REMARK Name = BDB045074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.089 -0.568 1.435 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.777 -0.770 1.067 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.252 -1.639 0.181 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -2.845 -2.295 -0.315 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -0.880 -1.758 -0.025 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -0.440 -2.836 -0.989 0.00 0.00 +0.051 C ATOM 7 C LIG 1 0.975 -2.618 -1.507 0.00 0.00 +0.014 C ATOM 8 C LIG 1 1.929 -2.335 -0.362 0.00 0.00 +0.080 C ATOM 9 C LIG 1 1.462 -1.141 0.435 0.00 0.00 +0.162 C ATOM 10 O LIG 1 2.271 -0.391 0.976 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -0.006 -0.937 0.606 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -0.447 0.175 1.559 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -1.942 0.122 1.777 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.763 0.842 2.619 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -4.053 0.425 2.398 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -4.877 0.787 2.857 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 -0.032 1.552 1.115 0.00 0.00 +0.118 A ATOM 18 O LIG 1 1.061 2.072 1.745 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 1.350 3.270 1.167 0.00 0.00 +0.169 A ATOM 20 C LIG 1 0.400 3.556 0.209 0.00 0.00 +0.057 A ATOM 21 C LIG 1 -0.485 2.445 0.166 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 2.770 4.165 1.626 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 3.885 3.351 0.576 0.00 0.00 +0.175 A ATOM 24 N LIG 1 3.962 1.985 0.484 0.00 0.00 -0.330 N ATOM 25 H LIG 1 3.355 1.311 0.948 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 4.938 1.694 -0.438 0.00 0.00 +0.102 A ATOM 27 C LIG 1 5.423 2.934 -0.836 0.00 0.00 +0.093 A ATOM 28 C LIG 1 6.444 3.000 -1.799 0.00 0.00 +0.030 A ATOM 29 C LIG 1 6.956 1.808 -2.332 0.00 0.00 +0.005 A ATOM 30 C LIG 1 6.454 0.576 -1.913 0.00 0.00 +0.040 A ATOM 31 C LIG 1 5.442 0.504 -0.953 0.00 0.00 +0.149 A ATOM 32 F LIG 1 4.971 -0.685 -0.564 0.00 0.00 -0.203 F ATOM 33 N LIG 1 4.771 3.949 -0.187 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 34 ATOM 34 C LIG 1 -5.340 -1.142 1.011 0.00 0.00 +0.357 C ATOM 35 O LIG 1 -6.428 -0.815 1.471 0.00 0.00 -0.243 OA BRANCH 34 36 ATOM 36 O LIG 1 -5.145 -2.058 0.019 0.00 0.00 -0.460 OA BRANCH 36 38 ATOM 37 C LIG 1 -6.897 -1.698 -1.610 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -6.347 -2.616 -0.533 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 6