REMARK Name = BDB042840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.414 2.795 0.008 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.023 2.773 0.181 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -0.284 3.727 -0.434 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -0.945 4.615 -1.193 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -2.274 4.644 -1.398 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.026 3.706 -0.793 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.331 1.867 0.960 0.00 0.00 -0.310 N ATOM 8 C LIG 1 1.130 1.777 0.827 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.474 0.397 1.397 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.908 0.192 1.956 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.292 -0.286 0.616 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.897 -0.661 0.333 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.295 0.025 2.283 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.888 0.651 1.544 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.288 -1.379 0.596 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 3.905 -2.716 1.341 0.00 0.00 -0.000 C ATOM 17 C LIG 1 5.014 -3.344 2.193 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.425 -3.773 0.329 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.664 -0.789 1.016 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 6.166 0.416 0.195 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 6.935 0.040 -1.084 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 6.162 -0.696 -2.094 0.00 0.00 -0.308 NA ATOM 23 C LIG 1 7.054 -1.234 -3.123 0.00 0.00 +0.104 C ATOM 24 C LIG 1 5.146 0.155 -2.720 0.00 0.00 +0.104 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 25 ATOM 25 O LIG 1 -3.186 1.804 0.582 0.00 0.00 -0.434 OA BRANCH 25 27 ATOM 26 C LIG 1 -5.389 0.951 0.769 0.00 0.00 +0.082 A ATOM 27 C LIG 1 -4.508 2.040 0.876 0.00 0.00 +0.143 A ATOM 28 C LIG 1 -4.982 3.256 1.381 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -6.324 3.381 1.752 0.00 0.00 +0.042 A ATOM 30 C LIG 1 -7.174 2.283 1.657 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -8.451 2.405 2.044 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -6.717 1.060 1.190 0.00 0.00 +0.055 A BRANCH 26 34 ATOM 33 N LIG 1 -4.904 -0.809 -0.935 0.00 0.00 -0.295 N ATOM 34 C LIG 1 -4.874 -0.371 0.393 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -4.416 -1.042 1.320 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 -5.523 -0.141 -2.106 0.00 0.00 +0.070 C ATOM 37 C LIG 1 -7.041 -0.004 -2.010 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -4.855 1.179 -2.481 0.00 0.00 +0.028 C ENDBRANCH 33 36 BRANCH 33 40 ATOM 39 C LIG 1 -5.393 -3.232 -1.117 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -4.337 -2.139 -1.182 0.00 0.00 +0.105 C ENDBRANCH 33 40 ENDBRANCH 26 34 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 12