REMARK Name = BDB005521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.577 -0.339 0.423 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.481 0.113 -0.383 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.603 -0.448 0.145 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -3.056 -0.558 -0.110 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.431 -1.492 0.996 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.325 -1.887 1.794 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.269 -2.695 2.705 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.204 -1.185 1.217 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.128 -1.093 1.422 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.762 -1.957 1.193 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.261 -2.256 2.473 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.527 -1.991 3.564 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.567 -2.721 2.644 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.178 -3.064 4.219 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.405 -2.886 1.544 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.938 -2.570 0.271 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.630 -2.103 0.098 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 2.751 -0.361 -0.850 0.00 0.00 +0.230 A ATOM 19 C LIG 1 1.988 -0.022 0.248 0.00 0.00 +0.097 A ATOM 20 C LIG 1 2.698 0.603 1.243 0.00 0.00 +0.131 A ATOM 21 N LIG 1 4.007 0.928 1.150 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.656 0.598 0.025 0.00 0.00 +0.221 A ATOM 23 N LIG 1 4.060 -0.054 -0.983 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 5.999 0.928 -0.093 0.00 0.00 -0.296 N ATOM 25 C LIG 1 6.783 0.214 -1.103 0.00 0.00 +0.130 C ATOM 26 C LIG 1 7.184 -1.160 -0.605 0.00 0.00 +0.185 C ATOM 27 S LIG 1 8.125 -0.996 0.894 0.00 0.00 -0.028 S ATOM 28 O LIG 1 9.347 -0.275 0.583 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 8.194 -2.304 1.518 0.00 0.00 -0.174 OA ATOM 30 C LIG 1 7.108 0.045 1.915 0.00 0.00 +0.185 C ATOM 31 C LIG 1 6.713 1.285 1.137 0.00 0.00 +0.130 C ENDBRANCH 22 24 BRANCH 18 33 ATOM 32 C LIG 1 3.019 -1.482 -2.899 0.00 0.00 +0.279 C ATOM 33 O LIG 1 2.125 -1.042 -1.881 0.00 0.00 -0.479 OA ENDBRANCH 18 33 ENDBRANCH 1 19 BRANCH 4 34 ATOM 34 C LIG 1 -3.810 0.757 -0.018 0.00 0.00 -0.021 A ATOM 35 C LIG 1 -3.785 1.539 1.152 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -4.497 2.740 1.226 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -5.248 3.178 0.134 0.00 0.00 +0.052 A ATOM 38 C LIG 1 -5.286 2.409 -1.032 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -4.575 1.207 -1.107 0.00 0.00 +0.007 A BRANCH 37 40 ATOM 40 C LIG 1 -5.978 4.410 0.206 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -6.567 5.409 0.254 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 4 34 BRANCH 2 42 ATOM 42 C LIG 1 -0.368 1.017 -1.524 0.00 0.00 +0.083 C ATOM 43 C LIG 1 -1.054 0.482 -2.780 0.00 0.00 +0.030 C ATOM 44 C LIG 1 -0.819 2.437 -1.183 0.00 0.00 +0.030 C ENDBRANCH 2 42 TORSDOF 7