REMARK Name = BDB023335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.002 -1.138 -2.208 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -2.557 -2.474 -2.114 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -2.171 -0.367 -3.421 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 -3.810 1.776 -0.031 0.00 0.00 -0.040 A ATOM 5 C LIG 1 -3.329 0.973 -1.082 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -2.606 -0.204 -0.830 0.00 0.00 +0.150 A ATOM 7 C LIG 1 -2.357 -0.623 0.477 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -2.796 0.184 1.527 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -3.520 1.358 1.277 0.00 0.00 +0.008 A BRANCH 4 11 ATOM 10 C LIG 1 -5.074 3.820 0.919 0.00 0.00 +0.015 C ATOM 11 C LIG 1 -4.595 3.064 -0.340 0.00 0.00 -0.013 C ATOM 12 C LIG 1 -5.851 2.721 -1.171 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -3.702 4.033 -1.145 0.00 0.00 +0.015 C ENDBRANCH 4 11 BRANCH 7 14 ATOM 14 O LIG 1 -1.615 -1.753 0.693 0.00 0.00 -0.490 OA BRANCH 14 15 ATOM 15 C LIG 1 -2.163 -2.677 1.647 0.00 0.00 +0.232 C BRANCH 15 16 ATOM 16 C LIG 1 -3.278 -3.471 1.039 0.00 0.00 +0.027 C ATOM 17 C LIG 1 -4.712 -3.021 1.156 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -4.240 -4.228 1.919 0.00 0.00 +0.007 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 6 BRANCH 1 19 ATOM 19 N LIG 1 -0.374 -1.298 -1.927 0.00 0.00 -0.179 N ATOM 20 H LIG 1 -0.136 -2.233 -1.621 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 0.479 -0.215 -1.683 0.00 0.00 +0.298 C ATOM 22 O LIG 1 0.108 0.946 -1.772 0.00 0.00 -0.265 OA BRANCH 21 23 ATOM 23 C LIG 1 1.817 -0.618 -1.297 0.00 0.00 +0.192 A ATOM 24 O LIG 1 2.683 0.363 -0.879 0.00 0.00 -0.450 OA ATOM 25 C LIG 1 3.865 -0.230 -0.568 0.00 0.00 +0.140 A ATOM 26 C LIG 1 3.785 -1.596 -0.778 0.00 0.00 +0.056 A ATOM 27 C LIG 1 4.922 -2.364 -0.501 0.00 0.00 +0.136 A ATOM 28 C LIG 1 6.085 -1.745 -0.032 0.00 0.00 +0.062 A ATOM 29 C LIG 1 6.144 -0.356 0.162 0.00 0.00 +0.036 A ATOM 30 F LIG 1 4.906 -3.692 -0.676 0.00 0.00 -0.205 F ATOM 31 C LIG 1 5.005 0.425 -0.101 0.00 0.00 +0.070 A ATOM 32 C LIG 1 2.469 -1.842 -1.250 0.00 0.00 +0.066 A BRANCH 29 33 ATOM 33 N LIG 1 7.325 0.249 0.648 0.00 0.00 -0.330 N ATOM 34 C LIG 1 7.735 1.615 0.472 0.00 0.00 +0.106 C ATOM 35 C LIG 1 9.128 1.164 0.920 0.00 0.00 +0.038 C ATOM 36 C LIG 1 8.669 -0.241 0.519 0.00 0.00 +0.106 C ENDBRANCH 29 33 ENDBRANCH 21 23 ENDBRANCH 1 19 TORSDOF 8