REMARK Name = BDB061146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.874 -0.094 0.420 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -2.231 0.721 1.519 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.228 1.434 2.183 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.103 1.344 1.762 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.469 0.546 0.665 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -0.543 -0.171 0.002 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.597 0.795 1.892 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.878 0.381 3.289 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.424 1.542 4.150 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.650 2.161 3.600 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.883 3.469 4.206 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.606 2.239 2.121 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.196 2.097 1.507 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 1.875 0.461 0.224 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.657 1.613 0.053 0.00 0.00 +0.010 A ATOM 16 C LIG 1 3.994 1.536 -0.363 0.00 0.00 +0.024 A ATOM 17 C LIG 1 4.583 0.301 -0.624 0.00 0.00 +0.033 A ATOM 18 C LIG 1 3.814 -0.856 -0.460 0.00 0.00 +0.024 A ATOM 19 C LIG 1 2.480 -0.776 -0.042 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 5.918 0.131 -1.048 0.00 0.00 -0.285 N ATOM 21 H LIG 1 6.202 -0.825 -1.216 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 6.862 1.118 -1.286 0.00 0.00 +0.220 C ATOM 23 O LIG 1 6.685 2.326 -1.182 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 8.209 0.538 -1.727 0.00 0.00 +0.080 C ATOM 25 C LIG 1 9.169 1.643 -2.184 0.00 0.00 +0.041 C ATOM 26 C LIG 1 10.539 1.067 -2.507 0.00 0.00 +0.160 C ATOM 27 O LIG 1 11.066 0.364 -1.383 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 10.251 -0.741 -1.004 0.00 0.00 +0.160 C ATOM 29 C LIG 1 8.857 -0.276 -0.601 0.00 0.00 +0.041 C ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 31 ATOM 30 C LIG 1 -2.894 -1.692 -1.226 0.00 0.00 +0.250 C ATOM 31 N LIG 1 -2.937 -0.802 -0.180 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.826 -0.599 0.273 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -1.900 -2.059 -1.841 0.00 0.00 -0.270 OA BRANCH 30 38 ATOM 34 C LIG 1 -7.884 -1.611 -2.324 0.00 0.00 +0.048 C ATOM 35 C LIG 1 -6.578 -2.315 -2.081 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -5.395 -1.620 -1.761 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -5.441 0.113 -1.677 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -4.196 -2.328 -1.566 0.00 0.00 +0.057 A ATOM 39 C LIG 1 -4.172 -3.726 -1.713 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -5.339 -4.435 -1.984 0.00 0.00 +0.061 A ATOM 41 C LIG 1 -6.519 -3.710 -2.202 0.00 0.00 +0.148 A ATOM 42 F LIG 1 -7.633 -4.390 -2.526 0.00 0.00 -0.203 F BRANCH 40 43 ATOM 43 N LIG 1 -5.282 -5.812 -2.244 0.00 0.00 -0.356 N ATOM 44 H LIG 1 -6.191 -6.269 -2.188 0.00 0.00 +0.142 HD ATOM 45 H LIG 1 -4.550 -6.314 -1.753 0.00 0.00 +0.142 HD ENDBRANCH 40 43 ENDBRANCH 30 38 ENDBRANCH 1 31 TORSDOF 7