REMARK Name = BDB037568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.440 2.574 0.799 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.284 1.849 0.468 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.300 0.525 0.054 0.00 0.00 +0.034 A ATOM 4 C LIG 1 1.040 0.177 -0.274 0.00 0.00 +0.153 A ATOM 5 N LIG 1 1.826 1.246 -0.088 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -1.547 -0.293 0.025 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.551 0.310 1.026 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.045 2.212 0.448 0.00 0.00 -0.246 N ATOM 9 C LIG 1 -2.652 1.847 0.877 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.759 2.401 0.893 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.043 -0.357 -1.419 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.229 0.769 -2.241 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.729 0.635 -3.539 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -3.053 -0.623 -4.026 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.534 -0.746 -5.270 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.886 -1.753 -3.241 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.386 -1.620 -1.944 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.781 3.334 1.023 0.00 0.00 +0.114 C ATOM 19 C LIG 1 1.410 3.690 2.470 0.00 0.00 +0.055 C ATOM 20 C LIG 1 1.689 5.159 2.758 0.00 0.00 +0.162 C ATOM 21 O LIG 1 2.898 5.544 2.118 0.00 0.00 -0.380 OA ATOM 22 C LIG 1 2.792 5.612 0.695 0.00 0.00 +0.162 C ATOM 23 C LIG 1 1.883 4.543 0.094 0.00 0.00 +0.055 C ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 1.529 -1.124 -0.801 0.00 0.00 +0.268 C ATOM 25 N LIG 1 2.910 -1.393 -0.898 0.00 0.00 -0.283 N ATOM 26 C LIG 1 3.305 -2.491 -1.769 0.00 0.00 +0.133 C ATOM 27 O LIG 1 0.716 -1.978 -1.162 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 3.973 -0.618 -0.207 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 4.554 0.433 -1.077 0.00 0.00 +0.085 C ATOM 30 N LIG 1 5.045 1.232 -1.763 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 5.063 -1.493 0.465 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 6.269 -1.881 -0.408 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 N LIG 1 7.213 -2.743 0.328 0.00 0.00 -0.308 NA ATOM 34 C LIG 1 6.733 -4.125 0.424 0.00 0.00 +0.104 C ATOM 35 C LIG 1 8.524 -2.732 -0.332 0.00 0.00 +0.104 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 36 ATOM 36 N LIG 1 -3.892 -0.272 0.954 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -4.599 0.290 0.492 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -4.141 -1.566 1.334 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -3.268 -2.308 1.772 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -5.532 -2.063 1.157 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -5.726 -3.443 0.998 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -7.016 -3.973 0.826 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -8.112 -3.097 0.820 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -7.924 -1.724 0.995 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -6.639 -1.207 1.167 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -7.199 -5.459 0.641 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -6.647 -6.184 1.653 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -6.622 -5.914 -0.505 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -8.505 -5.843 0.579 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 -1.840 4.528 -0.673 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -1.585 4.025 0.742 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 12