REMARK Name = BDB006406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.866 2.231 -3.504 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.564 1.793 -2.112 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.359 0.922 -1.304 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.709 0.770 -0.077 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.233 -0.045 0.943 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.446 -0.704 0.713 0.00 0.00 +0.015 A ATOM 7 C LIG 1 3.124 -0.552 -0.498 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.451 1.526 -0.136 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.580 0.246 -1.514 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.544 2.158 -1.362 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.683 3.046 -1.735 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.420 -1.236 -0.764 0.00 0.00 +0.244 C ATOM 13 N LIG 1 5.218 -1.471 0.336 0.00 0.00 -0.307 N ATOM 14 H LIG 1 5.004 -0.998 1.202 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.741 -1.529 -1.910 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.566 -1.975 0.190 0.00 0.00 +0.141 C BRANCH 16 17 ATOM 17 C LIG 1 7.566 -0.847 0.134 0.00 0.00 -0.016 A ATOM 18 C LIG 1 8.058 -0.194 1.275 0.00 0.00 +0.023 A ATOM 19 BR LIG 1 7.506 -0.666 3.031 0.00 0.00 -0.050 Br ATOM 20 C LIG 1 8.974 0.857 1.155 0.00 0.00 +0.015 A ATOM 21 C LIG 1 9.399 1.279 -0.104 0.00 0.00 +0.001 A ATOM 22 C LIG 1 8.905 0.656 -1.246 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.994 -0.395 -1.128 0.00 0.00 +0.006 A ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 24 ATOM 24 C LIG 1 -1.402 1.676 0.966 0.00 0.00 +0.157 C BRANCH 24 25 ATOM 25 C LIG 1 -2.677 0.891 0.764 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -2.658 -0.472 0.441 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -3.851 -1.185 0.283 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -5.094 -0.560 0.457 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -5.109 0.802 0.791 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -3.918 1.517 0.950 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 -6.348 -1.308 0.273 0.00 0.00 -0.004 A ATOM 32 C LIG 1 -7.266 -1.550 1.315 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -8.488 -2.195 1.068 0.00 0.00 +0.015 A ATOM 34 C LIG 1 -8.797 -2.640 -0.216 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.893 -2.434 -1.254 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.685 -1.773 -1.013 0.00 0.00 +0.009 A BRANCH 32 37 ATOM 37 C LIG 1 -7.015 -1.133 2.708 0.00 0.00 +0.337 C ATOM 38 O LIG 1 -7.778 -0.497 3.409 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 -5.855 -1.628 3.172 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 -5.808 -1.309 4.096 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 8