REMARK Name = BDB013938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.226 -0.161 -0.083 0.00 0.00 -0.265 N ATOM 2 C LIG 1 1.330 -0.896 -1.308 0.00 0.00 +0.040 A ATOM 3 C LIG 1 0.941 -0.314 -2.535 0.00 0.00 -0.026 A ATOM 4 C LIG 1 1.042 -1.057 -3.722 0.00 0.00 +0.005 A ATOM 5 C LIG 1 1.531 -2.360 -3.704 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.925 -2.934 -2.501 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.472 1.115 -2.604 0.00 0.00 +0.039 C ATOM 8 C LIG 1 -0.903 1.308 -1.980 0.00 0.00 +0.036 C ATOM 9 C LIG 1 -1.124 0.511 -0.697 0.00 0.00 +0.160 C ATOM 10 C LIG 1 1.826 -2.206 -1.313 0.00 0.00 +0.024 A ATOM 11 C LIG 1 0.099 0.598 0.245 0.00 0.00 +0.240 C ATOM 12 O LIG 1 0.049 1.325 1.246 0.00 0.00 -0.273 OA ENDROOT BRANCH 9 13 ATOM 13 N LIG 1 -2.289 1.040 0.021 0.00 0.00 -0.303 N ATOM 14 H LIG 1 -2.135 1.942 0.460 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -3.135 0.187 0.704 0.00 0.00 +0.230 C ATOM 16 O LIG 1 -3.108 -1.036 0.578 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 C LIG 1 -4.121 0.907 1.651 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -3.433 1.136 2.994 0.00 0.00 +0.034 C BRANCH 17 19 ATOM 19 N LIG 1 -5.333 0.090 1.865 0.00 0.00 -0.306 NA ATOM 20 H LIG 1 -5.020 -0.875 1.999 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 -6.212 0.116 0.698 0.00 0.00 +0.085 C BRANCH 21 22 ATOM 22 C LIG 1 -7.465 -0.692 0.885 0.00 0.00 +0.003 C ATOM 23 C LIG 1 -8.096 -0.938 2.235 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -7.461 -2.079 1.484 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 9 13 BRANCH 1 25 ATOM 25 C LIG 1 2.284 -0.297 0.939 0.00 0.00 +0.153 C BRANCH 25 27 ATOM 26 C LIG 1 4.649 -1.062 0.415 0.00 0.00 +0.125 A ATOM 27 C LIG 1 3.699 -0.013 0.437 0.00 0.00 +0.020 A ATOM 28 C LIG 1 4.075 1.294 -0.015 0.00 0.00 -0.010 A ATOM 29 C LIG 1 5.375 1.487 -0.548 0.00 0.00 -0.016 A ATOM 30 C LIG 1 5.774 2.748 -1.024 0.00 0.00 +0.023 A ATOM 31 C LIG 1 4.908 3.834 -0.969 0.00 0.00 +0.018 A ATOM 32 C LIG 1 3.640 3.684 -0.429 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 5.464 5.519 -1.616 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 6.274 0.419 -0.594 0.00 0.00 +0.012 A ATOM 35 C LIG 1 3.236 2.433 0.045 0.00 0.00 +0.010 A ATOM 36 C LIG 1 5.922 -0.838 -0.108 0.00 0.00 +0.046 A BRANCH 26 38 ATOM 37 C LIG 1 5.140 -3.367 0.839 0.00 0.00 +0.277 C ATOM 38 O LIG 1 4.247 -2.264 0.942 0.00 0.00 -0.495 OA ENDBRANCH 26 38 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 8