REMARK Name = BDB008023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.445 1.124 -0.128 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.684 2.030 0.790 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -1.530 1.250 0.927 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -1.611 0.609 2.217 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.816 0.998 2.802 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.238 0.551 4.062 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.396 -0.321 4.753 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.183 -0.729 4.211 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -2.870 -0.898 6.304 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -0.782 -0.272 2.949 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -3.435 1.851 1.927 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -4.327 2.300 2.087 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -3.091 2.884 -0.306 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -2.429 3.124 -1.306 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.334 3.384 -0.050 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.572 3.426 -2.131 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -4.875 4.247 -1.063 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 0.979 0.830 0.414 0.00 0.00 +0.238 C ATOM 19 N LIG 1 1.737 -0.046 -0.335 0.00 0.00 -0.311 N ATOM 20 H LIG 1 1.316 -0.463 -1.158 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 1.443 1.408 1.398 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 3.145 -0.290 -0.059 0.00 0.00 +0.073 C ATOM 23 C LIG 1 3.588 -1.648 -0.625 0.00 0.00 +0.022 C ATOM 24 C LIG 1 5.093 -1.742 -0.893 0.00 0.00 +0.002 C ATOM 25 C LIG 1 5.894 -0.799 -0.008 0.00 0.00 +0.000 C ATOM 26 C LIG 1 5.491 0.660 -0.226 0.00 0.00 +0.002 C ATOM 27 C LIG 1 4.020 0.839 -0.610 0.00 0.00 +0.022 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 28 ATOM 28 N LIG 1 -0.903 0.280 -1.256 0.00 0.00 -0.284 N ATOM 29 C LIG 1 -0.751 0.750 -2.549 0.00 0.00 +0.329 C ATOM 30 O LIG 1 -1.087 0.161 -3.569 0.00 0.00 -0.279 OA BRANCH 28 31 ATOM 31 C LIG 1 -1.586 -0.999 -1.045 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 C LIG 1 -0.666 -2.195 -0.991 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -0.408 -2.843 0.223 0.00 0.00 +0.005 A ATOM 34 C LIG 1 0.426 -3.962 0.269 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.005 -4.450 -0.900 0.00 0.00 +0.000 A ATOM 36 C LIG 1 0.750 -3.821 -2.116 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -0.080 -2.700 -2.162 0.00 0.00 +0.005 A ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 9