REMARK Name = BDB011788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.337 0.316 0.461 0.00 0.00 +0.247 C ATOM 2 C LIG 1 1.004 1.348 -0.611 0.00 0.00 +0.254 C ATOM 3 O LIG 1 1.762 1.494 -1.578 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 -0.200 2.044 -0.423 0.00 0.00 -0.237 N ATOM 5 C LIG 1 -1.098 1.752 0.666 0.00 0.00 +0.063 A ATOM 6 C LIG 1 -1.434 0.438 1.072 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -2.370 0.267 2.110 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.950 1.357 2.758 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.605 2.645 2.382 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.900 -0.735 0.455 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -1.687 2.839 1.351 0.00 0.00 +0.026 A ATOM 12 C LIG 1 0.456 -0.895 0.176 0.00 0.00 +0.250 C ATOM 13 O LIG 1 0.927 -1.939 -0.287 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -0.611 3.066 -1.356 0.00 0.00 +0.041 A ATOM 15 C LIG 1 0.325 3.896 -1.990 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -0.080 4.876 -2.905 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -1.428 5.038 -3.208 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -2.374 4.219 -2.600 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -1.969 3.242 -1.686 0.00 0.00 +0.024 A ENDBRANCH 4 14 BRANCH 1 21 ATOM 20 C LIG 1 3.440 -0.544 1.437 0.00 0.00 +0.231 C ATOM 21 N LIG 1 2.751 -0.062 0.352 0.00 0.00 -0.295 N ATOM 22 H LIG 1 3.067 -0.276 -0.587 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 2.985 -0.484 2.580 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 4.867 -1.072 1.133 0.00 0.00 +0.140 C BRANCH 24 26 ATOM 25 C LIG 1 4.159 -3.499 0.655 0.00 0.00 +0.006 C ATOM 26 C LIG 1 4.865 -2.248 0.143 0.00 0.00 +0.025 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 N LIG 1 5.517 -1.465 2.406 0.00 0.00 -0.303 NA ATOM 28 H LIG 1 5.020 -0.984 3.167 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 6.939 -1.094 2.434 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 7.570 -1.613 3.731 0.00 0.00 +0.171 C BRANCH 30 31 ATOM 31 O LIG 1 7.338 -3.015 3.850 0.00 0.00 -0.394 OA ATOM 32 H LIG 1 6.437 -3.145 3.489 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 10 33 ATOM 33 C LIG 1 -1.821 -1.811 0.046 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 -2.950 -1.326 -0.867 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.334 -1.433 -0.502 0.00 0.00 -0.009 A ATOM 36 C LIG 1 -5.328 -0.896 -1.370 0.00 0.00 -0.003 A ATOM 37 C LIG 1 -6.697 -0.981 -0.994 0.00 0.00 +0.026 A ATOM 38 C LIG 1 -7.092 -1.591 0.197 0.00 0.00 +0.016 A ATOM 39 C LIG 1 -6.136 -2.134 1.036 0.00 0.00 +0.002 A ATOM 40 BR LIG 1 -8.111 -0.278 -2.068 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 -4.908 -0.302 -2.578 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -3.566 -0.236 -2.948 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -4.786 -2.057 0.690 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -2.586 -0.746 -2.109 0.00 0.00 +0.125 A BRANCH 44 45 ATOM 45 O LIG 1 -1.248 -0.728 -2.402 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 -0.833 -0.158 -3.637 0.00 0.00 +0.277 C ENDBRANCH 44 45 ENDBRANCH 33 34 ENDBRANCH 10 33 TORSDOF 11