REMARK Name = BDB036535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.737 0.659 2.584 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.496 0.219 1.464 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -1.877 -0.527 0.449 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.519 -0.792 0.603 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.249 -0.373 1.672 0.00 0.00 +0.068 A ATOM 6 C LIG 1 1.543 -0.879 1.379 0.00 0.00 +0.188 A ATOM 7 N LIG 1 1.555 -1.542 0.219 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.258 -1.497 -0.260 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -0.365 0.370 2.697 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.754 1.866 4.653 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -2.458 1.363 3.524 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 -3.864 0.598 1.403 0.00 0.00 -0.297 N ATOM 13 H LIG 1 -4.218 0.798 2.341 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -4.715 0.638 0.355 0.00 0.00 +0.119 A ATOM 15 N LIG 1 -4.327 0.832 -0.946 0.00 0.00 -0.264 N ATOM 16 H LIG 1 -3.389 0.980 -1.294 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 -5.347 0.863 -1.822 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 -6.419 0.725 -1.042 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -6.091 0.609 0.322 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 -7.869 0.726 -1.591 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -8.731 -0.497 -1.403 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -8.209 -0.153 -2.767 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 2.662 -0.675 2.171 0.00 0.00 -0.196 N ATOM 24 H LIG 1 2.617 -0.118 3.017 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 4.120 -1.472 1.962 0.00 0.00 +0.077 S ATOM 26 O LIG 1 4.993 -0.908 2.974 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 3.834 -2.889 1.934 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 4.712 -0.884 0.400 0.00 0.00 +0.151 A ATOM 29 C LIG 1 5.231 -1.744 -0.564 0.00 0.00 +0.147 A ATOM 30 C LIG 1 5.687 -1.227 -1.782 0.00 0.00 +0.056 A ATOM 31 C LIG 1 5.602 0.146 -2.061 0.00 0.00 -0.014 A ATOM 32 C LIG 1 5.072 1.019 -1.085 0.00 0.00 -0.016 A ATOM 33 C LIG 1 4.996 2.394 -1.362 0.00 0.00 +0.008 A ATOM 34 C LIG 1 5.436 2.900 -2.586 0.00 0.00 +0.001 A ATOM 35 C LIG 1 5.960 2.040 -3.546 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.044 0.672 -3.286 0.00 0.00 +0.008 A ATOM 37 C LIG 1 4.638 0.495 0.142 0.00 0.00 +0.041 A BRANCH 29 38 ATOM 38 O LIG 1 5.415 -3.075 -0.314 0.00 0.00 -0.493 OA ATOM 39 C LIG 1 4.471 -3.869 -1.036 0.00 0.00 +0.277 C ENDBRANCH 29 38 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 8