REMARK Name = BDB037422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.012 -2.474 0.399 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.797 -1.337 0.621 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.346 -0.137 1.129 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.516 0.573 1.501 0.00 0.00 +0.099 A ATOM 5 N LIG 1 -3.617 -0.112 1.160 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 0.096 0.180 1.281 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.923 -1.119 1.387 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.152 -1.127 0.374 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.364 -2.402 0.699 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.093 -3.396 0.576 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.406 1.169 0.165 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.228 0.868 -1.198 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.513 1.814 -2.185 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.975 3.070 -1.819 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.244 3.977 -2.767 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.161 3.399 -0.484 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.882 2.452 0.503 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.990 -1.625 -0.660 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.383 -1.562 -0.507 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.220 -2.009 -1.532 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.673 -2.496 -2.718 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.290 -2.529 -2.888 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.446 -2.086 -1.867 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.374 -0.946 1.236 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.882 -0.588 2.033 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.969 -0.874 -0.005 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.388 -1.093 -1.060 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.397 -0.468 -0.021 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.855 0.308 -1.094 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.195 0.724 -1.152 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.072 0.329 -0.129 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.620 -0.458 0.933 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.284 -0.859 0.988 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.690 1.544 -2.318 0.00 0.00 +0.417 C ATOM 35 F LIG 1 5.745 2.385 -2.822 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.753 2.335 -1.996 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.103 0.771 -3.359 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.774 -4.555 1.506 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.547 -3.824 0.187 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.657 1.903 2.183 0.00 0.00 +0.183 C BRANCH 40 41 ATOM 41 O LIG 1 -1.527 2.213 3.019 0.00 0.00 -0.384 OA ATOM 42 H LIG 1 -1.635 3.159 3.234 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -2.861 3.042 1.161 0.00 0.00 +0.150 C BRANCH 43 44 ATOM 44 N LIG 1 -2.922 4.362 1.880 0.00 0.00 -0.280 N ATOM 45 H LIG 1 -3.870 4.572 2.217 0.00 0.00 +0.158 HD BRANCH 44 46 ATOM 46 C LIG 1 -2.127 5.391 1.555 0.00 0.00 +0.166 C ATOM 47 N LIG 1 -1.433 6.276 1.292 0.00 0.00 -0.174 NA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 4 40 TORSDOF 11