REMARK Name = BDB020763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.872 0.628 -0.225 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.153 -0.656 -0.228 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.752 -1.727 -1.107 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.981 -0.769 0.524 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.423 0.381 1.244 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.753 1.609 1.229 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -1.442 2.510 2.022 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -2.559 1.829 2.554 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -2.534 0.549 2.053 0.00 0.00 +0.092 A ATOM 10 C LIG 1 0.441 1.699 0.463 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -1.038 3.882 2.247 0.00 0.00 -0.008 A ATOM 12 C LIG 1 -1.085 4.837 1.249 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -1.530 4.759 -0.170 0.00 0.00 +0.058 C ATOM 14 C LIG 1 -1.716 6.260 -0.467 0.00 0.00 +0.107 C ATOM 15 N LIG 1 -0.770 6.977 0.383 0.00 0.00 -0.329 N ATOM 16 H LIG 1 -0.954 7.929 0.677 0.00 0.00 +0.147 HD ATOM 17 C LIG 1 -0.695 6.141 1.528 0.00 0.00 +0.122 A ATOM 18 N LIG 1 -0.301 6.572 2.727 0.00 0.00 -0.240 NA ATOM 19 C LIG 1 -0.266 5.629 3.697 0.00 0.00 +0.113 A ATOM 20 C LIG 1 -0.618 4.294 3.512 0.00 0.00 +0.028 A ENDBRANCH 7 11 BRANCH 1 23 ATOM 21 N LIG 1 3.224 0.244 -0.349 0.00 0.00 -0.307 N ATOM 22 H LIG 1 3.110 -0.055 0.615 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 2.150 0.839 -0.961 0.00 0.00 +0.245 C ATOM 24 O LIG 1 2.201 1.501 -1.989 0.00 0.00 -0.270 OA BRANCH 21 25 ATOM 25 C LIG 1 4.572 0.506 -0.800 0.00 0.00 +0.149 C BRANCH 25 27 ATOM 26 C LIG 1 6.108 -1.440 -1.272 0.00 0.00 +0.132 A ATOM 27 C LIG 1 5.470 -0.623 -0.412 0.00 0.00 +0.075 A ATOM 28 C LIG 1 5.724 -0.821 1.045 0.00 0.00 +0.257 A ATOM 29 O LIG 1 5.181 -0.123 1.897 0.00 0.00 -0.267 OA ATOM 30 N LIG 1 6.580 -1.838 1.391 0.00 0.00 -0.326 N ATOM 31 H LIG 1 6.732 -1.955 2.386 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 7.178 -2.694 0.497 0.00 0.00 +0.019 A ATOM 33 C LIG 1 8.042 -3.778 1.058 0.00 0.00 +0.063 C ATOM 34 C LIG 1 6.949 -2.524 -0.814 0.00 0.00 +0.067 A BRANCH 26 36 ATOM 35 C LIG 1 6.998 -0.679 -3.274 0.00 0.00 +0.277 C ATOM 36 O LIG 1 5.926 -1.373 -2.637 0.00 0.00 -0.495 OA ENDBRANCH 26 36 ENDBRANCH 25 27 ENDBRANCH 21 25 ENDBRANCH 1 23 BRANCH 4 37 ATOM 37 C LIG 1 -1.783 -2.078 0.638 0.00 0.00 +0.101 C ATOM 38 C LIG 1 -1.576 -2.667 2.050 0.00 0.00 +0.031 C BRANCH 37 39 ATOM 39 N LIG 1 -3.206 -1.936 0.236 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 -3.320 -1.532 -1.186 0.00 0.00 +0.100 C ATOM 41 C LIG 1 -4.786 -1.396 -1.659 0.00 0.00 +0.100 C ATOM 42 N LIG 1 -5.565 -2.630 -1.446 0.00 0.00 -0.292 NA ATOM 43 C LIG 1 -5.453 -3.032 -0.031 0.00 0.00 +0.100 C ATOM 44 C LIG 1 -3.986 -3.175 0.434 0.00 0.00 +0.100 C BRANCH 42 45 ATOM 45 C LIG 1 -6.995 -2.455 -1.821 0.00 0.00 +0.198 C BRANCH 45 46 ATOM 46 C LIG 1 -7.336 -2.071 -3.275 0.00 0.00 +0.402 C ATOM 47 F LIG 1 -8.675 -2.129 -3.469 0.00 0.00 -0.169 F ATOM 48 F LIG 1 -6.947 -0.808 -3.565 0.00 0.00 -0.169 F ATOM 49 F LIG 1 -6.762 -2.902 -4.170 0.00 0.00 -0.169 F ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 37 39 ENDBRANCH 4 37 TORSDOF 9