REMARK Name = BDB041775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.930 0.249 0.063 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.338 -0.294 1.445 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.208 0.660 2.312 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -2.269 0.461 3.533 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.047 1.604 1.685 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.927 1.757 0.299 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.621 2.578 -0.592 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.560 2.050 -1.852 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.497 1.244 -1.804 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.032 1.069 -0.490 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.165 2.073 -1.280 0.00 0.00 -0.030 A ATOM 12 C LIG 1 1.052 1.226 -1.156 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.281 1.177 0.025 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.664 2.004 1.093 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.778 2.844 0.983 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.527 2.878 -0.195 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.976 2.075 -2.553 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.435 -0.234 -3.260 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.827 0.912 -2.618 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.487 0.789 -1.854 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.450 -0.298 -3.994 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.789 -2.639 -3.317 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.285 -1.438 -2.961 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.643 -1.280 -2.323 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.610 -0.593 -1.021 0.00 0.00 -0.290 NA ATOM 26 C LIG 1 4.961 -1.391 0.066 0.00 0.00 +0.085 C ATOM 27 C LIG 1 4.745 -0.430 1.255 0.00 0.00 +0.179 C ATOM 28 O LIG 1 6.090 -0.201 1.768 0.00 0.00 -0.374 OA ATOM 29 C LIG 1 6.932 -1.006 0.903 0.00 0.00 +0.134 C ATOM 30 C LIG 1 6.087 -2.232 0.632 0.00 0.00 +0.054 C ATOM 31 C LIG 1 6.978 -0.338 -0.483 0.00 0.00 +0.116 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.155 3.883 -0.423 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.656 4.741 0.567 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -4.155 6.040 0.681 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.136 6.494 -0.200 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.612 5.656 -1.208 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.116 4.357 -1.329 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -2.101 -1.549 1.349 0.00 0.00 -0.297 N ATOM 39 H LIG 1 -3.075 -1.579 1.647 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -1.506 -2.759 1.038 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -0.317 -2.852 0.746 0.00 0.00 -0.267 OA BRANCH 40 42 ATOM 42 C LIG 1 -2.443 -3.947 1.083 0.00 0.00 +0.216 A ATOM 43 N LIG 1 -1.939 -5.163 0.799 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -2.808 -6.206 0.839 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -4.149 -6.028 1.151 0.00 0.00 +0.052 A ATOM 46 C LIG 1 -4.557 -4.742 1.427 0.00 0.00 +0.115 A ATOM 47 N LIG 1 -3.732 -3.681 1.403 0.00 0.00 -0.232 NA BRANCH 44 48 ATOM 48 C LIG 1 -2.312 -7.608 0.516 0.00 0.00 +0.434 C ATOM 49 F LIG 1 -2.838 -8.086 -0.651 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -0.959 -7.718 0.395 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -2.675 -8.512 1.473 0.00 0.00 -0.164 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -4.180 2.084 2.484 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -5.349 1.107 2.443 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11