REMARK Name = BDB010173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.675 -1.526 0.406 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.323 -1.387 0.707 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.298 -2.297 1.550 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.610 -1.988 1.758 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.829 -0.918 1.034 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -0.316 -3.355 2.100 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.595 -3.445 1.732 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.693 -0.524 0.357 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.294 -2.602 0.933 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.369 -4.594 2.251 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.651 -4.738 1.874 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.169 -4.142 1.251 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.112 -5.842 2.473 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.241 -6.295 2.366 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.102 -6.380 3.231 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.966 -5.524 3.054 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 2.995 -0.230 0.908 0.00 0.00 -0.289 N ATOM 18 C LIG 1 4.123 -1.032 0.343 0.00 0.00 +0.132 C ATOM 19 C LIG 1 5.482 -0.709 1.027 0.00 0.00 +0.187 C ATOM 20 O LIG 1 5.724 0.686 1.256 0.00 0.00 -0.376 OA ATOM 21 C LIG 1 4.611 1.369 1.849 0.00 0.00 +0.179 C ATOM 22 C LIG 1 3.388 0.488 2.138 0.00 0.00 +0.136 C BRANCH 18 23 ATOM 23 C LIG 1 4.138 -0.835 -1.170 0.00 0.00 -0.025 A ATOM 24 C LIG 1 3.576 -1.821 -2.000 0.00 0.00 +0.005 A ATOM 25 C LIG 1 3.541 -1.655 -3.386 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.063 -0.500 -3.962 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.615 0.491 -3.155 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.650 0.327 -1.768 0.00 0.00 +0.005 A ENDBRANCH 18 23 ENDBRANCH 5 17 BRANCH 1 29 ATOM 29 N LIG 1 -2.379 -0.629 -0.385 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -2.036 0.320 -0.321 0.00 0.00 +0.148 HD BRANCH 29 32 ATOM 31 C LIG 1 -4.232 -1.740 -1.526 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -3.843 -0.729 -0.447 0.00 0.00 +0.072 C BRANCH 32 33 ATOM 33 C LIG 1 -4.427 0.676 -0.706 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -4.193 1.377 -2.070 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -5.647 1.049 -2.450 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -5.949 0.834 -0.957 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 8 37 ATOM 37 C LIG 1 0.651 0.545 -0.627 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 0.603 1.921 -0.001 0.00 0.00 -0.025 A ATOM 39 C LIG 1 1.477 2.914 -0.468 0.00 0.00 +0.044 A ATOM 40 C LIG 1 1.448 4.195 0.078 0.00 0.00 +0.135 A ATOM 41 F LIG 1 2.306 5.112 -0.388 0.00 0.00 -0.205 F ATOM 42 C LIG 1 0.554 4.531 1.089 0.00 0.00 +0.090 A ATOM 43 C LIG 1 -0.328 3.547 1.556 0.00 0.00 +0.015 A ATOM 44 C LIG 1 -0.306 2.256 1.015 0.00 0.00 +0.006 A BRANCH 42 45 ATOM 45 C LIG 1 0.567 5.923 1.645 0.00 0.00 +0.420 C ATOM 46 F LIG 1 -0.377 6.115 2.612 0.00 0.00 -0.166 F ATOM 47 F LIG 1 0.322 6.874 0.704 0.00 0.00 -0.166 F ATOM 48 F LIG 1 1.754 6.250 2.225 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 9