REMARK Name = BDB012000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.075 1.103 -1.342 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.422 0.916 -1.255 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.137 1.927 -1.175 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.948 -0.374 -1.275 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.217 -1.611 -1.540 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.165 -1.885 -1.291 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.639 -3.197 -1.565 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.149 -4.198 -2.123 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.461 -3.922 -2.425 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.127 -0.986 -0.686 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.516 -1.137 -0.907 0.00 0.00 +0.251 C ATOM 12 O LIG 1 3.032 -1.743 -1.844 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -1.973 -2.657 -2.138 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.655 0.296 -0.193 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.446 -0.552 0.093 0.00 0.00 +0.037 A ATOM 16 C LIG 1 4.527 0.216 -0.344 0.00 0.00 +0.014 A ATOM 17 C LIG 1 5.409 0.768 0.588 0.00 0.00 +0.012 A ATOM 18 C LIG 1 5.229 0.535 1.960 0.00 0.00 +0.017 A ATOM 19 C LIG 1 4.155 -0.257 2.391 0.00 0.00 +0.012 A ATOM 20 C LIG 1 3.267 -0.804 1.459 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 6.194 1.152 2.917 0.00 0.00 +0.160 C ATOM 22 O LIG 1 6.998 1.993 2.520 0.00 0.00 -0.292 OA ATOM 23 C LIG 1 6.151 0.738 4.365 0.00 0.00 +0.091 C ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 1.602 3.052 -1.515 0.00 0.00 +0.230 C ATOM 25 N LIG 1 0.363 2.537 -1.219 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -0.445 3.151 -1.153 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 2.554 2.335 -1.815 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 1.692 4.590 -1.437 0.00 0.00 +0.137 C ATOM 29 C LIG 1 1.117 5.188 -2.717 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 3.603 4.786 0.057 0.00 0.00 +0.101 C ATOM 31 N LIG 1 3.096 5.030 -1.290 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 3.659 4.477 -1.945 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 -3.415 -0.439 -1.039 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 -3.844 -1.308 0.141 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.826 -2.347 0.024 0.00 0.00 -0.009 A ATOM 36 C LIG 1 -5.118 -3.169 1.155 0.00 0.00 -0.003 A ATOM 37 C LIG 1 -6.068 -4.218 1.020 0.00 0.00 +0.026 A ATOM 38 C LIG 1 -6.737 -4.449 -0.183 0.00 0.00 +0.016 A ATOM 39 C LIG 1 -6.482 -3.639 -1.275 0.00 0.00 +0.002 A ATOM 40 BR LIG 1 -6.524 -5.394 2.454 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 -4.452 -2.902 2.371 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -3.555 -1.848 2.500 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -5.548 -2.608 -1.169 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -3.282 -1.043 1.405 0.00 0.00 +0.125 A BRANCH 44 45 ATOM 45 O LIG 1 -2.404 -0.003 1.575 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 -3.064 1.114 2.175 0.00 0.00 +0.277 C ENDBRANCH 44 45 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8