REMARK Name = BDB053595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.691 0.597 -0.358 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.274 0.930 -0.965 0.00 0.00 +0.043 C ATOM 3 C LIG 1 0.837 0.035 -0.391 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.182 0.364 -0.876 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.248 -0.255 -0.233 0.00 0.00 +0.219 C ATOM 6 O LIG 1 3.062 -1.109 0.638 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.282 1.403 -1.897 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.263 1.177 -3.007 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.171 0.975 -2.499 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.666 0.132 -0.654 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.053 -0.540 -1.985 0.00 0.00 +0.045 C ATOM 12 C LIG 1 6.319 -1.349 -1.696 0.00 0.00 +0.132 C ATOM 13 C LIG 1 6.259 -1.657 -0.190 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.716 -0.344 0.367 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 5.408 -2.823 0.090 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 4.747 -2.970 -0.681 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 4.784 -2.600 0.880 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 6.362 -2.530 -2.486 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 6.519 -3.268 -1.861 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -2.111 -0.888 -0.544 0.00 0.00 -0.007 A ATOM 21 C LIG 1 -2.079 -1.895 0.476 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -2.476 -3.219 0.136 0.00 0.00 +0.049 A ATOM 23 CL LIG 1 -2.482 -4.513 1.298 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -2.893 -3.558 -1.152 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.939 -2.588 -2.136 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -2.561 -1.281 -1.833 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 -1.678 -1.633 1.873 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -0.360 -1.861 2.305 0.00 0.00 +0.012 A ATOM 29 C LIG 1 0.021 -1.631 3.634 0.00 0.00 -0.050 A ATOM 30 C LIG 1 1.438 -1.850 4.075 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -0.940 -1.189 4.551 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -2.259 -0.984 4.147 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -2.625 -1.207 2.819 0.00 0.00 +0.008 A ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -1.582 0.930 1.031 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -1.541 1.894 1.134 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -2.771 1.584 -0.914 0.00 0.00 +0.040 C BRANCH 36 37 ATOM 37 C LIG 1 -4.128 1.486 -0.195 0.00 0.00 +0.005 C BRANCH 37 38 ATOM 38 C LIG 1 -5.173 2.474 -0.726 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -4.776 3.948 -0.622 0.00 0.00 +0.159 C BRANCH 39 41 ATOM 40 C LIG 1 -5.255 4.471 1.646 0.00 0.00 +0.193 C ATOM 41 O LIG 1 -4.247 4.284 0.658 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 12