REMARK Name = BDB023337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.443 -1.706 -2.521 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -1.998 -3.017 -2.244 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.262 -1.274 -3.890 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 -3.755 1.538 -1.704 0.00 0.00 -0.040 A ATOM 5 C LIG 1 -2.972 0.564 -2.356 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -2.418 -0.516 -1.653 0.00 0.00 +0.150 A ATOM 7 C LIG 1 -2.641 -0.649 -0.287 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.394 0.312 0.382 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -3.949 1.389 -0.320 0.00 0.00 +0.008 A BRANCH 4 11 ATOM 10 C LIG 1 -5.239 3.653 -1.674 0.00 0.00 +0.015 C ATOM 11 C LIG 1 -4.333 2.718 -2.506 0.00 0.00 -0.013 C ATOM 12 C LIG 1 -5.185 2.193 -3.681 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -3.174 3.571 -3.060 0.00 0.00 +0.015 C ENDBRANCH 4 11 BRANCH 7 14 ATOM 14 O LIG 1 -2.078 -1.680 0.422 0.00 0.00 -0.487 OA BRANCH 14 15 ATOM 15 C LIG 1 -3.021 -2.674 0.890 0.00 0.00 +0.174 C ATOM 16 C LIG 1 -2.379 -3.984 1.419 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -3.475 -4.007 2.500 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -3.587 -2.482 2.319 0.00 0.00 +0.045 C ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 6 BRANCH 1 19 ATOM 19 N LIG 1 0.037 -1.669 -1.775 0.00 0.00 -0.179 N ATOM 20 H LIG 1 0.208 -2.494 -1.215 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 0.785 -0.500 -1.589 0.00 0.00 +0.298 C ATOM 22 O LIG 1 0.416 0.589 -2.002 0.00 0.00 -0.265 OA BRANCH 21 23 ATOM 23 C LIG 1 2.014 -0.724 -0.855 0.00 0.00 +0.192 A ATOM 24 O LIG 1 2.676 0.375 -0.366 0.00 0.00 -0.450 OA ATOM 25 C LIG 1 3.792 -0.065 0.274 0.00 0.00 +0.140 A ATOM 26 C LIG 1 3.878 -1.444 0.194 0.00 0.00 +0.056 A ATOM 27 C LIG 1 4.987 -2.060 0.786 0.00 0.00 +0.136 A ATOM 28 C LIG 1 5.948 -1.285 1.444 0.00 0.00 +0.062 A ATOM 29 C LIG 1 5.823 0.110 1.531 0.00 0.00 +0.036 A ATOM 30 F LIG 1 5.141 -3.389 0.723 0.00 0.00 -0.205 F ATOM 31 C LIG 1 4.726 0.744 0.920 0.00 0.00 +0.070 A ATOM 32 C LIG 1 2.732 -1.865 -0.531 0.00 0.00 +0.066 A BRANCH 29 33 ATOM 33 N LIG 1 6.800 0.882 2.200 0.00 0.00 -0.330 N ATOM 34 C LIG 1 7.739 0.437 3.191 0.00 0.00 +0.106 C ATOM 35 C LIG 1 7.947 1.914 3.540 0.00 0.00 +0.038 C ATOM 36 C LIG 1 6.586 2.136 2.873 0.00 0.00 +0.106 C ENDBRANCH 29 33 ENDBRANCH 21 23 ENDBRANCH 1 19 TORSDOF 7