANCH 19 22 ATOM 22 N LIG 1 6.990 0.508 -0.205 0.00 0.00 -0.305 N ATOM 23 C LIG 1 7.184 1.743 0.555 0.00 0.00 +0.135 C ATOM 24 C LIG 1 8.544 2.368 0.205 0.00 0.00 +0.179 C ATOM 25 O LIG 1 9.663 1.509 0.467 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 9.360 0.114 0.314 0.00 0.00 +0.179 C ATOM 27 C LIG 1 8.204 -0.177 -0.657 0.00 0.00 +0.135 C ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 28 ATOM 28 N LIG 1 -1.173 1.166 0.048 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.130 0.840 0.181 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.906 2.509 -0.011 0.00 0.00 +0.250 C ATOM 31 O LIG 1 0.187 3.050 -0.110 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.135 3.345 0.126 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.211 3.389 -0.858 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.269 4.196 -0.638 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -4.346 5.030 0.588 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -5.309 5.753 0.802 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -3.277 4.931 1.442 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -3.318 5.515 2.270 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -2.192 4.119 1.222 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.094 2.567 -2.102 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -4.050 2.877 -3.018 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.244 1.245 -1.835 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.901 2.722 -2.724 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6