REMARK Name = BDB045244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.926 0.839 -2.828 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.556 2.192 -2.788 0.00 0.00 -0.295 N ATOM 3 O LIG 1 1.357 0.264 -3.823 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 1.523 -0.522 0.634 0.00 0.00 +0.163 A ATOM 5 C LIG 1 0.600 -1.575 0.685 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -0.174 -1.857 -0.448 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -0.073 -1.067 -1.595 0.00 0.00 +0.017 A ATOM 8 C LIG 1 0.798 0.023 -1.604 0.00 0.00 +0.041 A ATOM 9 C LIG 1 1.611 0.289 -0.500 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 0.402 -2.437 1.728 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 0.543 -1.885 3.032 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 2.352 -0.227 1.684 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 3.631 -0.859 1.498 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 4.460 -0.602 2.753 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 5.882 -1.130 2.622 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 7.150 -3.085 2.267 0.00 0.00 +0.193 C ATOM 17 O LIG 1 5.844 -2.535 2.377 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 0.764 3.028 -3.988 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -0.064 2.572 -5.191 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.246 3.153 -4.351 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.249 2.771 -1.693 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 -1.749 2.468 -1.835 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -2.446 2.451 -0.455 0.00 0.00 +0.096 C ATOM 24 C LIG 1 -3.709 3.281 -0.681 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -3.269 4.293 -1.643 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -4.077 4.743 -2.074 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -2.501 3.541 -2.632 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 -2.712 1.041 -0.059 0.00 0.00 -0.185 NA ATOM 29 H LIG 1 -1.843 0.503 0.017 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 -3.587 0.828 1.383 0.00 0.00 +0.059 S ATOM 31 O LIG 1 -2.725 1.304 2.442 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 -4.927 1.331 1.191 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 C LIG 1 -3.678 -0.937 1.468 0.00 0.00 +0.109 A ATOM 34 C LIG 1 -3.134 -1.613 2.560 0.00 0.00 +0.074 A ATOM 35 C LIG 1 -3.177 -3.007 2.605 0.00 0.00 +0.122 A ATOM 36 C LIG 1 -3.779 -3.711 1.559 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -4.333 -3.027 0.471 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -4.284 -1.636 0.421 0.00 0.00 +0.029 A BRANCH 35 39 ATOM 39 O LIG 1 -2.606 -3.557 3.718 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -2.448 -4.971 3.725 0.00 0.00 +0.277 C ENDBRANCH 35 39 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14