REMARK Name = BDB042864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.326 0.882 -0.829 0.00 0.00 +0.280 A ATOM 2 C LIG 1 2.702 1.879 -0.064 0.00 0.00 +0.187 A ATOM 3 N LIG 1 3.239 3.120 -0.015 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 4.332 3.322 -0.770 0.00 0.00 +0.247 A ATOM 5 N LIG 1 4.924 2.406 -1.560 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 4.404 1.158 -1.596 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.493 1.636 0.621 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.360 1.483 -0.323 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.791 2.237 0.331 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -2.012 2.618 -0.549 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -2.870 2.263 0.600 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -1.813 1.363 1.112 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.108 3.335 1.138 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.127 2.610 1.667 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -4.138 1.561 0.306 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -5.313 2.591 0.256 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -5.445 3.360 1.578 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -5.237 3.585 -0.906 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -4.139 0.587 -0.900 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 C LIG 1 -5.384 -0.300 -1.119 0.00 0.00 +0.023 C BRANCH 20 21 ATOM 21 C LIG 1 -5.698 -1.461 -0.103 0.00 0.00 +0.016 C ATOM 22 C LIG 1 -6.579 -0.872 1.030 0.00 0.00 +0.027 C ATOM 23 C LIG 1 -4.420 -2.039 0.542 0.00 0.00 +0.027 C BRANCH 21 24 ATOM 24 N LIG 1 -6.467 -2.507 -0.859 0.00 0.00 -0.303 NA ATOM 25 C LIG 1 -7.306 -3.389 -0.042 0.00 0.00 +0.105 C ATOM 26 C LIG 1 -5.643 -3.346 -1.742 0.00 0.00 +0.105 C ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 2.803 -0.390 -0.942 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 4.383 -2.041 -0.077 0.00 0.00 +0.082 A ATOM 29 C LIG 1 3.207 -1.281 0.031 0.00 0.00 +0.143 A ATOM 30 C LIG 1 2.308 -1.552 1.071 0.00 0.00 +0.050 A ATOM 31 C LIG 1 2.582 -2.564 1.993 0.00 0.00 +0.042 A ATOM 32 C LIG 1 3.728 -3.334 1.846 0.00 0.00 +0.124 A ATOM 33 F LIG 1 3.968 -4.334 2.706 0.00 0.00 -0.205 F ATOM 34 C LIG 1 4.618 -3.099 0.807 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 6.521 -1.216 -1.068 0.00 0.00 -0.295 N ATOM 36 C LIG 1 5.292 -1.875 -1.215 0.00 0.00 +0.250 C ATOM 37 O LIG 1 4.895 -2.352 -2.278 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 7.222 -0.809 0.178 0.00 0.00 +0.070 C ATOM 39 C LIG 1 6.454 0.164 1.073 0.00 0.00 +0.028 C ATOM 40 C LIG 1 7.774 -1.985 0.983 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 8.274 -2.050 -2.614 0.00 0.00 +0.024 C ATOM 42 C LIG 1 7.249 -0.971 -2.319 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 12