REMARK Name = BDB043454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.968 -1.190 -1.547 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.754 -0.746 -0.420 0.00 0.00 +0.249 C ATOM 3 N LIG 1 -0.504 -0.326 0.001 0.00 0.00 -0.294 N ATOM 4 C LIG 1 -1.635 -0.531 -0.909 0.00 0.00 +0.128 C ATOM 5 C LIG 1 -2.989 -0.558 -0.186 0.00 0.00 +0.148 C ATOM 6 N LIG 1 -3.175 0.601 0.676 0.00 0.00 -0.217 N ATOM 7 C LIG 1 -2.007 1.348 1.113 0.00 0.00 +0.148 C ATOM 8 C LIG 1 -0.764 0.452 1.224 0.00 0.00 +0.128 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 1.907 -0.620 0.491 0.00 0.00 +0.072 A ATOM 10 C LIG 1 1.917 -1.238 1.738 0.00 0.00 +0.135 A ATOM 11 F LIG 1 0.869 -1.962 2.159 0.00 0.00 -0.205 F ATOM 12 C LIG 1 3.024 -1.123 2.573 0.00 0.00 +0.039 A ATOM 13 C LIG 1 4.138 -0.394 2.152 0.00 0.00 +0.007 A ATOM 14 C LIG 1 4.155 0.216 0.888 0.00 0.00 -0.041 A ATOM 15 C LIG 1 3.035 0.087 0.053 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 5.379 0.970 0.417 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 6.493 0.107 -0.169 0.00 0.00 +0.074 A ATOM 18 C LIG 1 7.687 0.790 -0.735 0.00 0.00 +0.011 A ATOM 19 C LIG 1 8.692 -0.014 -1.270 0.00 0.00 +0.050 A ATOM 20 C LIG 1 9.845 0.557 -1.822 0.00 0.00 +0.014 A ATOM 21 C LIG 1 9.994 1.943 -1.835 0.00 0.00 +0.001 A ATOM 22 C LIG 1 8.994 2.754 -1.298 0.00 0.00 +0.001 A ATOM 23 C LIG 1 8.531 -1.476 -1.245 0.00 0.00 +0.272 A ATOM 24 O LIG 1 9.389 -2.221 -1.705 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 7.374 -1.944 -0.675 0.00 0.00 -0.242 N ATOM 26 H LIG 1 7.237 -2.950 -0.655 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 7.842 2.182 -0.748 0.00 0.00 +0.010 A ATOM 28 N LIG 1 6.376 -1.188 -0.148 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 9 BRANCH 6 29 ATOM 29 N LIG 1 -4.526 1.115 0.975 0.00 0.00 +0.047 N ATOM 30 N LIG 1 -5.524 0.432 0.572 0.00 0.00 +0.067 NA ATOM 31 O LIG 1 -4.595 2.200 1.636 0.00 0.00 -0.126 OA BRANCH 30 32 ATOM 32 O LIG 1 -6.705 1.116 0.910 0.00 0.00 -0.334 OA BRANCH 32 33 ATOM 33 C LIG 1 -7.774 0.328 0.572 0.00 0.00 +0.191 A ATOM 34 C LIG 1 -8.055 -0.104 -0.728 0.00 0.00 +0.173 A ATOM 35 C LIG 1 -9.160 -0.920 -1.008 0.00 0.00 +0.069 A ATOM 36 C LIG 1 -10.006 -1.283 0.047 0.00 0.00 +0.129 A ATOM 37 C LIG 1 -9.753 -0.836 1.354 0.00 0.00 +0.036 A ATOM 38 C LIG 1 -8.639 -0.028 1.610 0.00 0.00 +0.053 A BRANCH 34 39 ATOM 39 N LIG 1 -7.208 0.299 -1.833 0.00 0.00 +0.060 N ATOM 40 O LIG 1 -7.015 1.510 -1.992 0.00 0.00 -0.126 OA ATOM 41 O LIG 1 -6.756 -0.605 -2.549 0.00 0.00 -0.126 OA ENDBRANCH 34 39 BRANCH 36 42 ATOM 42 N LIG 1 -11.176 -2.131 -0.217 0.00 0.00 +0.057 N ATOM 43 O LIG 1 -11.869 -2.471 0.750 0.00 0.00 -0.126 OA ATOM 44 O LIG 1 -11.395 -2.453 -1.393 0.00 0.00 -0.126 OA ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 6 29 TORSDOF 8