REMARK Name = BDB037757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.564 -0.108 0.445 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.762 -0.321 0.011 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.864 0.626 -0.305 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.986 -0.126 -1.054 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -3.271 -1.528 -0.455 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -2.163 -2.338 -0.132 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -4.437 -1.925 -0.344 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.923 -1.692 -0.016 0.00 0.00 +0.135 A ATOM 9 N LIG 1 0.352 -2.223 0.153 0.00 0.00 -0.218 N ATOM 10 N LIG 1 1.199 -1.275 0.650 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.265 1.291 1.008 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.192 2.696 1.098 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.563 3.361 2.268 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -3.015 2.629 3.356 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.372 3.265 4.480 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.105 1.245 3.295 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.734 0.578 2.125 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 0.892 -3.473 -0.261 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.298 -4.209 -1.294 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.867 -5.416 -1.709 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.035 -5.883 -1.107 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.648 -5.139 -0.101 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.086 -3.932 0.317 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -4.248 0.614 -1.135 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -5.081 0.097 -0.870 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.350 1.794 -1.830 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.398 2.309 -2.405 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.696 2.427 -1.872 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.635 2.240 -0.847 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.896 2.856 -0.915 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -8.194 3.679 -2.012 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.254 3.881 -3.024 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.008 3.259 -2.953 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.899 2.671 0.199 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -10.191 2.752 -0.226 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.765 3.608 1.176 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.786 1.463 0.818 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -2.455 -3.651 0.457 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -2.813 -3.555 1.935 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.246 1.199 0.721 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.541 2.056 0.721 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.676 1.001 0.647 0.00 0.00 -0.306 N ATOM 43 H LIG 1 2.975 0.048 0.811 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.159 3.222 0.754 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 5.813 2.592 1.337 0.00 0.00 +0.019 C ATOM 46 C LIG 1 4.994 1.691 0.761 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 5.428 0.393 0.113 0.00 0.00 +0.125 C BRANCH 47 48 ATOM 48 N LIG 1 6.881 0.260 -0.074 0.00 0.00 -0.288 NA ATOM 49 C LIG 1 7.279 -1.043 -0.716 0.00 0.00 +0.085 C ATOM 50 C LIG 1 6.981 -0.405 -2.099 0.00 0.00 +0.042 C ATOM 51 C LIG 1 8.794 -1.245 -0.516 0.00 0.00 +0.178 C ATOM 52 O LIG 1 9.548 -0.254 -1.248 0.00 0.00 -0.377 OA ATOM 53 C LIG 1 8.908 1.041 -1.260 0.00 0.00 +0.178 C ATOM 54 C LIG 1 7.376 0.896 -1.349 0.00 0.00 +0.085 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11