REMARK Name = BDB024133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.716 0.398 0.916 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.569 -0.785 -0.032 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.883 -0.609 -1.393 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.764 -1.665 -2.297 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.340 -2.915 -1.856 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.046 -3.113 -0.509 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.166 -2.059 0.400 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.084 0.312 2.242 0.00 0.00 +0.240 C ATOM 9 N LIG 1 1.440 0.230 2.296 0.00 0.00 -0.269 N ATOM 10 H LIG 1 1.778 0.095 3.242 0.00 0.00 +0.156 HD ATOM 11 O LIG 1 -0.502 0.342 3.335 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 C LIG 1 2.497 0.268 1.394 0.00 0.00 +0.125 A ATOM 13 N LIG 1 3.674 -0.015 1.988 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 4.796 -0.020 1.223 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.821 0.263 -0.135 0.00 0.00 +0.003 A ATOM 16 C LIG 1 3.595 0.572 -0.720 0.00 0.00 +0.013 A ATOM 17 C LIG 1 2.424 0.583 0.049 0.00 0.00 +0.044 A BRANCH 15 18 ATOM 18 C LIG 1 6.043 0.239 -0.916 0.00 0.00 +0.021 A ATOM 19 C LIG 1 7.316 0.417 -0.415 0.00 0.00 +0.122 A ATOM 20 N LIG 1 8.176 0.334 -1.482 0.00 0.00 -0.211 N ATOM 21 N LIG 1 7.536 0.112 -2.655 0.00 0.00 -0.174 NA ATOM 22 C LIG 1 6.248 0.057 -2.305 0.00 0.00 +0.143 A BRANCH 20 23 ATOM 23 C LIG 1 9.628 0.464 -1.428 0.00 0.00 +0.464 C ATOM 24 F LIG 1 9.990 1.680 -0.934 0.00 0.00 -0.183 F ATOM 25 F LIG 1 10.169 -0.467 -0.595 0.00 0.00 -0.183 F ENDBRANCH 20 23 ENDBRANCH 15 18 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 26 ATOM 26 N LIG 1 -2.144 0.750 1.187 0.00 0.00 -0.301 NA ATOM 27 H LIG 1 -2.125 1.411 1.968 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.978 -0.393 1.600 0.00 0.00 +0.089 C BRANCH 28 30 ATOM 29 C LIG 1 -4.488 1.050 3.110 0.00 0.00 +0.014 C ATOM 30 C LIG 1 -4.429 -0.016 2.010 0.00 0.00 +0.030 C BRANCH 30 31 ATOM 31 C LIG 1 -5.309 0.341 0.819 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -5.120 1.521 0.085 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.936 1.823 -1.009 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -6.955 0.947 -1.386 0.00 0.00 +0.052 A ATOM 35 C LIG 1 -7.155 -0.233 -0.665 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -6.337 -0.533 0.429 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 C LIG 1 -7.790 1.254 -2.510 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -8.466 1.503 -3.421 0.00 0.00 -0.191 NA ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 10