REMARK Name = BDB029981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.193 2.011 1.796 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 2.772 1.765 0.986 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.771 1.539 3.705 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.515 1.403 3.143 0.00 0.00 -0.228 N ATOM 5 H LIG 1 1.763 1.489 3.833 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 3.943 1.457 4.916 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.220 1.047 0.867 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.129 0.865 1.728 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.923 1.731 2.809 0.00 0.00 +0.075 A ATOM 10 C LIG 1 5.827 2.757 3.066 0.00 0.00 +0.154 A ATOM 11 F LIG 1 5.631 3.593 4.097 0.00 0.00 -0.203 F ATOM 12 C LIG 1 6.922 2.935 2.225 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 8.047 4.210 2.510 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 7.119 2.090 1.127 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 7.975 -1.426 -3.061 0.00 0.00 +0.150 C ATOM 16 N LIG 1 7.134 -0.925 -2.002 0.00 0.00 -0.339 N ATOM 17 C LIG 1 7.485 0.015 -1.073 0.00 0.00 +0.115 A ATOM 18 C LIG 1 6.370 0.160 -0.275 0.00 0.00 +0.089 A ATOM 19 N LIG 1 5.359 -0.672 -0.709 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 5.851 -1.312 -1.747 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.541 2.161 1.405 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.481 2.960 0.203 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.147 2.526 2.625 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 0.144 0.460 1.000 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -1.358 0.212 0.791 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -1.615 -1.305 0.743 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -3.087 -1.635 0.501 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -3.605 -0.959 -0.773 0.00 0.00 +0.073 C ATOM 29 C LIG 1 -3.365 0.553 -0.736 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -1.893 0.883 -0.485 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 -4.990 -1.299 -1.073 0.00 0.00 -0.308 N ATOM 32 H LIG 1 -5.196 -1.554 -2.030 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -6.056 -0.994 -0.249 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -5.951 -0.440 0.839 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -7.405 -1.344 -0.774 0.00 0.00 +0.037 A ATOM 36 C LIG 1 -8.498 -0.564 -0.376 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -9.778 -0.857 -0.845 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -9.974 -1.937 -1.705 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.893 -2.729 -2.090 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -7.609 -2.439 -1.623 0.00 0.00 +0.013 A ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8