REMARK Name = BDB013028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.861 -0.350 0.034 0.00 0.00 +0.048 A ATOM 2 C LIG 1 1.092 0.838 -0.112 0.00 0.00 +0.173 A ATOM 3 N LIG 1 -0.266 0.731 0.054 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -0.750 2.000 -0.065 0.00 0.00 +0.232 A ATOM 5 N LIG 1 0.231 2.826 -0.351 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -0.912 -0.479 0.320 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -0.208 -1.569 0.463 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 1.397 2.093 -0.379 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 1.163 -1.475 0.311 0.00 0.00 +0.126 A ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 6.124 -0.453 -0.428 0.00 0.00 +0.091 A ATOM 11 C LIG 1 5.542 -1.087 0.668 0.00 0.00 +0.066 A ATOM 12 C LIG 1 4.158 -1.053 0.812 0.00 0.00 +0.133 A ATOM 13 F LIG 1 3.623 -1.648 1.890 0.00 0.00 -0.205 F ATOM 14 C LIG 1 3.333 -0.411 -0.125 0.00 0.00 +0.022 A ATOM 15 C LIG 1 3.944 0.213 -1.226 0.00 0.00 +0.013 A ATOM 16 C LIG 1 5.333 0.187 -1.385 0.00 0.00 +0.028 A BRANCH 10 18 ATOM 17 C LIG 1 8.427 1.012 0.125 0.00 0.00 +0.200 C ATOM 18 S LIG 1 7.887 -0.497 -0.635 0.00 0.00 -0.006 S ATOM 19 O LIG 1 8.156 -0.414 -2.058 0.00 0.00 -0.170 OA ATOM 20 O LIG 1 8.388 -1.606 0.153 0.00 0.00 -0.170 OA ENDBRANCH 10 18 ENDBRANCH 1 14 BRANCH 6 21 ATOM 21 N LIG 1 -2.282 -0.532 0.454 0.00 0.00 -0.310 N ATOM 22 H LIG 1 -2.510 -1.432 0.880 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.114 -0.390 -0.738 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 -4.549 -0.669 -0.382 0.00 0.00 -0.024 A ATOM 25 C LIG 1 -5.320 0.234 0.342 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.957 1.545 0.933 0.00 0.00 +0.080 C ATOM 27 C LIG 1 -6.354 2.050 1.297 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -7.246 0.921 1.423 0.00 0.00 -0.491 OA ATOM 29 C LIG 1 -6.631 -0.062 0.693 0.00 0.00 +0.124 A ATOM 30 C LIG 1 -7.231 -1.254 0.350 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -6.481 -2.175 -0.381 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.154 -1.887 -0.742 0.00 0.00 +0.005 A ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 6 21 TORSDOF 5