REMARK Name = BDB037316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.578 2.618 -0.677 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.423 2.361 0.088 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.138 1.143 0.677 0.00 0.00 +0.026 A ATOM 4 C LIG 1 1.218 1.222 1.067 0.00 0.00 +0.073 A ATOM 5 N LIG 1 1.734 2.423 0.776 0.00 0.00 -0.169 NA ATOM 6 C LIG 1 -1.129 0.037 0.757 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.542 0.609 0.515 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.679 3.172 0.351 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.562 1.606 -0.671 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.452 1.529 -1.527 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.695 -1.048 -0.225 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.629 -2.377 0.239 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.271 -3.420 -0.616 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.019 -3.146 -1.945 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.351 -4.147 -2.769 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.042 -1.848 -2.433 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.403 -0.802 -1.579 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.794 4.589 0.376 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.062 5.179 0.263 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.193 6.568 0.303 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.067 7.371 0.478 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.190 6.787 0.629 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.327 5.398 0.587 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.570 -0.411 0.297 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.119 -0.313 -0.552 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.946 -1.284 1.287 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.443 -1.276 2.405 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.021 -2.255 0.948 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.809 -2.764 1.989 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.831 -3.693 1.727 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.049 -4.103 0.404 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.254 -3.611 -0.633 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.238 -2.692 -0.363 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.684 -4.214 2.858 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.458 -5.279 2.506 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.543 -3.270 3.333 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.948 -4.626 3.926 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -2.784 4.508 -1.802 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.598 3.550 -1.813 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 2.078 0.168 1.692 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 C LIG 1 2.942 -0.532 0.681 0.00 0.00 -0.016 C ATOM 42 C LIG 1 4.267 -0.344 0.571 0.00 0.00 +0.063 C BRANCH 42 43 ATOM 43 C LIG 1 5.046 -1.079 -0.456 0.00 0.00 +0.237 C ATOM 44 N LIG 1 6.370 -0.715 -0.483 0.00 0.00 -0.312 N ATOM 45 H LIG 1 6.706 0.004 0.143 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 4.551 -1.927 -1.186 0.00 0.00 -0.271 OA BRANCH 44 47 ATOM 47 C LIG 1 7.305 -1.288 -1.430 0.00 0.00 +0.106 C BRANCH 47 48 ATOM 48 C LIG 1 8.093 -2.454 -0.844 0.00 0.00 +0.046 C BRANCH 48 49 ATOM 49 C LIG 1 7.264 -3.723 -0.689 0.00 0.00 +0.157 C BRANCH 49 50 ATOM 50 O LIG 1 8.102 -4.774 -0.217 0.00 0.00 -0.395 OA ATOM 51 H LIG 1 8.342 -4.561 0.701 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 13