REMARK Name = BDB031484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.166 -0.737 -0.296 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.844 0.038 0.833 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.509 0.199 1.172 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.065 1.005 2.249 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.435 0.928 2.115 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.866 -0.013 1.073 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.593 1.603 3.078 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.534 -0.377 0.458 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.229 -1.116 -0.665 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.199 -1.664 -1.405 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.104 -1.299 -1.045 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.850 0.657 0.098 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.411 1.666 -0.786 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.302 2.322 -1.639 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.651 1.986 -1.622 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.753 2.808 -2.653 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.115 0.998 -0.760 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.223 0.345 0.097 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 3.940 -2.380 -1.065 0.00 0.00 +0.048 C ATOM 20 C LIG 1 3.620 -0.917 -0.734 0.00 0.00 +0.101 C BRANCH 20 21 ATOM 21 O LIG 1 4.493 -0.571 0.356 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 5.339 -0.340 -0.081 0.00 0.00 +0.211 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 3.937 0.059 -1.912 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 N LIG 1 5.391 0.133 -2.196 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 5.833 1.536 -2.360 0.00 0.00 +0.099 C ATOM 26 C LIG 1 7.335 1.641 -2.712 0.00 0.00 +0.096 C ATOM 27 N LIG 1 7.701 0.872 -3.915 0.00 0.00 -0.314 NA ATOM 28 H LIG 1 7.202 1.270 -4.710 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 7.256 -0.521 -3.741 0.00 0.00 +0.096 C ATOM 30 C LIG 1 5.749 -0.630 -3.412 0.00 0.00 +0.099 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 O LIG 1 -2.446 -1.090 1.819 0.00 0.00 -0.346 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.584 -2.348 1.160 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 C LIG 1 -3.433 -3.303 1.987 0.00 0.00 +0.070 C ATOM 34 C LIG 1 -3.302 -3.279 3.508 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -4.543 -2.732 2.865 0.00 0.00 +0.019 C BRANCH 33 36 ATOM 36 C LIG 1 -3.719 -4.609 1.315 0.00 0.00 +0.219 C ATOM 37 O LIG 1 -4.610 -4.716 0.486 0.00 0.00 -0.275 OA ATOM 38 N LIG 1 -2.909 -5.643 1.669 0.00 0.00 -0.329 N ATOM 39 H LIG 1 -2.202 -5.561 2.385 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -3.100 -6.550 1.265 0.00 0.00 +0.145 HD ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 41 ATOM 41 C LIG 1 -2.349 1.586 3.035 0.00 0.00 +0.166 C BRANCH 41 42 ATOM 42 C LIG 1 -3.012 2.822 2.457 0.00 0.00 +0.059 A ATOM 43 N LIG 1 -2.220 3.746 1.849 0.00 0.00 -0.257 NA ATOM 44 C LIG 1 -2.826 4.836 1.318 0.00 0.00 +0.131 A ATOM 45 C LIG 1 -4.191 5.057 1.363 0.00 0.00 +0.059 A ATOM 46 CL LIG 1 -4.885 6.455 0.651 0.00 0.00 -0.082 Cl ATOM 47 C LIG 1 -4.989 4.118 2.003 0.00 0.00 +0.023 A ATOM 48 C LIG 1 -4.394 2.988 2.564 0.00 0.00 +0.026 A ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 11