REMARK Name = BDB034131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.077 0.165 -2.008 0.00 0.00 +0.247 C ATOM 2 N LIG 1 1.225 0.196 -1.513 0.00 0.00 -0.297 N ATOM 3 C LIG 1 1.580 0.581 -0.143 0.00 0.00 +0.111 C ATOM 4 C LIG 1 2.756 -0.239 0.376 0.00 0.00 +0.063 C ATOM 5 C LIG 1 3.998 -0.067 -0.510 0.00 0.00 +0.177 C ATOM 6 C LIG 1 3.639 0.237 -1.973 0.00 0.00 +0.063 C ATOM 7 C LIG 1 2.289 -0.353 -2.349 0.00 0.00 +0.111 C ATOM 8 O LIG 1 -0.395 -0.414 -3.043 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -3.303 0.839 -0.150 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -3.167 2.223 0.116 0.00 0.00 +0.124 A ATOM 11 C LIG 1 -2.032 2.915 -0.325 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -1.016 2.247 -1.008 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -1.135 0.881 -1.260 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.280 0.186 -0.862 0.00 0.00 +0.020 A BRANCH 9 18 ATOM 15 C LIG 1 -6.237 -2.298 -0.697 0.00 0.00 -0.006 C ATOM 16 C LIG 1 -6.743 -0.843 -0.565 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -5.629 0.168 -0.814 0.00 0.00 +0.008 C ATOM 18 C LIG 1 -4.558 0.085 0.286 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -4.328 -1.365 0.768 0.00 0.00 +0.008 C ATOM 20 C LIG 1 -4.759 -2.424 -0.248 0.00 0.00 +0.004 C BRANCH 15 22 ATOM 21 C LIG 1 -7.190 -3.336 1.476 0.00 0.00 +0.011 C ATOM 22 C LIG 1 -7.212 -3.361 -0.064 0.00 0.00 -0.035 C ATOM 23 C LIG 1 -6.825 -4.782 -0.532 0.00 0.00 +0.011 C ATOM 24 C LIG 1 -8.663 -3.110 -0.531 0.00 0.00 +0.011 C ENDBRANCH 15 22 ENDBRANCH 9 18 BRANCH 10 25 ATOM 25 O LIG 1 -4.216 2.812 0.771 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.037 4.110 1.343 0.00 0.00 +0.188 C ATOM 27 C LIG 1 -5.037 4.269 2.503 0.00 0.00 +0.125 C ATOM 28 N LIG 1 -5.884 5.436 2.196 0.00 0.00 -0.312 NA ATOM 29 H LIG 1 -5.430 6.274 2.560 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 -5.886 5.504 0.732 0.00 0.00 +0.084 C ATOM 31 C LIG 1 -4.451 5.192 0.351 0.00 0.00 +0.061 C ENDBRANCH 25 26 ENDBRANCH 10 25 ENDBRANCH 1 13 BRANCH 5 32 ATOM 32 O LIG 1 4.758 1.027 0.041 0.00 0.00 -0.486 OA BRANCH 32 33 ATOM 33 C LIG 1 6.081 1.017 -0.314 0.00 0.00 +0.161 A ATOM 34 C LIG 1 6.577 2.091 -1.042 0.00 0.00 +0.200 A ATOM 35 F LIG 1 5.760 3.079 -1.437 0.00 0.00 -0.199 F ATOM 36 C LIG 1 7.920 2.127 -1.375 0.00 0.00 +0.164 A ATOM 37 F LIG 1 8.408 3.144 -2.101 0.00 0.00 -0.202 F ATOM 38 C LIG 1 8.779 1.107 -0.968 0.00 0.00 +0.064 A ATOM 39 C LIG 1 8.318 0.027 -0.195 0.00 0.00 +0.036 A ATOM 40 C LIG 1 6.947 0.004 0.121 0.00 0.00 +0.072 A BRANCH 39 41 ATOM 41 N LIG 1 9.213 -0.982 0.190 0.00 0.00 -0.327 N ATOM 42 C LIG 1 10.389 -0.509 0.964 0.00 0.00 +0.120 C ATOM 43 C LIG 1 11.443 -1.631 1.118 0.00 0.00 +0.100 C ATOM 44 N LIG 1 10.903 -2.889 1.669 0.00 0.00 -0.313 NA ATOM 45 H LIG 1 10.538 -2.697 2.602 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 9.780 -3.324 0.815 0.00 0.00 +0.100 C ATOM 47 C LIG 1 8.665 -2.262 0.687 0.00 0.00 +0.120 C ENDBRANCH 39 41 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8