REMARK Name = BDB038424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.925 -1.392 1.459 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.668 -1.669 1.073 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.826 -0.656 0.752 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.245 0.666 0.764 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.560 0.969 1.128 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.397 -0.086 1.500 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.514 -1.024 0.403 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.568 -0.188 0.166 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.664 1.023 0.219 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.706 -1.061 -0.156 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.004 -0.707 -0.474 0.00 0.00 +0.019 A ATOM 12 C LIG 1 3.928 -1.732 -0.720 0.00 0.00 -0.021 A ATOM 13 C LIG 1 3.496 -3.081 -0.665 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.167 -3.427 -0.343 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.283 -2.385 -0.085 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.164 -2.429 0.293 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 1.717 -4.861 -0.271 0.00 0.00 +0.418 C ATOM 18 F LIG 1 0.675 -5.118 -1.108 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.689 -5.757 -0.594 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.287 -5.205 0.974 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.364 -1.429 -1.090 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 5.731 -0.128 -0.639 0.00 0.00 -0.372 OA BRANCH 22 23 ATOM 23 C LIG 1 7.102 0.166 -0.907 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 C LIG 1 7.414 1.629 -0.565 0.00 0.00 +0.089 C ATOM 25 C LIG 1 6.859 2.172 0.789 0.00 0.00 +0.037 C ATOM 26 C LIG 1 6.508 3.480 0.054 0.00 0.00 +0.006 C ATOM 27 C LIG 1 6.500 2.681 -1.262 0.00 0.00 +0.037 C BRANCH 24 28 ATOM 28 O LIG 1 8.834 1.863 -0.763 0.00 0.00 -0.386 OA ATOM 29 H LIG 1 9.266 1.468 0.015 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 30 ATOM 30 C LIG 1 -4.057 2.355 1.117 0.00 0.00 -0.007 A ATOM 31 C LIG 1 -4.199 3.113 -0.073 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -4.627 4.449 0.001 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -4.938 5.018 1.229 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -5.357 6.288 1.282 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -4.825 4.287 2.402 0.00 0.00 +0.039 A ATOM 36 C LIG 1 -4.383 2.965 2.346 0.00 0.00 +0.012 A BRANCH 31 37 ATOM 37 C LIG 1 -3.893 2.581 -1.401 0.00 0.00 +0.164 A ATOM 38 N LIG 1 -4.550 1.567 -2.054 0.00 0.00 -0.317 N ATOM 39 C LIG 1 -5.702 0.816 -1.635 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -3.932 1.423 -3.260 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -2.974 2.309 -3.371 0.00 0.00 -0.138 NA ATOM 42 N LIG 1 -2.960 3.048 -2.212 0.00 0.00 -0.129 NA ENDBRANCH 31 37 ENDBRANCH 5 30 BRANCH 1 43 ATOM 43 N LIG 1 -4.825 -2.424 1.778 0.00 0.00 -0.329 N ATOM 44 H LIG 1 -5.241 -2.217 2.683 0.00 0.00 +0.147 HD BRANCH 43 46 ATOM 45 C LIG 1 -4.274 -4.332 0.324 0.00 0.00 +0.024 C ATOM 46 C LIG 1 -4.285 -3.782 1.742 0.00 0.00 +0.099 C ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 11