REMARK Name = BDB006506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.949 2.669 -1.669 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.370 1.305 -1.515 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.898 0.238 -0.723 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.039 -0.855 -0.855 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.272 -2.066 -0.179 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.405 -2.165 0.634 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.290 -1.095 0.768 0.00 0.00 +0.037 A ATOM 8 N LIG 1 0.983 -0.468 -1.706 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -2.037 0.115 0.105 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.786 0.836 -2.122 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.720 1.544 -3.046 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.480 -1.270 1.646 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.592 -0.521 1.325 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.619 -0.049 0.431 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.453 -2.072 2.573 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.837 -0.654 2.062 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -5.756 0.031 3.430 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -6.986 -0.119 1.223 0.00 0.00 -0.025 A ATOM 19 C LIG 1 -7.122 1.254 0.951 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -8.174 1.710 0.161 0.00 0.00 +0.159 A ATOM 21 F LIG 1 -8.285 3.023 -0.086 0.00 0.00 -0.202 F ATOM 22 C LIG 1 -9.095 0.818 -0.370 0.00 0.00 +0.158 A ATOM 23 F LIG 1 -10.104 1.262 -1.132 0.00 0.00 -0.202 F ATOM 24 C LIG 1 -8.975 -0.544 -0.123 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -7.921 -1.012 0.668 0.00 0.00 +0.008 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 26 ATOM 26 C LIG 1 2.079 -1.337 -2.137 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 3.394 -1.011 -1.470 0.00 0.00 -0.028 A ATOM 28 C LIG 1 4.551 -0.850 -2.244 0.00 0.00 +0.006 A ATOM 29 C LIG 1 5.782 -0.573 -1.641 0.00 0.00 +0.009 A ATOM 30 C LIG 1 5.898 -0.456 -0.248 0.00 0.00 -0.018 A ATOM 31 C LIG 1 4.739 -0.631 0.522 0.00 0.00 +0.009 A ATOM 32 C LIG 1 3.506 -0.911 -0.077 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 7.194 -0.159 0.385 0.00 0.00 -0.018 A ATOM 34 C LIG 1 7.334 0.917 1.277 0.00 0.00 +0.008 A ATOM 35 C LIG 1 8.563 1.201 1.878 0.00 0.00 +0.001 A ATOM 36 C LIG 1 9.675 0.410 1.598 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.559 -0.662 0.717 0.00 0.00 +0.001 A ATOM 38 C LIG 1 8.328 -0.943 0.116 0.00 0.00 +0.008 A ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 6