REMARK Name = BDB040061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.726 1.014 -1.000 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.195 0.035 -1.874 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.822 -0.277 -1.892 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.997 0.421 -1.014 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.478 0.314 -0.802 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.749 1.300 0.236 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.424 1.951 0.635 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.614 2.827 1.459 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.521 1.384 -0.160 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.867 1.697 -0.126 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.061 1.534 0.735 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.155 0.787 0.256 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.495 0.958 0.700 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.680 1.951 1.680 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.617 2.709 2.173 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.321 2.501 1.704 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.716 0.022 0.072 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.401 -1.498 0.011 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -5.013 -1.394 -1.383 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.684 -0.107 -1.482 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -7.078 0.360 0.694 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.979 0.135 2.042 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -8.277 -0.350 0.155 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.969 -1.356 0.782 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -8.716 -1.949 2.069 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -9.985 -1.696 -0.059 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -9.943 -0.940 -1.128 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -8.882 -0.082 -0.987 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.258 -1.322 -2.815 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.310 -0.813 -3.650 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.649 -2.333 -2.136 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.188 -1.911 -3.614 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.212 1.318 -0.996 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 7.622 -0.276 -0.226 0.00 0.00 +0.114 C ATOM 35 C LIG 1 6.163 -0.586 0.183 0.00 0.00 +0.123 C ATOM 36 N LIG 1 5.859 0.861 0.245 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 7.303 1.178 0.203 0.00 0.00 +0.123 C BRANCH 34 38 ATOM 38 O LIG 1 7.935 -0.464 -1.636 0.00 0.00 -0.384 OA ATOM 39 H LIG 1 8.889 -0.250 -1.678 0.00 0.00 +0.210 HD ENDBRANCH 34 38 BRANCH 34 40 ATOM 40 C LIG 1 8.684 -0.969 0.626 0.00 0.00 +0.196 C BRANCH 40 42 ATOM 41 C LIG 1 11.022 -1.120 0.915 0.00 0.00 +0.194 C ATOM 42 O LIG 1 9.967 -0.517 0.174 0.00 0.00 -0.380 OA ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 10