REMARK Name = BDB036308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.104 -1.218 -0.319 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.492 -1.893 -1.404 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.895 -2.066 -1.474 0.00 0.00 -0.010 A ATOM 4 C LIG 1 1.284 -2.778 -2.659 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.216 -3.123 -3.451 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.697 -1.549 -0.427 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.130 -0.871 0.660 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.260 -2.604 -2.785 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.259 -0.728 0.700 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.596 -0.991 -0.186 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -4.451 1.286 -1.985 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -5.144 0.044 -1.823 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -5.932 -0.034 -0.717 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -5.582 0.319 0.576 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -6.505 0.115 1.613 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -7.744 -0.436 1.322 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -8.014 -0.771 0.009 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -8.901 -0.698 2.559 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -4.014 0.975 1.016 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -3.630 0.348 2.264 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -4.129 2.414 0.916 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.927 0.455 -0.157 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -7.134 -0.589 -1.006 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -3.005 1.099 -1.497 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -5.863 1.909 -4.002 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -4.457 1.645 -3.480 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 1.975 -0.324 1.808 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.265 0.386 1.347 0.00 0.00 -0.031 A ATOM 29 C LIG 1 3.223 1.734 0.882 0.00 0.00 -0.017 A ATOM 30 C LIG 1 1.944 2.527 0.828 0.00 0.00 +0.046 C ATOM 31 C LIG 1 4.439 2.323 0.470 0.00 0.00 +0.119 A ATOM 32 N LIG 1 4.690 3.590 0.004 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 5.984 3.687 -0.266 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 6.542 2.498 0.020 0.00 0.00 -0.243 N ATOM 35 C LIG 1 7.952 2.297 -0.190 0.00 0.00 +0.175 C ATOM 36 C LIG 1 5.622 1.599 0.495 0.00 0.00 +0.131 A ATOM 37 C LIG 1 5.704 0.272 0.913 0.00 0.00 +0.154 A ATOM 38 C LIG 1 4.499 -0.303 1.345 0.00 0.00 +0.052 A BRANCH 37 39 ATOM 39 O LIG 1 6.920 -0.344 0.885 0.00 0.00 -0.432 OA BRANCH 39 40 ATOM 40 C LIG 1 6.930 -1.761 0.979 0.00 0.00 +0.541 C ATOM 41 F LIG 1 8.221 -2.156 0.837 0.00 0.00 -0.166 F ATOM 42 F LIG 1 6.248 -2.282 -0.070 0.00 0.00 -0.166 F ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 2.103 -1.322 2.979 0.00 0.00 +0.133 C BRANCH 43 44 ATOM 44 C LIG 1 2.351 -2.755 2.592 0.00 0.00 +0.306 C ATOM 45 O LIG 1 3.424 -3.250 2.287 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 1.234 -3.505 2.618 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 1.518 -4.393 2.316 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 7 27 TORSDOF 10