REMARK Name = BDB058706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.773 -1.574 0.801 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.245 -0.160 0.631 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.502 0.541 1.653 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.164 1.795 1.151 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.578 2.737 1.876 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.985 2.379 3.162 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.669 1.137 3.701 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 1.899 3.501 4.099 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.677 1.866 -0.116 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -0.572 2.651 -0.747 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -0.071 0.209 2.957 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -1.329 0.704 -0.465 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -1.907 0.528 -1.770 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -2.424 -0.467 -2.247 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.822 1.667 -2.492 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -2.230 1.408 -3.346 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -4.136 -0.893 0.531 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -3.801 -0.022 0.926 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -3.188 -1.859 0.225 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -3.465 -2.912 -0.345 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -6.245 0.310 0.696 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -5.550 -0.941 0.128 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -5.688 -0.921 -1.401 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -6.251 -2.181 0.707 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -0.748 -2.576 0.461 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -0.448 -3.577 1.364 0.00 0.00 +0.329 C ATOM 27 O LIG 1 0.308 -4.521 1.177 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.261 -2.713 -0.913 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 0.852 -1.751 -1.272 0.00 0.00 -0.030 A ATOM 30 C LIG 1 1.847 -1.396 -0.350 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.831 -0.462 -0.682 0.00 0.00 +0.046 A ATOM 32 C LIG 1 2.844 0.111 -1.953 0.00 0.00 +0.121 A ATOM 33 C LIG 1 1.916 -0.300 -2.908 0.00 0.00 +0.046 A ATOM 34 C LIG 1 0.924 -1.224 -2.570 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 3.764 1.038 -2.361 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 4.010 2.091 -1.413 0.00 0.00 +0.266 C BRANCH 36 37 ATOM 37 C LIG 1 5.314 1.932 -0.657 0.00 0.00 +0.008 A ATOM 38 C LIG 1 5.594 2.717 0.477 0.00 0.00 +0.049 A ATOM 39 CL LIG 1 4.470 3.892 1.066 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 6.803 2.580 1.166 0.00 0.00 +0.040 A ATOM 41 C LIG 1 7.750 1.663 0.720 0.00 0.00 +0.042 A ATOM 42 CL LIG 1 9.240 1.493 1.566 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 7.505 0.888 -0.409 0.00 0.00 +0.020 A ATOM 44 C LIG 1 6.297 1.026 -1.097 0.00 0.00 +0.010 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11