REMARK Name = BDB058698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.219 1.444 0.770 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.567 2.136 0.875 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -4.393 2.656 -0.190 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -5.530 3.213 0.397 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -6.564 3.804 -0.340 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -6.430 3.837 -1.729 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.311 3.304 -2.356 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -7.677 4.548 -2.679 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -5.398 3.069 1.752 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -6.063 3.393 2.442 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -4.289 2.715 -1.599 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -4.245 2.394 2.070 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -3.889 2.062 3.421 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -2.973 1.356 3.813 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -4.744 2.635 4.296 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -4.393 2.357 5.168 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -2.691 -0.554 -0.598 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -3.123 -0.871 0.261 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -2.009 0.654 -0.549 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -1.329 1.081 -1.481 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -3.537 -2.700 -1.378 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.571 -1.540 -1.682 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -2.967 -0.936 -3.041 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -1.139 -2.095 -1.745 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -1.129 2.394 1.035 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -0.945 3.523 0.268 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -0.050 4.347 0.410 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.132 2.052 2.043 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 0.537 0.723 1.781 0.00 0.00 -0.030 A ATOM 30 C LIG 1 0.351 -0.357 2.652 0.00 0.00 +0.009 A ATOM 31 C LIG 1 0.950 -1.587 2.383 0.00 0.00 +0.046 A ATOM 32 C LIG 1 1.743 -1.762 1.248 0.00 0.00 +0.121 A ATOM 33 C LIG 1 1.938 -0.687 0.382 0.00 0.00 +0.046 A ATOM 34 C LIG 1 1.341 0.546 0.649 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 2.268 -3.015 1.116 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 3.060 -3.310 -0.038 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 4.485 -2.812 0.058 0.00 0.00 -0.010 A ATOM 38 C LIG 1 5.187 -2.477 -1.111 0.00 0.00 +0.015 A ATOM 39 C LIG 1 6.518 -2.029 -1.060 0.00 0.00 -0.018 A ATOM 40 C LIG 1 7.165 -1.927 0.193 0.00 0.00 -0.018 A ATOM 41 C LIG 1 8.496 -1.478 0.248 0.00 0.00 +0.008 A ATOM 42 C LIG 1 9.181 -1.136 -0.918 0.00 0.00 +0.001 A ATOM 43 C LIG 1 8.544 -1.237 -2.154 0.00 0.00 +0.001 A ATOM 44 C LIG 1 6.466 -2.278 1.356 0.00 0.00 +0.009 A ATOM 45 C LIG 1 7.221 -1.681 -2.225 0.00 0.00 +0.008 A ATOM 46 C LIG 1 5.144 -2.724 1.289 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11