REMARK Name = BDB000866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.657 -0.261 2.805 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.803 0.538 2.688 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.674 1.843 2.203 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.445 2.381 1.847 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.709 1.604 2.001 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.917 2.233 1.632 0.00 0.00 +0.135 A ATOM 7 N LIG 1 1.947 3.476 1.117 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.777 4.110 1.010 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.417 3.627 1.366 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.590 0.275 2.479 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 0.115 -2.505 2.856 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -0.834 -1.534 3.282 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 3.143 1.533 1.818 0.00 0.00 -0.284 N ATOM 14 H LIG 1 3.198 1.200 2.775 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 4.281 1.784 1.123 0.00 0.00 +0.120 A ATOM 16 N LIG 1 5.510 1.435 1.614 0.00 0.00 -0.264 N ATOM 17 H LIG 1 5.721 0.997 2.503 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 6.533 1.709 0.780 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 5.930 2.250 -0.289 0.00 0.00 +0.073 A ATOM 20 C LIG 1 4.529 2.327 -0.116 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 6.728 2.659 -1.478 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 7.130 1.450 -2.308 0.00 0.00 +0.223 C ATOM 23 N LIG 1 7.950 0.573 -1.623 0.00 0.00 -0.283 N ATOM 24 H LIG 1 8.064 0.757 -0.624 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 6.758 1.334 -3.474 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 8.559 -0.602 -2.101 0.00 0.00 +0.069 A ATOM 27 C LIG 1 9.330 -1.344 -1.195 0.00 0.00 +0.144 A ATOM 28 F LIG 1 9.444 -0.926 0.076 0.00 0.00 -0.204 F ATOM 29 C LIG 1 9.991 -2.508 -1.579 0.00 0.00 +0.040 A ATOM 30 C LIG 1 9.886 -2.956 -2.891 0.00 0.00 +0.003 A ATOM 31 C LIG 1 9.114 -2.237 -3.804 0.00 0.00 +0.002 A ATOM 32 C LIG 1 8.456 -1.063 -3.413 0.00 0.00 +0.026 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 33 ATOM 33 O LIG 1 -2.988 -0.056 3.035 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 -4.177 0.728 3.095 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 -4.894 0.797 1.746 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 -5.300 -0.594 1.238 0.00 0.00 +0.087 C BRANCH 36 37 ATOM 37 N LIG 1 -5.917 -0.567 -0.101 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 -6.032 -1.922 -0.666 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -7.465 -2.365 -0.961 0.00 0.00 +0.021 C ATOM 40 C LIG 1 -8.200 -1.367 -1.868 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -7.822 0.080 -1.527 0.00 0.00 +0.021 C ATOM 42 C LIG 1 -7.163 0.203 -0.155 0.00 0.00 +0.085 C BRANCH 40 43 ATOM 43 C LIG 1 -7.945 -1.644 -3.354 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 O LIG 1 -8.432 -2.929 -3.719 0.00 0.00 -0.395 OA ATOM 45 H LIG 1 -9.399 -2.911 -3.623 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 13