REMARK Name = BDB010216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.348 -0.700 0.640 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.051 -0.449 1.079 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.431 -1.081 2.214 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.716 -0.725 2.492 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 2.067 0.079 1.516 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.272 -1.955 2.951 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.495 -2.164 2.443 0.00 0.00 +0.203 A ATOM 8 N LIG 1 1.017 0.307 0.646 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.048 -1.601 1.354 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.328 -3.134 3.191 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.820 -3.728 4.284 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.904 -3.592 4.679 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.768 -4.544 4.760 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.674 -5.254 5.748 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.871 -4.449 3.947 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.538 -3.505 2.921 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -1.900 -0.077 -0.467 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -1.653 0.907 -0.483 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -4.275 0.258 0.175 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -3.298 -0.288 -0.866 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -3.627 -1.742 -1.236 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -4.846 -1.947 -2.181 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -3.860 -1.988 -3.363 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -2.766 -2.389 -2.358 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 N LIG 1 3.292 0.656 1.327 0.00 0.00 -0.297 N ATOM 26 C LIG 1 3.743 1.341 2.556 0.00 0.00 +0.133 C BRANCH 25 27 ATOM 27 C LIG 1 4.332 -0.286 0.808 0.00 0.00 +0.107 C ATOM 28 C LIG 1 3.903 -1.030 -0.442 0.00 0.00 -0.024 A ATOM 29 C LIG 1 4.391 -0.409 -1.599 0.00 0.00 -0.042 A ATOM 30 C LIG 1 4.077 -0.889 -2.859 0.00 0.00 +0.004 A ATOM 31 C LIG 1 3.279 -2.031 -2.953 0.00 0.00 +0.000 A ATOM 32 C LIG 1 2.809 -2.673 -1.798 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.215 0.786 -1.246 0.00 0.00 +0.037 C ATOM 34 C LIG 1 3.124 -2.176 -0.531 0.00 0.00 +0.006 A ATOM 35 C LIG 1 5.546 0.481 0.222 0.00 0.00 +0.032 C ENDBRANCH 25 27 ENDBRANCH 5 25 BRANCH 8 36 ATOM 36 C LIG 1 1.091 1.107 -0.568 0.00 0.00 +0.160 C BRANCH 36 37 ATOM 37 C LIG 1 0.342 2.420 -0.479 0.00 0.00 -0.028 A ATOM 38 C LIG 1 -0.336 2.898 -1.611 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -1.022 4.115 -1.574 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -1.026 4.894 -0.409 0.00 0.00 +0.055 A ATOM 41 C LIG 1 -0.335 4.427 0.717 0.00 0.00 +0.013 A ATOM 42 C LIG 1 0.351 3.210 0.679 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 -1.784 6.199 -0.362 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -1.272 7.086 0.536 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.799 6.849 -1.559 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.089 6.024 -0.016 0.00 0.00 -0.166 F ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 9