REMARK Name = BDB047743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.720 -1.088 -1.628 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.596 -1.107 -0.540 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.130 -1.603 0.680 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.168 -2.083 0.835 0.00 0.00 +0.080 A ATOM 5 C LIG 1 1.036 -2.087 -0.268 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.331 -2.589 -0.027 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.709 -3.005 1.197 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.793 -2.956 2.167 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.536 -2.521 2.041 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.574 -1.586 -1.507 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.005 0.785 -2.925 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.116 -0.637 -2.861 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 3.260 -2.632 -1.093 0.00 0.00 -0.278 N ATOM 14 H LIG 1 2.871 -3.061 -1.922 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 4.601 -2.712 -0.949 0.00 0.00 +0.164 A ATOM 16 S LIG 1 5.573 -3.223 -2.283 0.00 0.00 -0.060 S ATOM 17 C LIG 1 6.994 -2.944 -1.367 0.00 0.00 +0.072 A ATOM 18 C LIG 1 6.660 -2.492 -0.106 0.00 0.00 +0.059 A ATOM 19 N LIG 1 5.295 -2.375 0.115 0.00 0.00 -0.229 NA BRANCH 18 20 ATOM 20 C LIG 1 7.590 -2.138 1.011 0.00 0.00 +0.152 C BRANCH 20 21 ATOM 21 C LIG 1 7.364 -0.732 1.559 0.00 0.00 +0.223 C ATOM 22 N LIG 1 6.038 -0.449 1.839 0.00 0.00 -0.285 N ATOM 23 H LIG 1 5.370 -1.151 1.504 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 8.321 0.013 1.767 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 5.484 0.724 2.378 0.00 0.00 +0.036 A ATOM 26 C LIG 1 4.088 0.792 2.447 0.00 0.00 +0.061 A ATOM 27 C LIG 1 3.472 1.923 2.974 0.00 0.00 +0.125 A ATOM 28 F LIG 1 2.135 1.978 3.031 0.00 0.00 -0.205 F ATOM 29 C LIG 1 4.219 2.997 3.439 0.00 0.00 +0.038 A ATOM 30 C LIG 1 5.609 2.937 3.375 0.00 0.00 +0.005 A ATOM 31 C LIG 1 6.239 1.803 2.848 0.00 0.00 +0.023 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 -2.860 -0.636 -0.770 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.722 -0.473 0.354 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -5.031 0.163 -0.118 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -4.796 1.560 -0.713 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -5.991 2.299 -1.129 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 -6.680 1.719 -2.293 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -8.055 2.375 -2.498 0.00 0.00 +0.175 C ATOM 39 O LIG 1 -8.951 2.166 -1.398 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -8.278 1.913 -0.158 0.00 0.00 +0.175 C ATOM 41 C LIG 1 -6.926 2.635 -0.044 0.00 0.00 +0.112 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11