REMARK Name = BDB041866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.063 -0.042 0.158 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.545 0.266 -0.119 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.520 -0.757 0.533 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.672 -0.405 0.820 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.120 -2.114 0.607 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.792 -2.421 0.265 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.142 -3.654 0.170 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.059 -3.543 -0.656 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.787 -2.236 -0.646 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.830 -1.489 -0.075 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.810 2.302 -0.783 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.085 1.502 -0.057 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.090 0.753 -0.696 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.169 0.806 -2.096 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.278 1.590 -2.828 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.702 2.338 -2.177 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.840 3.132 -0.061 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.893 1.827 0.311 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.190 2.758 -0.410 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.575 3.106 -1.277 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.457 1.224 1.283 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 6.059 2.634 -0.431 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.271 1.567 -0.211 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.600 0.098 -0.347 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.939 -0.322 -0.744 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 8.009 -0.148 0.238 0.00 0.00 +0.113 C ATOM 27 C LIG 1 9.272 0.511 -0.343 0.00 0.00 +0.175 C ATOM 28 O LIG 1 9.769 -0.114 -1.531 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 8.748 -0.686 -2.359 0.00 0.00 +0.175 C ATOM 30 C LIG 1 7.343 -0.101 -2.126 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -2.312 -4.856 0.908 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -1.851 -6.065 0.368 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -1.949 -7.244 1.108 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.480 -7.216 2.397 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.904 -6.009 2.955 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -2.812 -4.827 2.217 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.960 1.640 0.160 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -4.693 2.057 -0.407 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.730 2.295 1.346 0.00 0.00 +0.265 C ATOM 40 O LIG 1 -3.050 1.842 2.260 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.369 3.621 1.407 0.00 0.00 +0.147 A ATOM 42 N LIG 1 -5.202 4.061 0.440 0.00 0.00 -0.162 NA ATOM 43 N LIG 1 -5.536 5.318 0.834 0.00 0.00 -0.211 N ATOM 44 C LIG 1 -4.956 5.676 2.021 0.00 0.00 +0.115 A ATOM 45 C LIG 1 -4.196 4.603 2.417 0.00 0.00 +0.054 A BRANCH 43 46 ATOM 46 C LIG 1 -6.454 6.132 0.037 0.00 0.00 +0.464 C ATOM 47 F LIG 1 -5.867 6.564 -1.111 0.00 0.00 -0.183 F ATOM 48 F LIG 1 -6.853 7.248 0.709 0.00 0.00 -0.183 F ENDBRANCH 43 46 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 49 ATOM 49 C LIG 1 -5.206 -3.095 0.714 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -5.666 -3.580 -0.655 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 11