REMARK Name = BDB048961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.076 -0.337 -1.167 0.00 0.00 +0.070 A ATOM 2 C LIG 1 2.688 -0.561 0.086 0.00 0.00 +0.049 A ATOM 3 C LIG 1 1.844 -0.897 1.165 0.00 0.00 +0.136 A ATOM 4 C LIG 1 0.446 -0.955 1.019 0.00 0.00 +0.075 A ATOM 5 C LIG 1 -0.440 -1.308 2.146 0.00 0.00 +0.202 C ATOM 6 C LIG 1 -1.898 -1.011 2.044 0.00 0.00 +0.075 A ATOM 7 C LIG 1 -2.442 -0.618 0.808 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -1.573 -0.823 -0.378 0.00 0.00 +0.195 C ATOM 9 O LIG 1 -2.008 -1.194 -1.459 0.00 0.00 -0.287 OA ATOM 10 C LIG 1 -3.800 -0.161 0.688 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -4.624 -0.311 1.830 0.00 0.00 -0.010 A ATOM 12 C LIG 1 -5.992 0.008 1.781 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -6.598 0.510 0.623 0.00 0.00 -0.028 A ATOM 14 C LIG 1 -5.793 0.752 -0.493 0.00 0.00 +0.086 A ATOM 15 CL LIG 1 -6.491 1.423 -1.934 0.00 0.00 -0.079 Cl ATOM 16 C LIG 1 -8.073 0.802 0.628 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -4.087 -0.773 3.040 0.00 0.00 +0.054 A ATOM 18 C LIG 1 -4.412 0.469 -0.443 0.00 0.00 +0.147 A ATOM 19 C LIG 1 -2.735 -1.082 3.157 0.00 0.00 +0.129 A ATOM 20 O LIG 1 0.086 -1.803 3.137 0.00 0.00 -0.286 OA ATOM 21 C LIG 1 -0.120 -0.699 -0.219 0.00 0.00 +0.037 A ATOM 22 C LIG 1 0.683 -0.400 -1.319 0.00 0.00 +0.028 A ENDROOT BRANCH 1 23 ATOM 23 C LIG 1 2.832 -0.012 -2.389 0.00 0.00 +0.339 C ATOM 24 O LIG 1 2.815 1.083 -2.924 0.00 0.00 -0.245 OA BRANCH 23 26 ATOM 25 C LIG 1 4.197 -0.958 -4.019 0.00 0.00 +0.280 C ATOM 26 O LIG 1 3.458 -1.134 -2.811 0.00 0.00 -0.464 OA ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 2 27 ATOM 27 C LIG 1 4.193 -0.470 0.324 0.00 0.00 +0.208 C ATOM 28 C LIG 1 4.859 -1.837 0.165 0.00 0.00 +0.057 C BRANCH 27 29 ATOM 29 O LIG 1 4.776 0.474 -0.593 0.00 0.00 -0.455 OA BRANCH 29 30 ATOM 30 C LIG 1 5.949 1.046 -0.221 0.00 0.00 +0.333 C ATOM 31 O LIG 1 6.552 0.837 0.825 0.00 0.00 -0.248 OA BRANCH 30 32 ATOM 32 C LIG 1 6.419 2.030 -1.283 0.00 0.00 +0.276 C BRANCH 32 33 ATOM 33 O LIG 1 7.736 2.510 -1.037 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 7.864 2.484 -0.069 0.00 0.00 +0.210 HD ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 2 27 BRANCH 3 35 ATOM 35 O LIG 1 2.441 -1.169 2.372 0.00 0.00 -0.506 OA ATOM 36 H LIG 1 1.753 -1.502 2.997 0.00 0.00 +0.292 HD ENDBRANCH 3 35 BRANCH 18 37 ATOM 37 O LIG 1 -3.640 0.845 -1.520 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 -3.127 2.166 -1.345 0.00 0.00 +0.277 C ENDBRANCH 18 37 BRANCH 19 39 ATOM 39 O LIG 1 -2.252 -1.450 4.379 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 -2.968 -1.532 5.028 0.00 0.00 +0.292 HD ENDBRANCH 19 39 TORSDOF 10