REMARK Name = BDB041871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.924 0.233 1.583 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.721 0.720 0.355 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -5.038 -0.096 0.256 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -6.131 0.470 0.158 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.900 -1.505 0.233 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.712 -2.013 0.792 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.233 -3.322 0.855 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.292 -3.436 1.837 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.977 -2.179 2.149 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.803 -1.248 1.500 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.693 1.294 0.779 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.602 0.770 0.637 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.515 0.787 1.706 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.100 1.340 2.929 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.184 1.864 3.079 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.075 1.843 2.010 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.669 1.266 -0.375 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 4.066 0.944 -0.034 0.00 0.00 +0.244 C ATOM 19 N LIG 1 2.803 0.379 -0.112 0.00 0.00 -0.296 N ATOM 20 C LIG 1 2.515 -1.053 -0.125 0.00 0.00 +0.132 C ATOM 21 O LIG 1 4.294 2.133 -0.250 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.239 -0.491 1.546 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.216 0.063 0.319 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.334 -0.003 -0.727 0.00 0.00 +0.088 C ATOM 25 C LIG 1 6.113 -1.354 -1.432 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 7.693 0.200 -0.129 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 7.750 1.531 0.519 0.00 0.00 +0.106 C BRANCH 26 28 ATOM 28 C LIG 1 8.889 0.147 -1.019 0.00 0.00 +0.108 C ATOM 29 C LIG 1 8.690 0.404 -2.512 0.00 0.00 +0.181 C ATOM 30 O LIG 1 9.034 -0.968 -2.840 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 9.263 -1.274 -1.438 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -3.474 -4.431 -0.002 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.192 -5.728 0.453 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -3.404 -6.825 -0.384 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.875 -6.634 -1.682 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.122 -5.344 -2.151 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.913 -4.242 -1.317 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -4.023 2.144 0.422 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -4.855 2.459 0.919 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.462 3.064 -0.432 0.00 0.00 +0.265 C ATOM 41 O LIG 1 -2.591 2.789 -1.252 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.018 4.418 -0.280 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -5.002 4.694 0.603 0.00 0.00 -0.160 NA ATOM 44 N LIG 1 -5.237 6.028 0.443 0.00 0.00 -0.178 N ATOM 45 C LIG 1 -4.427 6.591 -0.512 0.00 0.00 +0.118 A ATOM 46 C LIG 1 -3.633 5.580 -0.995 0.00 0.00 +0.054 A BRANCH 44 47 ATOM 47 C LIG 1 -6.266 6.730 1.229 0.00 0.00 +0.506 C ATOM 48 F LIG 1 -7.519 6.324 0.896 0.00 0.00 -0.149 F ATOM 49 F LIG 1 -6.225 8.077 1.026 0.00 0.00 -0.149 F ATOM 50 F LIG 1 -6.113 6.534 2.565 0.00 0.00 -0.149 F ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 51 ATOM 51 C LIG 1 -6.139 -2.288 0.133 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.824 -2.187 -1.225 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 12