REMARK Name = BDB011874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.805 -1.362 0.847 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -2.233 0.105 1.033 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -3.580 0.367 0.341 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.221 1.085 0.582 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -1.221 2.356 1.170 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -2.087 2.683 1.984 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.527 0.774 -0.620 0.00 0.00 +0.058 A ATOM 8 C LIG 1 0.410 -0.283 -0.663 0.00 0.00 +0.058 A ATOM 9 C LIG 1 1.156 -0.465 -1.837 0.00 0.00 +0.025 A ATOM 10 C LIG 1 0.948 0.346 -2.956 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -0.005 1.357 -2.918 0.00 0.00 +0.002 A ATOM 12 N LIG 1 0.654 -1.110 0.482 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -0.739 1.571 -1.754 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.358 -1.521 1.352 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -0.122 -2.013 2.459 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -3.134 -3.510 1.263 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -2.660 -2.280 1.616 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -2.599 -2.190 2.626 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -3.576 -4.236 2.158 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -3.138 -3.990 -0.205 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -1.740 -4.450 -0.617 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -3.949 -3.422 -2.439 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -3.719 -2.946 -1.081 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -4.620 -2.676 -0.678 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -0.034 3.249 0.918 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 -0.557 4.842 0.350 0.00 0.00 -0.025 S ATOM 27 O LIG 1 -1.106 5.606 1.451 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -1.282 4.687 -0.897 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 0.993 5.604 -0.061 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 2.041 -1.466 0.818 0.00 0.00 +0.152 C BRANCH 30 31 ATOM 31 C LIG 1 2.889 -0.256 1.164 0.00 0.00 +0.013 A ATOM 32 C LIG 1 4.034 0.087 0.419 0.00 0.00 +0.125 A ATOM 33 C LIG 1 4.774 1.221 0.774 0.00 0.00 +0.047 A ATOM 34 C LIG 1 4.391 2.007 1.865 0.00 0.00 +0.023 A ATOM 35 C LIG 1 3.269 1.660 2.609 0.00 0.00 +0.042 A ATOM 36 CL LIG 1 2.797 2.634 3.944 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 2.523 0.536 2.270 0.00 0.00 +0.028 A BRANCH 32 38 ATOM 38 O LIG 1 4.341 -0.739 -0.628 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 5.555 -0.493 -1.329 0.00 0.00 +0.277 C ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 8