REMARK Name = BDB012244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.029 -2.491 3.296 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 1.101 -2.073 2.874 0.00 0.00 +0.213 C ATOM 3 N LIG 1 1.240 -0.946 2.092 0.00 0.00 -0.312 N ATOM 4 H LIG 1 2.135 -0.801 1.632 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.081 -0.229 1.583 0.00 0.00 +0.073 C ATOM 6 C LIG 1 -0.337 -0.803 0.224 0.00 0.00 +0.023 C ATOM 7 C LIG 1 -1.488 -0.018 -0.401 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -1.157 1.476 -0.503 0.00 0.00 +0.077 C ATOM 9 C LIG 1 -0.777 2.047 0.868 0.00 0.00 +0.015 C ATOM 10 C LIG 1 0.380 1.271 1.494 0.00 0.00 +0.023 C BRANCH 8 11 ATOM 11 C LIG 1 -2.280 2.240 -1.112 0.00 0.00 +0.221 A ATOM 12 O LIG 1 -3.490 2.221 -0.473 0.00 0.00 -0.420 OA ATOM 13 C LIG 1 -4.253 3.011 -1.297 0.00 0.00 +0.248 A ATOM 14 N LIG 1 -3.570 3.464 -2.330 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 -2.290 2.964 -2.211 0.00 0.00 -0.112 NA BRANCH 13 16 ATOM 16 C LIG 1 -5.646 3.223 -0.925 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -6.206 2.633 0.219 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -7.546 2.850 0.550 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -8.343 3.659 -0.257 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.802 4.253 -1.395 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.463 4.035 -1.726 0.00 0.00 +0.013 A ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 2 22 ATOM 22 C LIG 1 2.404 -2.794 3.129 0.00 0.00 +0.096 C BRANCH 22 23 ATOM 23 C LIG 1 2.678 -3.765 1.982 0.00 0.00 +0.020 C BRANCH 23 24 ATOM 24 C LIG 1 4.082 -4.363 1.994 0.00 0.00 +0.078 C BRANCH 24 25 ATOM 25 S LIG 1 5.430 -3.154 1.792 0.00 0.00 -0.088 S BRANCH 25 26 ATOM 26 C LIG 1 4.989 -2.471 0.261 0.00 0.00 +0.169 A ATOM 27 N LIG 1 5.411 -3.206 -0.801 0.00 0.00 -0.301 N ATOM 28 H LIG 1 5.942 -4.050 -0.648 0.00 0.00 +0.171 HD ATOM 29 C LIG 1 5.131 -2.862 -2.096 0.00 0.00 +0.260 A ATOM 30 O LIG 1 5.476 -3.554 -3.046 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 4.384 -1.602 -2.269 0.00 0.00 +0.065 A ATOM 32 C LIG 1 4.031 -0.897 -1.112 0.00 0.00 +0.079 A ATOM 33 C LIG 1 3.369 0.324 -1.254 0.00 0.00 +0.028 A ATOM 34 C LIG 1 3.042 0.814 -2.522 0.00 0.00 +0.002 A ATOM 35 C LIG 1 3.384 0.089 -3.665 0.00 0.00 +0.001 A ATOM 36 C LIG 1 4.063 -1.123 -3.542 0.00 0.00 +0.015 A ATOM 37 N LIG 1 4.318 -1.371 0.182 0.00 0.00 -0.223 NA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 8