REMARK Name = BDB017912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.716 -0.442 1.317 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.864 -1.523 1.022 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.497 -1.299 0.952 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.432 -2.273 0.730 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.763 -1.589 0.795 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.592 -0.142 1.022 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.619 -3.457 0.525 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.914 -0.054 1.146 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.736 1.006 1.465 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.224 2.217 1.717 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.120 0.826 1.540 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.347 0.272 2.301 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.587 0.935 2.235 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.293 1.278 3.392 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.773 0.955 4.641 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.639 1.377 6.066 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.561 0.280 4.740 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.859 -0.067 3.580 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 5.234 -0.632 1.388 0.00 0.00 +0.116 C ATOM 20 C LIG 1 5.832 -0.084 2.688 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 6.492 0.430 -3.378 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.314 0.479 -1.947 0.00 0.00 -0.274 N ATOM 23 N LIG 1 6.752 1.547 -1.260 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 6.408 1.277 -0.001 0.00 0.00 +0.141 A ATOM 25 C LIG 1 5.758 0.025 0.139 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.731 -0.465 -1.157 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 5.547 -2.030 1.373 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 6.486 -2.096 1.131 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.093 0.474 -0.167 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.742 1.840 -0.389 0.00 0.00 +0.179 C BRANCH 30 31 ATOM 31 C LIG 1 -1.603 2.467 -1.476 0.00 0.00 +0.070 C ATOM 32 C LIG 1 -2.985 1.897 -1.787 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -1.852 1.646 -2.736 0.00 0.00 +0.019 C BRANCH 31 34 ATOM 34 C LIG 1 -1.379 3.933 -1.668 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -0.425 4.357 -2.303 0.00 0.00 -0.275 OA ATOM 36 N LIG 1 -2.286 4.748 -1.064 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -2.175 5.746 -1.174 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -3.076 4.393 -0.545 0.00 0.00 +0.145 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 39 ATOM 39 C LIG 1 -2.056 -2.227 0.573 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 -2.556 -2.175 -0.863 0.00 0.00 -0.005 A ATOM 41 C LIG 1 -3.908 -1.938 -1.207 0.00 0.00 +0.094 A ATOM 42 C LIG 1 -4.305 -1.873 -2.551 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -3.374 -2.089 -3.563 0.00 0.00 +0.043 A ATOM 44 CL LIG 1 -3.869 -2.007 -5.208 0.00 0.00 -0.083 Cl ATOM 45 C LIG 1 -2.054 -2.382 -3.253 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -1.653 -2.428 -1.916 0.00 0.00 +0.008 A BRANCH 41 47 ATOM 47 S LIG 1 -5.152 -1.750 0.061 0.00 0.00 -0.006 S ATOM 48 O LIG 1 -5.134 -0.351 0.441 0.00 0.00 -0.170 OA ATOM 49 O LIG 1 -4.922 -2.802 1.033 0.00 0.00 -0.170 OA ATOM 50 C LIG 1 -6.726 -2.093 -0.671 0.00 0.00 +0.200 C ENDBRANCH 41 47 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11