REMARK Name = BDB025177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.815 0.138 0.551 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.723 -0.698 0.846 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.946 -2.138 1.126 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.652 -2.341 2.479 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.676 -3.003 1.142 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.717 -2.566 0.059 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.358 -1.135 0.330 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.039 -0.659 0.170 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.084 -1.342 -0.209 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.073 -0.477 -0.238 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.621 0.772 0.166 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.742 0.675 0.399 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.721 1.596 0.779 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.031 1.118 0.925 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.371 -0.225 0.706 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.764 1.328 0.262 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.386 2.007 0.345 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -1.819 2.629 -0.996 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -2.624 3.927 -0.829 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.748 3.781 0.202 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.261 3.213 1.534 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.545 1.878 1.347 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -1.728 5.101 -0.488 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -0.604 5.053 -0.021 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.312 6.285 -0.750 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -1.639 6.953 -0.498 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.147 0.259 0.251 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.005 -0.537 0.573 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.357 -0.693 -0.614 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -2.981 0.089 -0.735 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.975 -1.922 -0.947 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -4.271 -1.887 -1.508 0.00 0.00 +0.072 A ATOM 33 C LIG 1 -4.944 -3.060 -1.870 0.00 0.00 +0.157 A ATOM 34 C LIG 1 -4.308 -4.286 -1.666 0.00 0.00 +0.165 A ATOM 35 F LIG 1 -4.924 -5.431 -1.999 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -3.034 -4.350 -1.119 0.00 0.00 +0.044 A ATOM 37 C LIG 1 -2.373 -3.173 -0.764 0.00 0.00 +0.026 A BRANCH 33 38 ATOM 38 O LIG 1 -6.197 -3.125 -2.417 0.00 0.00 -0.492 OA ATOM 39 C LIG 1 -6.863 -1.898 -2.677 0.00 0.00 +0.277 C ENDBRANCH 33 38 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7