REMARK Name = BDB042926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.887 0.249 2.067 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.641 0.919 1.679 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.757 -0.200 1.128 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.498 -0.181 -0.394 0.00 0.00 +0.094 C ATOM 5 N LIG 1 0.955 -0.061 -0.161 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.756 -0.012 1.298 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -1.364 -1.494 1.661 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.856 -1.169 1.732 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -5.318 0.498 2.434 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -4.023 1.005 2.264 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -3.847 2.348 2.321 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -4.938 3.101 2.532 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -6.192 2.644 2.685 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -6.387 1.313 2.639 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -5.525 -0.874 2.436 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -7.315 -1.573 0.979 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -6.818 -1.297 2.258 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -7.614 -1.528 3.385 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -8.916 -2.003 3.222 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -9.401 -2.264 1.941 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -10.645 -2.737 1.796 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -8.610 -2.068 0.816 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -6.609 -0.297 -1.025 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.456 -1.422 -0.207 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -5.647 -2.323 -0.420 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -7.553 0.812 -0.748 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -8.803 0.705 -1.622 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.909 2.192 -0.893 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -4.394 0.171 -2.064 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -5.835 -0.276 -2.270 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 1.711 -1.263 -0.591 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 1.640 -1.465 -2.147 0.00 0.00 -0.000 C ATOM 33 C LIG 1 1.939 -0.222 -2.994 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.497 -2.640 -2.629 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.160 -1.239 -0.018 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.037 -0.048 -0.422 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.177 0.165 0.591 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 6.193 1.174 0.261 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 5.655 2.378 -0.364 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 7.425 0.683 -0.394 0.00 0.00 +0.062 C ATOM 41 C LIG 1 7.189 -0.115 -1.682 0.00 0.00 +0.024 C BRANCH 40 42 ATOM 42 C LIG 1 8.265 -0.129 0.613 0.00 0.00 +0.114 C BRANCH 42 43 ATOM 43 C LIG 1 9.722 -0.204 0.197 0.00 0.00 +0.217 C ATOM 44 N LIG 1 10.528 0.912 0.396 0.00 0.00 -0.308 N ATOM 45 C LIG 1 10.155 2.082 1.180 0.00 0.00 +0.131 C ATOM 46 C LIG 1 11.938 0.809 0.057 0.00 0.00 +0.131 C ATOM 47 O LIG 1 10.146 -1.238 -0.326 0.00 0.00 -0.276 OA ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15