REMARK Name = BDB021077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.316 -0.620 0.998 0.00 0.00 -0.283 N ATOM 2 C LIG 1 1.066 -0.748 0.682 0.00 0.00 +0.038 A ATOM 3 C LIG 1 2.002 -1.246 1.613 0.00 0.00 -0.025 A ATOM 4 C LIG 1 3.373 -1.320 1.289 0.00 0.00 +0.014 A ATOM 5 C LIG 1 3.845 -0.925 0.033 0.00 0.00 -0.015 A ATOM 6 C LIG 1 2.922 -0.450 -0.899 0.00 0.00 +0.010 A ATOM 7 C LIG 1 1.573 -1.688 2.987 0.00 0.00 +0.038 C ATOM 8 C LIG 1 0.088 -1.993 3.014 0.00 0.00 +0.024 C ATOM 9 C LIG 1 1.562 -0.363 -0.576 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -0.671 -0.825 2.407 0.00 0.00 +0.113 C ENDROOT BRANCH 1 20 ATOM 11 C LIG 1 -4.214 2.842 3.347 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -4.624 2.997 1.903 0.00 0.00 +0.213 C ATOM 13 N LIG 1 -3.953 2.221 0.965 0.00 0.00 -0.294 N ATOM 14 C LIG 1 -2.719 1.501 1.280 0.00 0.00 +0.164 C ATOM 15 C LIG 1 -2.365 0.514 0.230 0.00 0.00 +0.078 A ATOM 16 N LIG 1 -3.067 0.380 -0.950 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -2.462 -0.588 -1.704 0.00 0.00 +0.115 A ATOM 18 N LIG 1 -1.385 -1.031 -1.091 0.00 0.00 -0.217 NA ATOM 19 C LIG 1 -4.235 1.177 -1.251 0.00 0.00 +0.142 C ATOM 20 C LIG 1 -1.317 -0.376 0.108 0.00 0.00 +0.149 A ATOM 21 C LIG 1 -4.223 2.472 -0.450 0.00 0.00 +0.129 C ATOM 22 O LIG 1 -5.531 3.772 1.599 0.00 0.00 -0.276 OA BRANCH 17 23 ATOM 23 C LIG 1 -2.854 -1.201 -3.084 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -4.228 -1.109 -3.681 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -3.096 -0.312 -4.273 0.00 0.00 +0.012 C ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 5 26 ATOM 26 C LIG 1 5.260 -1.022 -0.282 0.00 0.00 +0.020 A ATOM 27 C LIG 1 5.934 -0.216 -1.176 0.00 0.00 +0.122 A ATOM 28 N LIG 1 7.242 -0.627 -1.168 0.00 0.00 -0.211 N ATOM 29 N LIG 1 7.467 -1.655 -0.314 0.00 0.00 -0.174 NA ATOM 30 C LIG 1 6.262 -1.888 0.216 0.00 0.00 +0.143 A BRANCH 28 31 ATOM 31 C LIG 1 8.325 -0.059 -1.963 0.00 0.00 +0.464 C ATOM 32 F LIG 1 8.031 -0.096 -3.292 0.00 0.00 -0.183 F ATOM 33 F LIG 1 8.529 1.250 -1.650 0.00 0.00 -0.183 F ENDBRANCH 28 31 ENDBRANCH 5 26 TORSDOF 4