REMARK Name = BDB010071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.014 -1.317 1.596 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -2.866 -0.722 1.090 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -2.435 0.210 2.012 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -3.421 0.191 2.986 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -3.449 0.998 4.058 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.410 1.851 4.067 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.403 1.941 3.176 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.369 1.100 2.125 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -4.369 -0.750 2.732 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -8.146 -2.802 -0.775 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -6.776 -3.101 -0.242 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -6.042 -2.107 0.417 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -4.771 -2.381 0.939 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.253 -3.677 0.840 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -4.986 -4.678 0.200 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.241 -4.391 -0.338 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -2.393 2.800 5.234 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -1.545 3.649 5.454 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -3.468 2.593 6.047 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -4.026 1.862 5.691 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -0.317 1.152 1.216 0.00 0.00 -0.324 N ATOM 22 H LIG 1 0.036 0.225 1.006 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 0.768 2.109 1.489 0.00 0.00 +0.072 C ATOM 24 C LIG 1 1.707 1.559 2.580 0.00 0.00 +0.022 C ATOM 25 C LIG 1 3.155 1.972 2.348 0.00 0.00 +0.007 C ATOM 26 C LIG 1 3.701 1.400 1.027 0.00 0.00 +0.006 C ATOM 27 C LIG 1 2.633 1.379 -0.086 0.00 0.00 +0.007 C ATOM 28 C LIG 1 1.509 2.381 0.164 0.00 0.00 +0.022 C BRANCH 26 29 ATOM 29 C LIG 1 4.966 2.174 0.615 0.00 0.00 +0.111 C BRANCH 29 30 ATOM 30 N LIG 1 5.667 1.557 -0.487 0.00 0.00 -0.281 N ATOM 31 H LIG 1 5.554 1.902 -1.430 0.00 0.00 +0.152 HD ATOM 32 C LIG 1 6.473 0.469 -0.342 0.00 0.00 +0.401 C ATOM 33 O LIG 1 6.702 -0.096 0.714 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 6.956 0.127 -1.557 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 7.850 -1.006 -1.705 0.00 0.00 +0.107 C ATOM 36 C LIG 1 7.160 -2.316 -1.306 0.00 0.00 +0.055 C ATOM 37 C LIG 1 8.168 -1.058 -3.207 0.00 0.00 +0.055 C ATOM 38 C LIG 1 9.158 -0.790 -0.935 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 39 ATOM 39 C LIG 1 -2.294 -0.993 -0.222 0.00 0.00 +0.159 C BRANCH 39 40 ATOM 40 C LIG 1 -3.003 -0.237 -1.320 0.00 0.00 -0.028 A ATOM 41 C LIG 1 -3.859 -0.907 -2.205 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -4.526 -0.211 -3.216 0.00 0.00 +0.013 A ATOM 43 C LIG 1 -4.344 1.170 -3.372 0.00 0.00 +0.055 A ATOM 44 C LIG 1 -3.489 1.841 -2.486 0.00 0.00 +0.013 A ATOM 45 C LIG 1 -2.823 1.145 -1.475 0.00 0.00 +0.006 A BRANCH 43 46 ATOM 46 C LIG 1 -5.085 1.924 -4.448 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -6.316 2.336 -4.039 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -4.432 3.046 -4.863 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -5.293 1.181 -5.572 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 12