REMARK Name = BDB023118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.662 2.248 -0.196 0.00 0.00 +0.082 S ATOM 2 O LIG 1 -2.924 3.244 -1.218 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -3.081 2.472 1.169 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -2.675 0.154 -1.964 0.00 0.00 +0.151 A ATOM 5 C LIG 1 -3.266 0.708 -0.818 0.00 0.00 +0.192 A ATOM 6 C LIG 1 -4.329 0.043 -0.201 0.00 0.00 +0.159 A ATOM 7 C LIG 1 -4.786 -1.176 -0.728 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -4.165 -1.744 -1.839 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -3.106 -1.083 -2.454 0.00 0.00 +0.048 A BRANCH 4 10 ATOM 10 O LIG 1 -1.623 0.782 -2.582 0.00 0.00 -0.490 OA BRANCH 10 12 ATOM 11 C LIG 1 -0.933 2.255 -4.326 0.00 0.00 +0.048 C ATOM 12 C LIG 1 -1.992 1.262 -3.883 0.00 0.00 +0.226 C ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 6 13 ATOM 13 O LIG 1 -5.003 0.623 0.849 0.00 0.00 -0.454 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.197 -0.148 1.973 0.00 0.00 +0.129 A ATOM 15 C LIG 1 -6.475 -0.144 2.533 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -6.733 -0.886 3.685 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -5.708 -1.619 4.286 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.423 -1.601 3.740 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -4.163 -0.860 2.587 0.00 0.00 +0.046 A ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 N LIG 1 -1.006 2.083 -0.161 0.00 0.00 -0.179 N ATOM 21 H LIG 1 -0.560 2.616 -0.896 0.00 0.00 +0.177 HD ATOM 22 C LIG 1 -0.348 1.017 0.463 0.00 0.00 +0.298 C ATOM 23 O LIG 1 -0.941 0.172 1.119 0.00 0.00 -0.265 OA BRANCH 22 24 ATOM 24 C LIG 1 1.082 1.011 0.223 0.00 0.00 +0.192 A ATOM 25 O LIG 1 1.797 -0.078 0.660 0.00 0.00 -0.450 OA ATOM 26 C LIG 1 3.100 0.121 0.332 0.00 0.00 +0.140 A ATOM 27 C LIG 1 3.250 1.335 -0.318 0.00 0.00 +0.056 A ATOM 28 C LIG 1 4.537 1.695 -0.732 0.00 0.00 +0.136 A ATOM 29 C LIG 1 5.616 0.842 -0.480 0.00 0.00 +0.062 A ATOM 30 C LIG 1 5.439 -0.378 0.191 0.00 0.00 +0.036 A ATOM 31 F LIG 1 4.747 2.853 -1.373 0.00 0.00 -0.205 F ATOM 32 C LIG 1 4.149 -0.758 0.601 0.00 0.00 +0.070 A ATOM 33 C LIG 1 1.951 1.905 -0.383 0.00 0.00 +0.066 A BRANCH 30 34 ATOM 34 N LIG 1 6.541 -1.231 0.424 0.00 0.00 -0.330 N ATOM 35 C LIG 1 7.923 -0.856 0.537 0.00 0.00 +0.106 C ATOM 36 C LIG 1 8.161 -2.243 1.144 0.00 0.00 +0.038 C ATOM 37 C LIG 1 6.660 -2.232 1.448 0.00 0.00 +0.106 C ENDBRANCH 30 34 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 8