REMARK Name = BDB021243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.701 -0.946 0.118 0.00 0.00 +0.044 A ATOM 2 C LIG 1 0.012 -1.830 0.996 0.00 0.00 +0.151 A ATOM 3 N LIG 1 -1.329 -2.037 0.738 0.00 0.00 -0.270 N ATOM 4 C LIG 1 -1.777 -2.964 1.650 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -0.690 -3.234 2.450 0.00 0.00 +0.159 A ATOM 6 C LIG 1 -2.010 -1.391 -0.311 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.364 -0.591 -1.116 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 0.411 -2.521 2.047 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 -0.020 -0.390 -0.878 0.00 0.00 +0.126 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 1.750 0.829 2.294 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.641 0.234 1.236 0.00 0.00 -0.042 A ATOM 12 C LIG 1 2.137 -0.609 0.223 0.00 0.00 -0.007 A ATOM 13 C LIG 1 3.020 -1.151 -0.722 0.00 0.00 +0.047 A ATOM 14 C LIG 1 4.380 -0.863 -0.661 0.00 0.00 +0.128 A ATOM 15 F LIG 1 5.192 -1.415 -1.574 0.00 0.00 -0.205 F ATOM 16 C LIG 1 4.903 -0.039 0.335 0.00 0.00 +0.002 A ATOM 17 C LIG 1 4.022 0.500 1.285 0.00 0.00 +0.011 A BRANCH 16 18 ATOM 18 C LIG 1 6.382 0.263 0.383 0.00 0.00 +0.121 C BRANCH 18 19 ATOM 19 N LIG 1 6.798 1.314 -0.562 0.00 0.00 -0.304 NA ATOM 20 C LIG 1 8.257 1.320 -0.690 0.00 0.00 +0.104 C ATOM 21 C LIG 1 6.330 2.639 -0.156 0.00 0.00 +0.104 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 1 12 BRANCH 5 22 ATOM 22 C LIG 1 -0.639 -4.131 3.564 0.00 0.00 +0.121 C ATOM 23 N LIG 1 -0.637 -4.860 4.468 0.00 0.00 -0.189 NA ENDBRANCH 5 22 BRANCH 6 24 ATOM 24 N LIG 1 -3.357 -1.595 -0.515 0.00 0.00 -0.310 N ATOM 25 H LIG 1 -3.604 -1.188 -1.416 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -4.320 -1.184 0.504 0.00 0.00 +0.143 C BRANCH 26 27 ATOM 27 C LIG 1 -5.494 -0.488 -0.121 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -5.399 0.787 -0.674 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -4.225 1.680 -0.836 0.00 0.00 +0.080 C ATOM 30 C LIG 1 -4.945 2.972 -1.220 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -6.241 2.641 -1.770 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 -6.502 1.396 -1.261 0.00 0.00 +0.124 A ATOM 33 C LIG 1 -7.734 0.779 -1.333 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -7.856 -0.495 -0.778 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -6.748 -1.111 -0.181 0.00 0.00 +0.129 A ATOM 36 F LIG 1 -6.904 -2.337 0.340 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 7