REMARK Name = BDB063519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.817 -2.283 -2.045 0.00 0.00 +0.187 C ATOM 2 C LIG 1 -1.145 -0.780 -1.673 0.00 0.00 +0.054 C ATOM 3 C LIG 1 -1.291 -0.627 -0.082 0.00 0.00 +0.080 C ATOM 4 C LIG 1 -1.332 0.858 0.578 0.00 0.00 +0.219 C ATOM 5 C LIG 1 -2.152 2.147 0.145 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -3.680 2.076 0.254 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -4.281 2.233 1.648 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -4.106 3.235 -0.620 0.00 0.00 +0.314 C ATOM 9 O LIG 1 -5.225 3.721 -0.661 0.00 0.00 -0.250 OA ATOM 10 O LIG 1 -3.084 3.639 -1.426 0.00 0.00 -0.454 OA ATOM 11 C LIG 1 -1.997 2.712 -1.287 0.00 0.00 +0.236 C ATOM 12 C LIG 1 -0.733 3.447 -1.640 0.00 0.00 +0.026 C ATOM 13 C LIG 1 0.070 3.241 -2.709 0.00 0.00 -0.023 C ATOM 14 C LIG 1 -0.151 2.200 -3.713 0.00 0.00 +0.005 C ATOM 15 C LIG 1 -0.161 0.871 -3.502 0.00 0.00 +0.018 C ATOM 16 C LIG 1 -2.188 -1.752 0.600 0.00 0.00 +0.096 C ATOM 17 C LIG 1 -1.876 -3.166 0.059 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -2.505 -0.469 -2.366 0.00 0.00 +0.019 C ATOM 19 C LIG 1 0.024 0.196 -2.167 0.00 0.00 +0.209 C ATOM 20 C LIG 1 -1.839 -3.274 -1.456 0.00 0.00 +0.048 C ENDROOT BRANCH 16 21 ATOM 21 O LIG 1 -1.867 -1.866 2.010 0.00 0.00 -0.386 OA ATOM 22 H LIG 1 -0.901 -1.964 2.093 0.00 0.00 +0.210 HD ENDBRANCH 16 21 BRANCH 5 23 ATOM 23 O LIG 1 -1.764 3.227 1.053 0.00 0.00 -0.380 OA ATOM 24 H LIG 1 -0.809 3.147 1.266 0.00 0.00 +0.211 HD ENDBRANCH 5 23 BRANCH 16 25 ATOM 25 C LIG 1 -3.701 -1.464 0.580 0.00 0.00 +0.190 C BRANCH 25 26 ATOM 26 O LIG 1 -4.416 -2.479 1.286 0.00 0.00 -0.392 OA ATOM 27 H LIG 1 -3.915 -2.599 2.119 0.00 0.00 +0.210 HD ENDBRANCH 25 26 ENDBRANCH 16 25 BRANCH 4 28 ATOM 28 O LIG 1 -1.590 0.657 2.003 0.00 0.00 -0.458 OA BRANCH 28 29 ATOM 29 C LIG 1 -0.777 1.266 2.908 0.00 0.00 +0.304 C ATOM 30 O LIG 1 0.137 2.029 2.628 0.00 0.00 -0.251 OA ATOM 31 C LIG 1 -1.161 0.869 4.300 0.00 0.00 +0.136 C ENDBRANCH 28 29 ENDBRANCH 4 28 BRANCH 19 32 ATOM 32 O LIG 1 1.326 -0.412 -2.263 0.00 0.00 -0.454 OA BRANCH 32 33 ATOM 33 C LIG 1 2.209 -0.112 -1.267 0.00 0.00 +0.346 C ATOM 34 O LIG 1 1.926 0.483 -0.236 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 C LIG 1 3.610 -0.572 -1.641 0.00 0.00 +0.352 C BRANCH 35 36 ATOM 36 O LIG 1 4.548 -0.364 -0.581 0.00 0.00 -0.453 OA BRANCH 36 37 ATOM 37 C LIG 1 4.349 -1.171 0.499 0.00 0.00 +0.308 C ATOM 38 O LIG 1 3.570 -2.114 0.523 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 C LIG 1 5.245 -0.749 1.639 0.00 0.00 +0.123 C BRANCH 39 40 ATOM 40 C LIG 1 4.634 -1.065 3.014 0.00 0.00 -0.007 C ATOM 41 C LIG 1 5.671 -0.838 4.114 0.00 0.00 +0.008 C ATOM 42 C LIG 1 3.392 -0.213 3.287 0.00 0.00 +0.008 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 19 32 BRANCH 13 43 ATOM 43 C LIG 1 1.280 4.108 -3.013 0.00 0.00 +0.190 C BRANCH 43 44 ATOM 44 O LIG 1 1.329 5.273 -2.203 0.00 0.00 -0.390 OA ATOM 45 H LIG 1 0.551 5.810 -2.435 0.00 0.00 +0.210 HD ENDBRANCH 43 44 ENDBRANCH 13 43 BRANCH 1 46 ATOM 46 O LIG 1 0.462 -2.705 -1.514 0.00 0.00 -0.461 OA BRANCH 46 48 ATOM 47 C LIG 1 2.196 -4.302 -1.379 0.00 0.00 +0.136 C ATOM 48 C LIG 1 1.053 -3.747 -2.170 0.00 0.00 +0.304 C ATOM 49 O LIG 1 0.700 -4.187 -3.256 0.00 0.00 -0.251 OA ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 17