REMARK Name = BDB058703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.240 -2.297 0.440 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.603 -2.500 1.109 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -3.833 -2.680 0.359 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -4.888 -2.705 1.265 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -6.230 -2.822 0.880 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -6.500 -2.930 -0.486 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.475 -2.926 -1.425 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -8.133 -3.075 -1.012 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.338 -2.609 2.514 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -4.863 -2.643 3.379 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -4.140 -2.804 -1.016 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -2.960 -2.625 2.457 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -2.226 -2.750 3.686 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -2.589 -2.360 4.784 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.101 -3.464 3.543 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -0.757 -3.574 4.452 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -2.064 -0.152 -0.569 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -2.733 -0.188 0.190 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -1.270 -1.277 -0.747 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -0.554 -1.428 -1.738 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -3.233 1.946 -0.963 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.284 0.899 -1.577 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -0.975 1.610 -1.953 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -2.948 0.322 -2.837 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -0.167 -1.926 1.371 0.00 0.00 -0.284 N ATOM 26 C LIG 1 0.909 -2.781 1.520 0.00 0.00 +0.329 C ATOM 27 O LIG 1 1.066 -3.855 0.956 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.158 -0.632 2.041 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 0.744 0.433 1.455 0.00 0.00 -0.030 A ATOM 30 C LIG 1 0.746 1.701 2.058 0.00 0.00 +0.009 A ATOM 31 C LIG 1 1.567 2.724 1.575 0.00 0.00 +0.046 A ATOM 32 C LIG 1 2.402 2.510 0.478 0.00 0.00 +0.121 A ATOM 33 C LIG 1 2.420 1.253 -0.119 0.00 0.00 +0.046 A ATOM 34 C LIG 1 1.597 0.226 0.363 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 3.149 3.593 0.110 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 3.846 3.543 -1.138 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 5.218 2.914 -1.024 0.00 0.00 -0.010 A ATOM 38 C LIG 1 5.742 2.174 -2.093 0.00 0.00 +0.008 A ATOM 39 C LIG 1 7.019 1.611 -2.009 0.00 0.00 +0.019 A ATOM 40 C LIG 1 7.791 1.790 -0.857 0.00 0.00 +0.052 A ATOM 41 C LIG 1 7.282 2.538 0.208 0.00 0.00 +0.019 A ATOM 42 C LIG 1 6.005 3.101 0.122 0.00 0.00 +0.008 A BRANCH 40 43 ATOM 43 C LIG 1 9.101 1.214 -0.770 0.00 0.00 +0.099 C ATOM 44 N LIG 1 10.162 0.750 -0.702 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12