REMARK Name = BDB011843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.639 1.692 0.806 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -0.851 0.523 1.759 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.274 0.238 2.754 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.300 -0.677 1.073 0.00 0.00 -0.261 N ATOM 5 C LIG 1 -2.532 -1.186 1.553 0.00 0.00 +0.251 C ATOM 6 O LIG 1 -2.907 -1.031 2.717 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.485 -1.301 0.061 0.00 0.00 +0.058 A ATOM 8 C LIG 1 0.565 -0.695 -0.690 0.00 0.00 +0.058 A ATOM 9 C LIG 1 1.011 -1.429 -1.819 0.00 0.00 +0.025 A ATOM 10 C LIG 1 0.641 -2.744 -2.098 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -0.206 -3.393 -1.236 0.00 0.00 +0.002 A ATOM 12 N LIG 1 1.249 0.575 -0.446 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -0.752 -2.677 -0.178 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.749 1.688 0.219 0.00 0.00 +0.242 C ATOM 15 O LIG 1 1.391 2.744 0.312 0.00 0.00 -0.273 OA ENDROOT BRANCH 5 16 ATOM 16 C LIG 1 -3.509 -1.830 0.626 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -3.706 -1.373 -0.682 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -4.652 -1.991 -1.506 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -5.420 -3.057 -1.023 0.00 0.00 +0.052 A ATOM 20 C LIG 1 -5.245 -3.496 0.294 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -4.299 -2.879 1.118 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 -6.387 -3.691 -1.870 0.00 0.00 +0.099 C ATOM 23 N LIG 1 -7.165 -4.209 -2.557 0.00 0.00 -0.191 NA ENDBRANCH 19 22 ENDBRANCH 5 16 BRANCH 1 25 ATOM 24 C LIG 1 -2.130 2.904 -0.860 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -1.623 1.776 -0.281 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -1.574 1.027 -0.961 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -2.523 2.802 -2.025 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -2.199 4.225 -0.053 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -3.135 4.096 1.149 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -3.943 5.489 -1.279 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -2.529 5.368 -0.942 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -2.012 5.230 -1.815 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 12 33 ATOM 33 C LIG 1 2.639 0.763 -0.989 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 3.697 -0.230 -0.494 0.00 0.00 +0.020 A ATOM 35 C LIG 1 4.096 -0.278 0.881 0.00 0.00 -0.010 A ATOM 36 C LIG 1 4.979 -1.305 1.306 0.00 0.00 -0.016 A ATOM 37 C LIG 1 5.361 -1.412 2.654 0.00 0.00 +0.023 A ATOM 38 C LIG 1 4.913 -0.489 3.593 0.00 0.00 +0.018 A ATOM 39 C LIG 1 4.094 0.556 3.201 0.00 0.00 +0.016 A ATOM 40 BR LIG 1 5.445 -0.645 5.399 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 5.495 -2.209 0.377 0.00 0.00 +0.012 A ATOM 42 C LIG 1 5.195 -2.091 -0.977 0.00 0.00 +0.046 A ATOM 43 C LIG 1 3.700 0.659 1.863 0.00 0.00 +0.010 A ATOM 44 C LIG 1 4.326 -1.096 -1.423 0.00 0.00 +0.125 A BRANCH 44 45 ATOM 45 O LIG 1 4.038 -0.887 -2.749 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 4.782 -1.619 -3.716 0.00 0.00 +0.277 C ENDBRANCH 44 45 ENDBRANCH 33 34 ENDBRANCH 12 33 TORSDOF 8