REMARK Name = BDB031906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.501 0.616 2.085 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.027 -0.679 1.802 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.724 -0.825 1.312 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.139 0.243 1.116 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.343 -0.338 0.607 0.00 0.00 +0.152 A ATOM 6 N LIG 1 -1.225 -1.664 0.492 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 0.314 1.537 1.432 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.015 -1.928 0.929 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.326 -2.893 0.936 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 1.623 1.700 1.912 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.473 -0.675 -1.903 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.249 0.070 -0.739 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.085 -0.121 0.354 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.125 0.472 1.736 0.00 0.00 +0.081 C ATOM 15 C LIG 1 3.915 0.823 2.581 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.326 -0.181 2.381 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.864 -1.051 1.450 0.00 0.00 -0.284 N ATOM 18 H LIG 1 7.683 -1.610 1.636 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.722 0.035 3.514 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 4.789 1.913 1.990 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.150 -1.030 0.251 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.412 -1.763 -0.885 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.554 -1.576 -1.971 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 2.506 0.132 -2.968 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.716 -0.613 -3.043 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.423 0.416 0.295 0.00 0.00 -0.294 N ATOM 27 H LIG 1 -2.377 1.421 0.450 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.695 0.073 -0.218 0.00 0.00 +0.093 A ATOM 29 C LIG 1 -4.637 1.105 -0.436 0.00 0.00 +0.146 A ATOM 30 C LIG 1 -5.898 0.808 -0.943 0.00 0.00 +0.094 A ATOM 31 C LIG 1 -6.170 -0.522 -1.216 0.00 0.00 +0.180 A ATOM 32 N LIG 1 -5.318 -1.556 -1.029 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 -4.098 -1.225 -0.533 0.00 0.00 +0.140 A BRANCH 31 34 ATOM 34 S LIG 1 -7.765 -0.968 -1.859 0.00 0.00 +0.011 S ATOM 35 O LIG 1 -8.746 -0.566 -0.865 0.00 0.00 -0.168 OA ATOM 36 O LIG 1 -7.835 -0.452 -3.215 0.00 0.00 -0.168 OA ATOM 37 C LIG 1 -7.769 -2.738 -1.942 0.00 0.00 +0.202 C ENDBRANCH 31 34 BRANCH 29 38 ATOM 38 O LIG 1 -4.198 2.370 -0.112 0.00 0.00 -0.493 OA ATOM 39 C LIG 1 -5.119 3.440 -0.295 0.00 0.00 +0.277 C ENDBRANCH 29 38 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6