REMARK Name = BDB010123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.646 -0.213 1.308 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.690 -1.198 1.073 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.467 -2.189 2.013 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -0.493 -3.066 1.614 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -0.892 -2.645 0.432 0.00 0.00 +0.205 A ATOM 6 N LIG 1 1.126 -2.293 3.179 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.043 -1.318 3.320 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.174 -1.522 0.046 0.00 0.00 -0.303 N ATOM 9 N LIG 1 2.326 -0.314 2.466 0.00 0.00 -0.205 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 1.913 0.819 0.427 0.00 0.00 -0.324 N ATOM 11 H LIG 1 1.153 1.087 -0.182 0.00 0.00 +0.148 HD BRANCH 10 13 ATOM 12 C LIG 1 2.163 3.236 0.367 0.00 0.00 +0.028 C ATOM 13 C LIG 1 2.786 1.919 0.845 0.00 0.00 +0.072 C BRANCH 13 14 ATOM 14 C LIG 1 4.166 1.755 0.204 0.00 0.00 +0.009 C ATOM 15 C LIG 1 5.084 0.629 0.761 0.00 0.00 +0.005 C ATOM 16 C LIG 1 6.275 1.573 0.502 0.00 0.00 +0.001 C ATOM 17 C LIG 1 5.281 2.743 0.653 0.00 0.00 +0.005 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 5 18 ATOM 18 N LIG 1 -1.816 -3.236 -0.386 0.00 0.00 -0.274 N ATOM 19 C LIG 1 -2.186 -4.608 0.004 0.00 0.00 +0.138 C BRANCH 18 20 ATOM 20 C LIG 1 -3.002 -2.537 -0.770 0.00 0.00 +0.036 A ATOM 21 C LIG 1 -3.675 -1.667 0.102 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.825 -0.991 -0.313 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.317 -1.177 -1.603 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.668 -2.047 -2.477 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -3.520 -2.725 -2.061 0.00 0.00 +0.023 A ENDBRANCH 18 20 ENDBRANCH 5 18 BRANCH 7 26 ATOM 26 C LIG 1 2.827 -1.383 4.603 0.00 0.00 +0.375 C ATOM 27 O LIG 1 3.697 -0.604 4.953 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 2.436 -2.449 5.359 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 1.723 -2.947 4.895 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 -0.171 -0.937 -1.289 0.00 0.00 +0.160 C BRANCH 30 31 ATOM 31 C LIG 1 -1.086 0.257 -1.470 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -1.477 0.592 -2.777 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -2.314 1.683 -3.022 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -2.771 2.481 -1.966 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -2.374 2.161 -0.662 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.537 1.067 -0.417 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -3.709 3.633 -2.225 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -3.504 4.228 -3.433 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.602 4.628 -1.300 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -5.015 3.250 -2.213 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 10