REMARK Name = BDB040654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.031 -0.226 -0.224 0.00 0.00 -0.015 A ATOM 2 C LIG 1 3.001 0.800 0.735 0.00 0.00 +0.012 A ATOM 3 C LIG 1 1.930 0.866 1.614 0.00 0.00 -0.041 A ATOM 4 C LIG 1 1.673 1.902 2.665 0.00 0.00 +0.038 C ATOM 5 C LIG 1 0.596 1.218 3.524 0.00 0.00 +0.045 C ATOM 6 C LIG 1 -0.159 0.266 2.586 0.00 0.00 +0.138 C ATOM 7 C LIG 1 -1.439 0.880 2.002 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -1.529 1.942 1.403 0.00 0.00 -0.272 OA ATOM 9 N LIG 1 -2.466 0.015 2.268 0.00 0.00 -0.215 N ATOM 10 C LIG 1 -2.019 -1.073 2.950 0.00 0.00 +0.310 C ATOM 11 O LIG 1 -2.662 -2.070 3.234 0.00 0.00 -0.252 OA ATOM 12 N LIG 1 -0.690 -0.891 3.254 0.00 0.00 -0.281 N ATOM 13 H LIG 1 -0.135 -1.671 3.578 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 0.881 -0.058 1.552 0.00 0.00 -0.012 A ATOM 15 C LIG 1 0.888 -1.071 0.606 0.00 0.00 +0.007 A ATOM 16 C LIG 1 1.971 -1.155 -0.276 0.00 0.00 +0.009 A ENDROOT BRANCH 1 20 ATOM 17 N LIG 1 5.758 0.189 -2.548 0.00 0.00 -0.268 N ATOM 18 N LIG 1 5.709 -1.152 -2.611 0.00 0.00 -0.179 NA ATOM 19 C LIG 1 4.720 -1.470 -1.771 0.00 0.00 +0.142 A ATOM 20 C LIG 1 4.133 -0.336 -1.162 0.00 0.00 +0.020 A ATOM 21 C LIG 1 4.830 0.726 -1.700 0.00 0.00 +0.117 A BRANCH 17 22 ATOM 22 C LIG 1 6.692 0.922 -3.387 0.00 0.00 +0.186 C BRANCH 22 26 ATOM 23 C LIG 1 9.475 -0.621 -0.292 0.00 0.00 +0.105 C ATOM 24 N LIG 1 9.501 0.296 -1.428 0.00 0.00 -0.299 NA ATOM 25 C LIG 1 8.363 1.243 -1.363 0.00 0.00 +0.127 C ATOM 26 C LIG 1 8.122 0.990 -2.882 0.00 0.00 +0.156 C ATOM 27 F LIG 1 8.787 1.858 -3.699 0.00 0.00 -0.237 F ATOM 28 C LIG 1 8.888 -0.341 -2.622 0.00 0.00 +0.127 C ENDBRANCH 22 26 ENDBRANCH 17 22 ENDBRANCH 1 20 BRANCH 9 29 ATOM 29 C LIG 1 -3.798 0.122 1.719 0.00 0.00 +0.213 C BRANCH 29 30 ATOM 30 C LIG 1 -3.850 -0.678 0.407 0.00 0.00 +0.235 C ATOM 31 N LIG 1 -5.095 -1.075 -0.082 0.00 0.00 -0.278 N ATOM 32 O LIG 1 -2.821 -0.962 -0.211 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -5.139 -2.016 -1.301 0.00 0.00 +0.179 C ATOM 34 C LIG 1 -6.143 -3.183 -1.202 0.00 0.00 +0.197 C ATOM 35 O LIG 1 -5.129 -4.141 -1.582 0.00 0.00 -0.375 OA ATOM 36 C LIG 1 -4.096 -3.156 -1.321 0.00 0.00 +0.197 C BRANCH 33 37 ATOM 37 C LIG 1 -5.247 -1.282 -2.618 0.00 0.00 +0.415 C ATOM 38 F LIG 1 -6.425 -0.607 -2.669 0.00 0.00 -0.168 F ATOM 39 F LIG 1 -4.258 -0.371 -2.768 0.00 0.00 -0.168 F ATOM 40 F LIG 1 -5.215 -2.111 -3.687 0.00 0.00 -0.168 F ENDBRANCH 33 37 ENDBRANCH 31 33 BRANCH 31 41 ATOM 41 C LIG 1 -6.373 -0.680 0.524 0.00 0.00 +0.144 C BRANCH 41 42 ATOM 42 C LIG 1 -6.642 0.808 0.573 0.00 0.00 -0.030 A ATOM 43 C LIG 1 -6.223 1.684 -0.442 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -6.520 3.048 -0.371 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -7.249 3.538 0.703 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -7.537 4.845 0.768 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -7.689 2.691 1.710 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -7.391 1.329 1.644 0.00 0.00 +0.008 A ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 29 30 ENDBRANCH 9 29 TORSDOF 9