REMARK Name = BDB020714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.152 -0.591 -1.541 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.371 0.195 -0.570 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.910 1.571 -0.263 0.00 0.00 +0.046 C ATOM 4 C LIG 1 0.747 -0.365 -0.020 0.00 0.00 +0.044 A ATOM 5 N LIG 1 1.067 -1.705 -0.386 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.315 -2.457 -1.289 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.883 -3.704 -1.429 0.00 0.00 +0.036 A ATOM 8 C LIG 1 2.016 -3.743 -0.593 0.00 0.00 +0.009 A ATOM 9 C LIG 1 2.104 -2.522 0.039 0.00 0.00 +0.100 A ATOM 10 C LIG 1 -0.820 -1.850 -1.883 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 3.005 -4.931 -0.394 0.00 0.00 +0.040 A ATOM 12 S LIG 1 2.878 -6.445 -1.180 0.00 0.00 -0.075 S ATOM 13 C LIG 1 4.291 -6.970 -0.362 0.00 0.00 +0.156 A ATOM 14 N LIG 1 4.849 -6.101 0.452 0.00 0.00 -0.255 NA ATOM 15 C LIG 1 4.110 -4.929 0.433 0.00 0.00 +0.127 A ENDBRANCH 8 11 BRANCH 1 18 ATOM 16 N LIG 1 -3.518 -0.622 -1.911 0.00 0.00 -0.307 N ATOM 17 H LIG 1 -3.527 -1.358 -1.214 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -2.335 -0.020 -2.251 0.00 0.00 +0.245 C ATOM 19 O LIG 1 -2.225 0.914 -3.034 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 -4.797 -0.160 -2.403 0.00 0.00 +0.145 C BRANCH 20 27 ATOM 21 C LIG 1 -8.040 1.837 1.998 0.00 0.00 +0.063 C ATOM 22 C LIG 1 -7.165 1.417 0.856 0.00 0.00 +0.016 A ATOM 23 N LIG 1 -7.091 0.073 0.583 0.00 0.00 -0.326 N ATOM 24 H LIG 1 -7.609 -0.591 1.146 0.00 0.00 +0.169 HD ATOM 25 C LIG 1 -6.323 -0.476 -0.412 0.00 0.00 +0.254 A ATOM 26 O LIG 1 -6.269 -1.692 -0.575 0.00 0.00 -0.268 OA ATOM 27 C LIG 1 -5.550 0.481 -1.274 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -5.632 1.804 -1.002 0.00 0.00 -0.039 A ATOM 29 C LIG 1 -4.923 2.894 -1.758 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -6.455 2.274 0.105 0.00 0.00 +0.024 A ENDBRANCH 20 27 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 4 31 ATOM 31 C LIG 1 1.708 0.361 0.943 0.00 0.00 +0.101 C ATOM 32 C LIG 1 1.112 0.254 2.361 0.00 0.00 +0.031 C BRANCH 31 33 ATOM 33 N LIG 1 2.028 1.756 0.526 0.00 0.00 -0.292 NA ATOM 34 C LIG 1 2.784 1.783 -0.757 0.00 0.00 +0.100 C ATOM 35 C LIG 1 4.336 1.758 -0.646 0.00 0.00 +0.100 C ATOM 36 N LIG 1 4.811 1.207 0.632 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 4.255 1.974 1.765 0.00 0.00 +0.100 C ATOM 38 C LIG 1 2.817 2.509 1.521 0.00 0.00 +0.100 C BRANCH 36 39 ATOM 39 C LIG 1 6.290 1.104 0.680 0.00 0.00 +0.198 C BRANCH 39 40 ATOM 40 C LIG 1 6.919 0.446 1.925 0.00 0.00 +0.402 C ATOM 41 F LIG 1 6.410 -0.784 2.157 0.00 0.00 -0.169 F ATOM 42 F LIG 1 6.727 1.194 3.037 0.00 0.00 -0.169 F ATOM 43 F LIG 1 8.257 0.311 1.760 0.00 0.00 -0.169 F ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 4 31 TORSDOF 8