REMARK Name = BDB018035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.766 -0.755 -0.508 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 -1.722 0.211 0.083 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.560 0.945 -0.939 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.914 0.732 -0.669 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.920 1.287 -1.430 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.533 2.086 -2.507 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.176 2.308 -2.800 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.742 2.806 -3.500 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.062 -0.100 0.431 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.940 -0.403 0.826 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.175 1.733 -2.012 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.829 -0.476 0.957 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.677 -1.220 1.914 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.784 1.135 0.902 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.377 0.212 1.321 0.00 0.00 +0.104 C ATOM 16 C LIG 1 1.712 0.729 0.821 0.00 0.00 +0.225 C ATOM 17 O LIG 1 2.104 1.862 1.064 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 2.365 -0.293 0.123 0.00 0.00 -0.270 N ATOM 19 C LIG 1 1.577 -1.505 0.120 0.00 0.00 +0.133 C ATOM 20 C LIG 1 0.178 -1.099 0.566 0.00 0.00 +0.088 C ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -1.441 1.944 2.010 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.895 3.245 1.730 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.732 3.741 0.493 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.520 4.024 2.705 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -3.078 5.611 2.336 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.707 3.515 3.987 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.272 2.225 4.285 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.647 1.445 3.305 0.00 0.00 +0.007 A ENDBRANCH 14 21 BRANCH 18 29 ATOM 29 C LIG 1 3.671 -0.234 -0.442 0.00 0.00 +0.036 A ATOM 30 C LIG 1 4.263 -1.385 -0.995 0.00 0.00 +0.024 A ATOM 31 C LIG 1 5.543 -1.350 -1.563 0.00 0.00 +0.017 A ATOM 32 C LIG 1 6.255 -0.150 -1.592 0.00 0.00 +0.059 A ATOM 33 C LIG 1 5.700 0.997 -1.031 0.00 0.00 +0.017 A ATOM 34 C LIG 1 4.417 0.953 -0.470 0.00 0.00 +0.024 A BRANCH 32 35 ATOM 35 C LIG 1 7.611 -0.075 -2.181 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.532 0.531 -1.666 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.699 -0.717 -3.365 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 6.842 -0.999 -3.735 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 18 29 BRANCH 1 39 ATOM 39 C LIG 1 -1.295 -1.874 -1.300 0.00 0.00 +0.114 C BRANCH 39 40 ATOM 40 C LIG 1 -1.615 -3.217 -0.614 0.00 0.00 +0.175 C BRANCH 40 42 ATOM 41 C LIG 1 -0.670 -5.108 0.428 0.00 0.00 +0.194 C ATOM 42 O LIG 1 -0.403 -3.884 -0.246 0.00 0.00 -0.382 OA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 7