REMARK Name = BDB039613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.714 -0.551 0.710 0.00 0.00 -0.326 N ATOM 2 C LIG 1 0.841 0.644 0.746 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.431 1.041 2.183 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.163 -0.038 2.985 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.215 -1.381 2.511 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.639 -1.416 1.913 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.647 -0.089 -0.583 0.00 0.00 +0.126 A ATOM 8 N LIG 1 4.890 -1.062 -1.141 0.00 0.00 -0.245 NA ATOM 9 C LIG 1 3.607 -1.185 -0.709 0.00 0.00 +0.060 A ATOM 10 C LIG 1 2.800 -2.269 -1.366 0.00 0.00 +0.067 C ATOM 11 C LIG 1 3.035 -0.358 0.278 0.00 0.00 +0.051 A ATOM 12 C LIG 1 3.860 0.632 0.827 0.00 0.00 +0.027 A ATOM 13 C LIG 1 5.178 0.775 0.396 0.00 0.00 +0.035 A BRANCH 7 17 ATOM 14 C LIG 1 8.798 1.539 -1.904 0.00 0.00 +0.128 C ATOM 15 N LIG 1 7.512 1.321 -1.290 0.00 0.00 -0.313 N ATOM 16 H LIG 1 6.822 2.056 -1.367 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.057 0.025 -1.078 0.00 0.00 +0.262 C ATOM 18 O LIG 1 7.744 -0.968 -1.289 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -1.581 0.106 3.321 0.00 0.00 +0.122 C BRANCH 19 20 ATOM 20 C LIG 1 -2.567 0.041 2.176 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -3.167 -1.179 1.827 0.00 0.00 +0.129 A ATOM 22 F LIG 1 -2.865 -2.288 2.518 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.074 -1.279 0.777 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -4.401 -0.134 0.059 0.00 0.00 +0.029 A ATOM 25 C LIG 1 -3.827 1.111 0.396 0.00 0.00 +0.052 A ATOM 26 N LIG 1 -4.162 2.284 -0.324 0.00 0.00 -0.321 N ATOM 27 H LIG 1 -3.750 3.171 -0.072 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 -5.047 2.331 -1.391 0.00 0.00 +0.260 A ATOM 29 C LIG 1 -5.633 1.058 -1.738 0.00 0.00 +0.085 A ATOM 30 C LIG 1 -6.533 0.698 -2.712 0.00 0.00 +0.122 A ATOM 31 N LIG 1 -6.715 -0.648 -2.558 0.00 0.00 -0.273 N ATOM 32 N LIG 1 -5.995 -1.184 -1.548 0.00 0.00 -0.171 NA ATOM 33 C LIG 1 -7.571 -1.501 -3.347 0.00 0.00 +0.172 C ATOM 34 O LIG 1 -5.296 3.381 -1.974 0.00 0.00 -0.267 OA ATOM 35 C LIG 1 -5.332 -0.135 -1.049 0.00 0.00 +0.107 A ATOM 36 C LIG 1 -2.918 1.195 1.453 0.00 0.00 +0.034 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4