REMARK Name = BDB062078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.624 -0.939 -0.108 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -2.191 -1.811 0.151 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -1.818 0.174 -0.008 0.00 0.00 +0.307 C ATOM 4 N LIG 1 -0.455 -0.108 -0.013 0.00 0.00 -0.282 N ATOM 5 C LIG 1 0.138 -1.389 -0.425 0.00 0.00 +0.128 C ATOM 6 C LIG 1 1.584 -1.257 -0.920 0.00 0.00 +0.127 C ATOM 7 N LIG 1 2.440 -0.547 0.030 0.00 0.00 -0.294 N ATOM 8 C LIG 1 3.802 -0.827 0.027 0.00 0.00 +0.249 C ATOM 9 O LIG 1 4.333 -1.593 -0.775 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.810 0.525 0.813 0.00 0.00 +0.127 C ATOM 11 C LIG 1 0.478 0.998 0.214 0.00 0.00 +0.128 C ATOM 12 O LIG 1 -2.227 1.327 0.097 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 4.677 -0.160 1.004 0.00 0.00 +0.072 A ATOM 14 C LIG 1 4.516 -0.373 2.369 0.00 0.00 +0.135 A ATOM 15 F LIG 1 3.545 -1.172 2.835 0.00 0.00 -0.205 F ATOM 16 C LIG 1 5.366 0.246 3.280 0.00 0.00 +0.039 A ATOM 17 C LIG 1 6.397 1.069 2.820 0.00 0.00 +0.007 A ATOM 18 C LIG 1 6.600 1.263 1.443 0.00 0.00 -0.041 A ATOM 19 C LIG 1 5.720 0.649 0.537 0.00 0.00 +0.020 A BRANCH 18 20 ATOM 20 C LIG 1 7.714 2.171 0.968 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 C LIG 1 8.444 1.671 -0.271 0.00 0.00 +0.074 A ATOM 22 C LIG 1 9.412 0.549 -0.165 0.00 0.00 +0.011 A ATOM 23 C LIG 1 10.040 0.139 -1.340 0.00 0.00 +0.050 A ATOM 24 C LIG 1 10.965 -0.912 -1.326 0.00 0.00 +0.014 A ATOM 25 C LIG 1 11.261 -1.558 -0.127 0.00 0.00 +0.001 A ATOM 26 C LIG 1 10.637 -1.153 1.052 0.00 0.00 +0.001 A ATOM 27 C LIG 1 9.723 0.826 -2.602 0.00 0.00 +0.272 A ATOM 28 O LIG 1 10.259 0.507 -3.657 0.00 0.00 -0.266 OA ATOM 29 N LIG 1 8.801 1.841 -2.522 0.00 0.00 -0.242 N ATOM 30 H LIG 1 8.567 2.322 -3.385 0.00 0.00 +0.192 HD ATOM 31 C LIG 1 9.715 -0.101 1.037 0.00 0.00 +0.010 A ATOM 32 N LIG 1 8.170 2.266 -1.396 0.00 0.00 -0.175 NA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 8 13 BRANCH 1 36 ATOM 33 C LIG 1 -6.813 -1.189 -0.575 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -6.048 -2.316 -0.261 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -4.662 -2.205 -0.108 0.00 0.00 +0.024 A ATOM 36 C LIG 1 -4.024 -0.969 -0.270 0.00 0.00 +0.035 A ATOM 37 C LIG 1 -4.789 0.148 -0.614 0.00 0.00 +0.024 A ATOM 38 C LIG 1 -6.177 0.042 -0.769 0.00 0.00 +0.015 A BRANCH 33 41 ATOM 39 N LIG 1 -9.033 -0.262 -0.296 0.00 0.00 -0.281 N ATOM 40 H LIG 1 -8.522 0.471 0.174 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 -8.289 -1.346 -0.727 0.00 0.00 +0.248 C ATOM 42 O LIG 1 -8.710 -2.407 -1.171 0.00 0.00 -0.270 OA BRANCH 39 45 ATOM 43 C LIG 1 -10.182 2.115 0.913 0.00 0.00 +0.045 C ATOM 44 C LIG 1 -11.010 1.059 0.230 0.00 0.00 -0.029 A ATOM 45 C LIG 1 -10.438 -0.096 -0.351 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -11.279 -1.027 -0.972 0.00 0.00 +0.023 A ATOM 47 C LIG 1 -12.662 -0.831 -1.016 0.00 0.00 +0.002 A ATOM 48 C LIG 1 -13.225 0.301 -0.441 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -12.404 1.241 0.177 0.00 0.00 +0.005 A ENDBRANCH 39 45 ENDBRANCH 33 41 ENDBRANCH 1 36 TORSDOF 6