REMARK Name = BDB045522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.356 -0.616 -1.759 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.552 -1.311 -0.866 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.182 -1.365 -0.809 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.701 -1.706 0.017 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.127 -0.767 -1.814 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.352 -2.054 0.235 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 4.643 -1.367 0.364 0.00 0.00 -0.302 N ATOM 8 H LIG 1 5.304 -1.558 -0.377 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 4.750 -0.129 0.964 0.00 0.00 +0.233 C ATOM 10 O LIG 1 3.803 0.418 1.531 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 6.154 0.544 0.868 0.00 0.00 +0.088 C ATOM 12 C LIG 1 7.233 -0.375 1.446 0.00 0.00 +0.037 C ATOM 13 C LIG 1 6.466 0.912 -0.585 0.00 0.00 +0.037 C BRANCH 11 14 ATOM 14 N LIG 1 6.138 1.795 1.666 0.00 0.00 -0.318 NA ATOM 15 H LIG 1 5.863 1.552 2.620 0.00 0.00 +0.119 HD ATOM 16 H LIG 1 5.355 2.361 1.326 0.00 0.00 +0.119 HD ENDBRANCH 11 14 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 2.611 -2.301 1.562 0.00 0.00 +0.067 C BRANCH 17 21 ATOM 18 C LIG 1 5.045 -4.326 4.516 0.00 0.00 +0.120 A ATOM 19 C LIG 1 4.487 -5.043 3.457 0.00 0.00 +0.046 A ATOM 20 C LIG 1 3.695 -4.390 2.504 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.449 -3.015 2.601 0.00 0.00 -0.045 A ATOM 22 C LIG 1 4.009 -2.302 3.667 0.00 0.00 +0.007 A ATOM 23 C LIG 1 4.803 -2.954 4.612 0.00 0.00 +0.046 A BRANCH 18 25 ATOM 24 C LIG 1 5.993 -6.250 5.541 0.00 0.00 +0.277 C ATOM 25 O LIG 1 5.841 -4.836 5.504 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 17 21 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -0.984 -0.345 -1.056 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -1.631 0.808 -1.442 0.00 0.00 -0.308 N ATOM 28 H LIG 1 -1.290 1.293 -2.267 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -1.465 -1.129 -0.235 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.968 1.160 -0.947 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 C LIG 1 -4.061 0.447 -1.821 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 O LIG 1 -3.637 -0.902 -2.125 0.00 0.00 -0.387 OA ATOM 33 H LIG 1 -3.301 -1.275 -1.280 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 -5.468 0.390 -1.159 0.00 0.00 +0.145 C BRANCH 34 35 ATOM 35 O LIG 1 -6.020 1.696 -1.051 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 -6.304 1.984 -1.937 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 -6.441 -0.518 -1.943 0.00 0.00 +0.037 C BRANCH 37 38 ATOM 38 C LIG 1 -7.846 -0.737 -1.336 0.00 0.00 -0.015 C ATOM 39 C LIG 1 -8.737 0.504 -1.377 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -7.790 -1.311 0.080 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 41 ATOM 41 C LIG 1 -3.118 2.695 -0.891 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -2.197 3.397 0.139 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -0.721 3.454 -0.307 0.00 0.00 +0.003 C ATOM 44 C LIG 1 0.060 4.639 0.271 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -0.467 5.051 1.636 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -1.929 5.489 1.563 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -2.714 4.813 0.435 0.00 0.00 +0.003 C ENDBRANCH 41 42 ENDBRANCH 30 41 ENDBRANCH 27 30 ENDBRANCH 1 26 BRANCH 1 48 ATOM 48 C LIG 1 0.125 -1.419 -3.049 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -0.542 -0.625 -4.120 0.00 0.00 +0.038 A ATOM 50 N LIG 1 -1.897 -0.660 -4.351 0.00 0.00 -0.348 N ATOM 51 H LIG 1 -2.595 -1.161 -3.806 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -2.162 0.212 -5.367 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -1.067 0.791 -5.803 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -0.050 0.262 -5.053 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 20