REMARK Name = BDB017932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.359 0.157 1.106 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.785 1.086 0.215 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.620 0.741 -0.451 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.101 1.511 -1.461 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.147 0.726 -1.896 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.272 -0.536 -1.142 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.218 2.627 -1.826 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.028 -0.476 -0.283 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.550 -1.408 0.550 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.018 -2.629 0.693 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.725 -1.101 1.244 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.315 -1.712 -2.134 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.149 -2.141 -2.803 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.187 -3.189 -3.728 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.395 -3.815 -4.015 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.446 -5.100 -5.157 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.566 -3.399 -3.389 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.527 -2.353 -2.461 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.659 0.501 1.846 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.739 0.167 0.839 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.068 -1.145 0.532 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 6.033 -1.070 -0.357 0.00 0.00 +0.199 A ATOM 23 N LIG 1 6.350 0.226 -0.638 0.00 0.00 -0.339 N ATOM 24 C LIG 1 7.363 0.661 -1.565 0.00 0.00 +0.150 C ATOM 25 C LIG 1 5.543 1.028 0.112 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 5.081 0.226 3.976 0.00 0.00 +0.007 C ATOM 27 C LIG 1 3.862 -0.247 3.186 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 3.635 1.907 2.151 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 2.805 2.067 2.632 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.471 -0.385 -0.381 0.00 0.00 -0.347 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.748 -1.327 0.647 0.00 0.00 +0.172 C BRANCH 31 32 ATOM 32 C LIG 1 -2.588 -0.719 2.031 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -3.548 0.406 2.392 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -2.091 0.712 2.211 0.00 0.00 +0.012 C BRANCH 32 35 ATOM 35 C LIG 1 -2.294 -1.760 3.093 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -2.095 -1.160 4.368 0.00 0.00 -0.394 OA ATOM 37 H LIG 1 -1.960 -1.884 5.002 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 38 ATOM 38 C LIG 1 -2.152 1.223 -2.820 0.00 0.00 +0.146 C BRANCH 38 39 ATOM 39 C LIG 1 -3.324 1.897 -2.142 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -3.174 3.158 -1.544 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -4.247 3.773 -0.894 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -5.487 3.132 -0.834 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -5.649 1.878 -1.433 0.00 0.00 +0.019 A ATOM 44 C LIG 1 -4.574 1.266 -2.084 0.00 0.00 +0.006 A BRANCH 42 45 ATOM 45 C LIG 1 -6.589 3.754 -0.162 0.00 0.00 +0.099 C ATOM 46 N LIG 1 -7.488 4.249 0.380 0.00 0.00 -0.191 NA ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 13