REMARK Name = BDB040663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.142 -0.730 0.298 0.00 0.00 -0.215 N ATOM 2 C LIG 1 -0.238 0.118 0.875 0.00 0.00 +0.252 C ATOM 3 O LIG 1 -0.334 1.337 0.945 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 0.916 -0.730 1.425 0.00 0.00 +0.141 C ATOM 5 C LIG 1 2.258 -0.376 0.853 0.00 0.00 -0.009 A ATOM 6 C LIG 1 2.972 0.405 1.770 0.00 0.00 -0.008 A ATOM 7 C LIG 1 4.238 0.887 1.473 0.00 0.00 +0.015 A ATOM 8 C LIG 1 4.808 0.566 0.234 0.00 0.00 -0.015 A ATOM 9 C LIG 1 4.087 -0.231 -0.680 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.161 0.635 3.010 0.00 0.00 +0.199 C ATOM 11 F LIG 1 2.864 0.516 4.165 0.00 0.00 -0.240 F ATOM 12 C LIG 1 2.804 -0.700 -0.378 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.132 -0.501 2.923 0.00 0.00 +0.082 C ATOM 14 N LIG 1 0.464 -2.047 1.090 0.00 0.00 -0.281 N ATOM 15 H LIG 1 0.952 -2.915 1.273 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 -0.748 -2.026 0.438 0.00 0.00 +0.310 C ATOM 17 O LIG 1 -1.332 -3.024 0.051 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 18 ATOM 18 C LIG 1 6.121 1.073 -0.112 0.00 0.00 +0.020 A ATOM 19 C LIG 1 7.112 0.351 -0.739 0.00 0.00 +0.118 A ATOM 20 N LIG 1 8.189 1.191 -0.885 0.00 0.00 -0.251 N ATOM 21 N LIG 1 7.950 2.412 -0.370 0.00 0.00 -0.178 NA ATOM 22 C LIG 1 6.706 2.333 0.108 0.00 0.00 +0.143 A BRANCH 20 23 ATOM 23 C LIG 1 9.482 0.878 -1.520 0.00 0.00 +0.143 C ATOM 24 C LIG 1 9.253 0.193 -2.880 0.00 0.00 +0.052 C ATOM 25 C LIG 1 10.322 2.147 -1.772 0.00 0.00 +0.052 C BRANCH 23 26 ATOM 26 C LIG 1 10.255 -0.030 -0.648 0.00 0.00 +0.092 C ATOM 27 N LIG 1 10.875 -0.768 0.003 0.00 0.00 -0.194 NA ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 8 18 BRANCH 1 28 ATOM 28 C LIG 1 -2.418 -0.318 -0.244 0.00 0.00 +0.213 C BRANCH 28 30 ATOM 29 N LIG 1 -4.745 0.172 0.578 0.00 0.00 -0.279 N ATOM 30 C LIG 1 -3.452 -0.261 0.892 0.00 0.00 +0.235 C ATOM 31 O LIG 1 -3.161 -0.603 2.039 0.00 0.00 -0.274 OA BRANCH 29 35 ATOM 32 C LIG 1 -8.218 -2.015 2.268 0.00 0.00 +0.105 C ATOM 33 N LIG 1 -7.076 -1.446 1.559 0.00 0.00 -0.301 NA ATOM 34 C LIG 1 -7.274 -0.007 1.297 0.00 0.00 +0.120 C ATOM 35 C LIG 1 -5.788 0.233 1.725 0.00 0.00 +0.158 C ATOM 36 C LIG 1 -5.988 -1.104 2.509 0.00 0.00 +0.120 C BRANCH 35 37 ATOM 37 C LIG 1 -5.631 1.471 2.585 0.00 0.00 +0.413 C ATOM 38 F LIG 1 -6.562 1.518 3.567 0.00 0.00 -0.168 F ATOM 39 F LIG 1 -5.792 2.585 1.825 0.00 0.00 -0.168 F ATOM 40 F LIG 1 -4.415 1.555 3.167 0.00 0.00 -0.168 F ENDBRANCH 35 37 ENDBRANCH 29 35 BRANCH 29 41 ATOM 41 C LIG 1 -5.021 0.970 -0.623 0.00 0.00 +0.144 C BRANCH 41 42 ATOM 42 C LIG 1 -5.070 0.167 -1.903 0.00 0.00 -0.030 A ATOM 43 C LIG 1 -5.668 -1.104 -1.955 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -5.705 -1.824 -3.150 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -5.153 -1.275 -4.297 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -5.176 -1.971 -5.437 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -4.568 -0.015 -4.274 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -4.534 0.710 -3.083 0.00 0.00 +0.008 A ENDBRANCH 41 42 ENDBRANCH 29 41 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 9