REMARK Name = BDB053674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.722 -3.616 1.574 0.00 0.00 -0.048 S ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 3.809 -0.410 2.319 0.00 0.00 +0.153 A ATOM 3 C LIG 1 3.492 -0.208 3.709 0.00 0.00 +0.105 A ATOM 4 N LIG 1 2.645 -1.093 4.307 0.00 0.00 -0.234 N ATOM 5 C LIG 1 2.470 -0.737 5.617 0.00 0.00 +0.113 A ATOM 6 C LIG 1 3.215 0.398 5.860 0.00 0.00 +0.022 A ATOM 7 N LIG 1 2.079 -2.140 3.703 0.00 0.00 -0.139 NA ATOM 8 C LIG 1 2.414 -2.257 2.458 0.00 0.00 +0.214 A ATOM 9 C LIG 1 3.863 0.738 4.646 0.00 0.00 +0.033 A ATOM 10 N LIG 1 3.265 -1.445 1.759 0.00 0.00 -0.203 NA BRANCH 2 11 ATOM 11 N LIG 1 4.664 0.466 1.678 0.00 0.00 -0.281 N ATOM 12 H LIG 1 5.108 1.160 2.259 0.00 0.00 +0.155 HD BRANCH 11 18 ATOM 13 C LIG 1 6.504 1.811 -2.709 0.00 0.00 +0.065 C ATOM 14 C LIG 1 5.771 1.199 -1.582 0.00 0.00 +0.035 A ATOM 15 N LIG 1 4.830 0.226 -1.762 0.00 0.00 -0.280 N ATOM 16 H LIG 1 4.512 -0.189 -2.632 0.00 0.00 +0.189 HD ATOM 17 N LIG 1 4.279 -0.205 -0.622 0.00 0.00 -0.158 NA ATOM 18 C LIG 1 4.874 0.501 0.342 0.00 0.00 +0.146 A ATOM 19 C LIG 1 5.819 1.401 -0.221 0.00 0.00 +0.068 A ENDBRANCH 11 18 ENDBRANCH 2 11 ENDBRANCH 1 8 BRANCH 1 20 ATOM 20 C LIG 1 0.479 -2.765 0.625 0.00 0.00 +0.016 A ATOM 21 C LIG 1 -0.872 -2.991 0.896 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -1.861 -2.343 0.147 0.00 0.00 +0.024 A ATOM 23 C LIG 1 -1.514 -1.463 -0.885 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -0.165 -1.244 -1.159 0.00 0.00 +0.024 A ATOM 25 C LIG 1 0.825 -1.894 -0.411 0.00 0.00 +0.017 A BRANCH 23 26 ATOM 26 N LIG 1 -2.565 -0.852 -1.588 0.00 0.00 -0.284 N ATOM 27 H LIG 1 -3.514 -1.060 -1.293 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -2.493 0.077 -2.610 0.00 0.00 +0.231 C ATOM 29 O LIG 1 -1.475 0.530 -3.124 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.882 0.478 -3.132 0.00 0.00 +0.181 C BRANCH 30 31 ATOM 31 N LIG 1 -4.913 0.431 -2.064 0.00 0.00 -0.289 NA ATOM 32 C LIG 1 -6.263 0.631 -2.638 0.00 0.00 +0.124 C ATOM 33 C LIG 1 -7.110 1.247 -1.520 0.00 0.00 +0.210 C ATOM 34 F LIG 1 -7.643 2.417 -1.967 0.00 0.00 -0.241 F ATOM 35 C LIG 1 -6.120 1.541 -0.397 0.00 0.00 +0.164 C ATOM 36 C LIG 1 -4.768 1.558 -1.111 0.00 0.00 +0.119 C BRANCH 35 37 ATOM 37 O LIG 1 -6.149 0.499 0.586 0.00 0.00 -0.388 OA ATOM 38 H LIG 1 -5.773 -0.292 0.159 0.00 0.00 +0.210 HD ENDBRANCH 35 37 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 23 26 ENDBRANCH 1 20 TORSDOF 8