REMARK Name = BDB037628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.114 -2.621 0.695 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.410 -1.531 -0.013 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.531 -0.232 0.484 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.323 0.444 -0.496 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.594 -0.365 -1.533 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -0.022 0.100 1.872 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.147 -0.892 2.186 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -0.936 -1.504 -1.283 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.744 -2.347 1.923 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.065 -3.238 2.713 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.912 1.787 -0.522 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.246 1.906 -0.140 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -3.872 3.238 -0.219 0.00 0.00 +0.193 C ATOM 14 C LIG 1 -5.236 3.273 0.529 0.00 0.00 +0.122 C ATOM 15 N LIG 1 -5.275 2.584 1.837 0.00 0.00 -0.301 NA ATOM 16 C LIG 1 -4.718 3.409 2.907 0.00 0.00 +0.105 C ATOM 17 C LIG 1 -4.633 1.250 1.792 0.00 0.00 +0.103 C ATOM 18 C LIG 1 -4.079 0.835 0.413 0.00 0.00 +0.125 C ATOM 19 O LIG 1 -1.268 2.764 -0.901 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -4.100 3.668 -1.620 0.00 0.00 +0.086 C ATOM 21 N LIG 1 -4.335 4.014 -2.705 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 8 22 ATOM 22 C LIG 1 -0.807 -2.452 -2.385 0.00 0.00 +0.114 C ATOM 23 C LIG 1 -2.147 -3.098 -2.756 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -1.947 -4.070 -3.909 0.00 0.00 +0.162 C ATOM 25 O LIG 1 -1.353 -3.416 -5.027 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -0.069 -2.865 -4.737 0.00 0.00 +0.162 C ATOM 27 C LIG 1 -0.164 -1.823 -3.632 0.00 0.00 +0.055 C ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 2.362 -0.619 1.399 0.00 0.00 -0.299 N ATOM 29 H LIG 1 2.303 -0.758 0.401 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.440 0.053 1.929 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.493 0.441 3.090 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 4.562 0.342 0.994 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.355 1.472 1.237 0.00 0.00 +0.025 A ATOM 34 C LIG 1 6.423 1.795 0.385 0.00 0.00 +0.056 A ATOM 35 C LIG 1 6.700 0.952 -0.703 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.924 -0.184 -0.939 0.00 0.00 +0.001 A ATOM 37 C LIG 1 4.857 -0.492 -0.092 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 7.289 3.001 0.658 0.00 0.00 +0.417 C ATOM 39 F LIG 1 7.758 3.585 -0.481 0.00 0.00 -0.166 F ATOM 40 F LIG 1 6.641 3.986 1.340 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.389 2.691 1.397 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 6 42 ATOM 42 C LIG 1 0.427 1.480 2.321 0.00 0.00 -0.001 C ATOM 43 C LIG 1 -0.383 2.741 2.207 0.00 0.00 +0.004 C ATOM 44 C LIG 1 0.873 2.570 1.385 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 1.127 -4.738 -0.111 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.124 -4.033 0.402 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8