REMARK Name = BDB021711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.607 0.199 -0.079 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.416 1.349 -0.106 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.768 1.095 -0.001 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -3.007 0.211 0.423 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.932 2.474 -0.198 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.827 2.013 -0.138 0.00 0.00 +0.035 A ATOM 7 C LIG 1 -5.103 1.579 0.250 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -6.221 2.425 0.135 0.00 0.00 +0.092 A ATOM 9 C LIG 1 -6.040 3.704 -0.379 0.00 0.00 +0.135 A ATOM 10 F LIG 1 -7.086 4.531 -0.502 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -4.784 4.146 -0.778 0.00 0.00 +0.041 A ATOM 12 C LIG 1 -3.679 3.299 -0.661 0.00 0.00 +0.026 A BRANCH 8 13 ATOM 13 C LIG 1 -7.593 1.989 0.548 0.00 0.00 +0.420 C ATOM 14 F LIG 1 -8.125 2.763 1.533 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -8.487 2.005 -0.478 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.621 0.713 1.033 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 3.569 -0.290 -0.953 0.00 0.00 -0.300 NA ATOM 18 C LIG 1 2.844 0.764 -1.674 0.00 0.00 +0.086 C ATOM 19 C LIG 1 1.336 0.520 -1.614 0.00 0.00 +0.038 C ATOM 20 C LIG 1 0.856 0.419 -0.161 0.00 0.00 +0.080 C ATOM 21 C LIG 1 1.689 -0.612 0.613 0.00 0.00 +0.038 C ATOM 22 C LIG 1 3.183 -0.320 0.465 0.00 0.00 +0.086 C BRANCH 17 23 ATOM 23 C LIG 1 5.042 -0.261 -1.130 0.00 0.00 +0.054 C ATOM 24 C LIG 1 5.394 -0.733 -2.549 0.00 0.00 +0.024 C BRANCH 23 25 ATOM 25 C LIG 1 5.708 1.095 -0.794 0.00 0.00 +0.018 C BRANCH 25 27 ATOM 26 C LIG 1 7.907 0.153 0.112 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.241 1.112 -0.862 0.00 0.00 -0.002 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 1 28 ATOM 28 C LIG 1 -1.128 -1.119 -0.467 0.00 0.00 +0.144 C BRANCH 28 29 ATOM 29 C LIG 1 -1.815 -1.886 0.646 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -2.700 -2.923 0.299 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -3.322 -3.623 1.311 0.00 0.00 +0.167 A ATOM 32 O LIG 1 -4.207 -4.641 1.143 0.00 0.00 -0.453 OA ATOM 33 C LIG 1 -4.505 -4.971 2.517 0.00 0.00 +0.466 C ATOM 34 O LIG 1 -3.804 -4.144 3.469 0.00 0.00 -0.453 OA ATOM 35 C LIG 1 -3.093 -3.340 2.635 0.00 0.00 +0.166 A ATOM 36 C LIG 1 -2.227 -2.342 3.021 0.00 0.00 +0.050 A ATOM 37 C LIG 1 -1.581 -1.615 2.015 0.00 0.00 +0.009 A ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 8