REMARK Name = BDB011507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.159 0.715 -0.920 0.00 0.00 -0.262 N ATOM 2 C LIG 1 -0.034 -0.517 -0.182 0.00 0.00 +0.079 A ATOM 3 C LIG 1 0.252 -1.783 -0.725 0.00 0.00 +0.142 A ATOM 4 C LIG 1 0.315 -2.918 0.113 0.00 0.00 +0.051 A ATOM 5 C LIG 1 0.105 -2.843 1.489 0.00 0.00 -0.047 A ATOM 6 C LIG 1 -0.139 -1.595 2.042 0.00 0.00 +0.005 A ATOM 7 C LIG 1 0.205 -4.065 2.350 0.00 0.00 +0.044 C ATOM 8 O LIG 1 0.525 -2.149 -2.011 0.00 0.00 -0.488 OA ATOM 9 C LIG 1 0.553 -1.184 -3.050 0.00 0.00 +0.261 C ATOM 10 C LIG 1 1.436 0.012 -2.739 0.00 0.00 +0.197 C ATOM 11 C LIG 1 -0.207 -0.465 1.220 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.510 1.035 -2.102 0.00 0.00 +0.244 C ATOM 13 O LIG 1 0.351 2.120 -2.675 0.00 0.00 -0.273 OA ENDROOT BRANCH 10 14 ATOM 14 N LIG 1 2.619 -0.312 -1.944 0.00 0.00 -0.300 N ATOM 15 H LIG 1 2.546 -1.088 -1.301 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 3.712 0.520 -1.890 0.00 0.00 +0.233 C ATOM 17 O LIG 1 3.830 1.499 -2.625 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 4.823 0.083 -0.902 0.00 0.00 +0.166 C BRANCH 18 19 ATOM 19 N LIG 1 5.973 1.020 -1.013 0.00 0.00 -0.318 NA ATOM 20 H LIG 1 6.017 1.320 -1.992 0.00 0.00 +0.119 HD ATOM 21 H LIG 1 5.677 1.873 -0.523 0.00 0.00 +0.119 HD ENDBRANCH 18 19 BRANCH 18 22 ATOM 22 C LIG 1 4.304 0.015 0.555 0.00 0.00 +0.137 C ATOM 23 C LIG 1 5.321 -0.631 1.493 0.00 0.00 +0.040 C BRANCH 22 24 ATOM 24 O LIG 1 4.011 1.335 1.032 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 3.836 1.276 1.986 0.00 0.00 +0.210 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 16 18 ENDBRANCH 10 14 BRANCH 1 26 ATOM 26 C LIG 1 -1.058 1.776 -0.405 0.00 0.00 +0.153 C BRANCH 26 28 ATOM 27 C LIG 1 -3.239 0.678 -1.096 0.00 0.00 +0.125 A ATOM 28 C LIG 1 -2.491 1.340 -0.091 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -3.107 1.634 1.173 0.00 0.00 -0.010 A ATOM 30 C LIG 1 -4.421 1.155 1.417 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -5.056 1.391 2.647 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -4.419 2.115 3.648 0.00 0.00 +0.018 A ATOM 33 C LIG 1 -3.146 2.619 3.436 0.00 0.00 +0.016 A ATOM 34 BR LIG 1 -5.293 2.422 5.294 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 -5.103 0.444 0.425 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -2.504 2.384 2.216 0.00 0.00 +0.010 A ATOM 37 C LIG 1 -4.526 0.218 -0.821 0.00 0.00 +0.046 A BRANCH 27 39 ATOM 38 C LIG 1 -3.449 0.182 -3.423 0.00 0.00 +0.277 C ATOM 39 O LIG 1 -2.626 0.515 -2.312 0.00 0.00 -0.495 OA ENDBRANCH 27 39 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 8