REMARK Name = BDB034613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.773 -2.026 0.620 0.00 0.00 -0.280 N ATOM 2 H LIG 1 0.131 -2.797 0.796 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.176 -0.780 0.689 0.00 0.00 +0.267 C ATOM 4 O LIG 1 0.722 0.311 0.564 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.443 -1.715 -0.192 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.089 -1.383 0.054 0.00 0.00 +0.027 A ATOM 7 C LIG 1 2.118 -2.338 0.363 0.00 0.00 +0.034 A ATOM 8 C LIG 1 2.491 -3.680 0.424 0.00 0.00 +0.023 A ATOM 9 C LIG 1 3.815 -4.050 0.200 0.00 0.00 +0.002 A ATOM 10 C LIG 1 4.775 -3.079 -0.095 0.00 0.00 +0.004 A BRANCH 5 11 ATOM 11 C LIG 1 5.537 -0.549 -0.525 0.00 0.00 +0.013 C ATOM 12 C LIG 1 5.112 0.429 -1.690 0.00 0.00 +0.087 C ATOM 13 C LIG 1 5.887 -0.479 -2.667 0.00 0.00 +0.251 C ATOM 14 F LIG 1 5.155 -1.445 -3.268 0.00 0.00 -0.206 F ATOM 15 F LIG 1 6.559 0.160 -3.649 0.00 0.00 -0.206 F ATOM 16 C LIG 1 6.735 -0.943 -1.465 0.00 0.00 +0.087 C BRANCH 11 17 ATOM 17 C LIG 1 5.948 0.071 0.829 0.00 0.00 +0.088 C BRANCH 17 20 ATOM 18 C LIG 1 4.772 2.914 1.271 0.00 0.00 +0.151 C ATOM 19 N LIG 1 6.140 2.599 0.956 0.00 0.00 -0.320 N ATOM 20 C LIG 1 6.689 1.359 0.751 0.00 0.00 +0.134 A ATOM 21 N LIG 1 7.971 1.509 0.487 0.00 0.00 -0.135 NA ATOM 22 N LIG 1 8.260 2.853 0.507 0.00 0.00 -0.138 NA ATOM 23 C LIG 1 7.151 3.494 0.791 0.00 0.00 +0.224 A ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 C LIG 1 -1.298 -0.862 0.969 0.00 0.00 +0.126 A ATOM 25 N LIG 1 -1.795 -2.120 1.153 0.00 0.00 -0.247 NA ATOM 26 C LIG 1 -3.122 -2.256 1.402 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -3.946 -1.127 1.474 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -3.423 0.161 1.292 0.00 0.00 -0.029 A ATOM 29 C LIG 1 -2.061 0.291 1.028 0.00 0.00 +0.038 A BRANCH 26 30 ATOM 30 C LIG 1 -3.633 -3.673 1.586 0.00 0.00 +0.038 C ATOM 31 C LIG 1 -4.753 -4.002 2.545 0.00 0.00 +0.010 C ATOM 32 C LIG 1 -4.983 -4.104 1.063 0.00 0.00 +0.010 C ENDBRANCH 26 30 BRANCH 28 33 ATOM 33 C LIG 1 -4.314 1.381 1.351 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -4.484 1.984 0.027 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -5.404 3.142 0.093 0.00 0.00 +0.095 C ATOM 36 C LIG 1 -6.092 2.615 -1.197 0.00 0.00 +0.016 C ATOM 37 C LIG 1 -7.615 2.694 -1.151 0.00 0.00 +0.016 C ATOM 38 C LIG 1 -5.492 1.245 -0.778 0.00 0.00 +0.095 C BRANCH 36 39 ATOM 39 C LIG 1 -5.509 3.193 -2.486 0.00 0.00 +0.165 C BRANCH 39 40 ATOM 40 O LIG 1 -6.020 2.470 -3.603 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 -5.571 2.817 -4.393 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 3 24 TORSDOF 10