REMARK Name = BDB040424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.986 2.167 -0.352 0.00 0.00 +0.223 C ATOM 2 N LIG 1 -0.080 3.022 -0.560 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.363 3.255 -1.500 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.279 1.781 0.779 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.793 1.772 -1.626 0.00 0.00 +0.066 C ATOM 6 C LIG 1 0.838 1.265 -2.734 0.00 0.00 +0.025 C ATOM 7 C LIG 1 2.470 3.060 -2.146 0.00 0.00 +0.025 C BRANCH 5 11 ATOM 8 C LIG 1 4.551 -1.480 -0.683 0.00 0.00 +0.105 A ATOM 9 C LIG 1 5.059 -0.268 -1.149 0.00 0.00 +0.029 A ATOM 10 C LIG 1 4.186 0.782 -1.450 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.794 0.636 -1.306 0.00 0.00 -0.033 A ATOM 12 C LIG 1 2.310 -0.611 -0.855 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.175 -1.665 -0.555 0.00 0.00 +0.029 A BRANCH 8 14 ATOM 14 S LIG 1 5.660 -2.821 -0.310 0.00 0.00 +0.060 S ATOM 15 O LIG 1 6.888 -2.583 -1.042 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 4.922 -4.055 -0.482 0.00 0.00 -0.153 OA BRANCH 14 18 ATOM 17 C LIG 1 4.865 -2.874 2.278 0.00 0.00 +0.131 C ATOM 18 N LIG 1 5.979 -2.613 1.349 0.00 0.00 -0.183 NA ATOM 19 C LIG 1 6.780 -1.436 1.728 0.00 0.00 +0.131 C ENDBRANCH 14 18 ENDBRANCH 8 14 ENDBRANCH 5 11 ENDBRANCH 1 5 BRANCH 2 20 ATOM 20 C LIG 1 -0.975 3.393 0.512 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 -2.162 2.466 0.553 0.00 0.00 -0.028 A ATOM 22 C LIG 1 -2.095 1.259 1.255 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -3.183 0.376 1.279 0.00 0.00 +0.047 A ATOM 24 CL LIG 1 -2.938 -1.095 2.161 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -4.386 0.672 0.601 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -4.423 1.881 -0.128 0.00 0.00 +0.047 A ATOM 27 CL LIG 1 -5.794 2.357 -1.075 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 -3.332 2.761 -0.148 0.00 0.00 +0.025 A BRANCH 25 29 ATOM 29 C LIG 1 -5.594 -0.262 0.625 0.00 0.00 +0.108 C ATOM 30 C LIG 1 -6.040 -0.647 2.034 0.00 0.00 +0.227 C ATOM 31 O LIG 1 -6.016 0.133 2.984 0.00 0.00 -0.275 OA ATOM 32 N LIG 1 -6.567 -1.908 2.185 0.00 0.00 -0.256 N ATOM 33 H LIG 1 -6.875 -2.144 3.118 0.00 0.00 +0.157 HD ATOM 34 C LIG 1 -6.946 -2.781 1.197 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -7.593 -3.790 1.458 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 -6.608 -2.384 -0.219 0.00 0.00 +0.097 C ATOM 37 C LIG 1 -5.378 -1.492 -0.264 0.00 0.00 +0.027 C ENDBRANCH 25 29 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 7