REMARK Name = BDB041756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.888 1.428 -1.181 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.219 2.416 -0.441 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.252 2.171 0.525 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.660 3.440 0.761 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.254 4.391 0.028 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 0.477 3.835 1.633 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.043 0.770 1.010 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -1.210 -0.180 -0.192 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.377 3.799 -0.452 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -2.557 0.085 -0.912 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -3.246 -0.857 -1.318 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.272 0.669 1.755 0.00 0.00 -0.036 A ATOM 13 C LIG 1 1.498 0.465 1.099 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.696 0.306 1.810 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.675 0.392 3.200 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.470 0.610 3.871 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.279 0.738 3.158 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.852 0.030 1.051 0.00 0.00 -0.282 N ATOM 19 H LIG 1 3.702 -0.060 0.054 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 5.138 -0.129 1.515 0.00 0.00 +0.241 C ATOM 21 O LIG 1 5.553 0.060 2.650 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 6.107 -0.518 0.462 0.00 0.00 +0.074 C ATOM 23 C LIG 1 5.834 -1.458 -0.454 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 6.871 -1.831 -1.433 0.00 0.00 +0.332 C ATOM 25 O LIG 1 7.972 -1.315 -1.522 0.00 0.00 -0.246 OA BRANCH 24 26 ATOM 26 O LIG 1 6.377 -2.829 -2.205 0.00 0.00 -0.465 OA ATOM 27 C LIG 1 7.290 -3.288 -3.204 0.00 0.00 +0.280 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 28 ATOM 28 C LIG 1 -3.530 4.601 -0.675 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -4.818 4.082 -0.483 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -5.936 4.901 -0.667 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -5.772 6.239 -1.021 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.492 6.769 -1.178 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.372 5.957 -0.994 0.00 0.00 +0.028 A ENDBRANCH 9 28 BRANCH 8 34 ATOM 34 N LIG 1 -1.149 -1.600 0.183 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -2.047 -2.046 0.336 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -0.114 -2.405 -0.247 0.00 0.00 +0.245 C ATOM 37 O LIG 1 0.869 -1.988 -0.852 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -0.254 -3.860 0.035 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -0.972 -4.330 1.143 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -1.084 -5.711 1.387 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -0.447 -6.609 0.516 0.00 0.00 +0.012 A ATOM 42 C LIG 1 0.281 -6.141 -0.579 0.00 0.00 +0.001 A ATOM 43 C LIG 1 0.381 -4.770 -0.817 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -1.838 -6.217 2.592 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -1.041 -6.340 3.687 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.403 -7.440 2.395 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -2.858 -5.392 2.961 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 8 34 BRANCH 1 49 ATOM 48 C LIG 1 -2.966 1.396 -3.655 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -3.726 1.657 -2.359 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 10