REMARK Name = BDB021235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.851 -0.043 -3.543 0.00 0.00 +0.159 A ATOM 2 N LIG 1 0.587 -0.097 -3.013 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 0.754 -0.403 -1.738 0.00 0.00 +0.151 A ATOM 4 N LIG 1 2.093 -0.556 -1.433 0.00 0.00 -0.270 N ATOM 5 C LIG 1 2.555 -0.882 -0.140 0.00 0.00 +0.202 A ATOM 6 N LIG 1 1.692 -1.026 0.828 0.00 0.00 -0.223 NA ATOM 7 C LIG 1 0.353 -0.869 0.537 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -0.176 -0.589 -0.673 0.00 0.00 +0.043 A ATOM 9 C LIG 1 2.803 -0.318 -2.588 0.00 0.00 +0.134 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.647 -0.453 -0.805 0.00 0.00 -0.013 A ATOM 11 C LIG 1 -2.519 -1.423 -0.288 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -3.903 -1.284 -0.424 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -4.448 -0.175 -1.085 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -3.580 0.787 -1.615 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -2.196 0.648 -1.477 0.00 0.00 +0.009 A BRANCH 13 16 ATOM 16 C LIG 1 -5.948 -0.035 -1.241 0.00 0.00 +0.119 C BRANCH 16 17 ATOM 17 N LIG 1 -6.663 0.031 0.043 0.00 0.00 -0.294 NA ATOM 18 C LIG 1 -8.128 -0.032 -0.144 0.00 0.00 +0.113 C ATOM 19 C LIG 1 -8.814 1.341 -0.086 0.00 0.00 +0.175 C ATOM 20 O LIG 1 -8.608 2.023 1.158 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -7.384 1.649 1.808 0.00 0.00 +0.175 C ATOM 22 C LIG 1 -6.288 1.241 0.812 0.00 0.00 +0.113 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 1 24 ATOM 23 N LIG 1 2.299 0.532 -6.031 0.00 0.00 -0.189 NA ATOM 24 C LIG 1 2.076 0.275 -4.920 0.00 0.00 +0.121 C ENDBRANCH 1 24 BRANCH 5 25 ATOM 25 N LIG 1 3.911 -1.029 0.060 0.00 0.00 -0.310 N ATOM 26 H LIG 1 4.473 -1.272 -0.747 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 4.426 -1.595 1.295 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 5.913 -1.398 1.349 0.00 0.00 +0.012 A ATOM 29 C LIG 1 6.490 -0.152 1.579 0.00 0.00 +0.005 A ATOM 30 C LIG 1 5.853 1.175 1.762 0.00 0.00 +0.080 C ATOM 31 C LIG 1 7.067 1.965 2.253 0.00 0.00 +0.234 C ATOM 32 O LIG 1 8.273 1.300 1.811 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 7.869 0.009 1.591 0.00 0.00 +0.124 A ATOM 34 C LIG 1 8.735 -1.044 1.375 0.00 0.00 +0.049 A ATOM 35 C LIG 1 8.181 -2.304 1.149 0.00 0.00 +0.042 A ATOM 36 C LIG 1 6.790 -2.470 1.137 0.00 0.00 +0.129 A ATOM 37 F LIG 1 6.295 -3.692 0.895 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 5 25 TORSDOF 7