REMARK Name = BDB044190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.149 -0.496 1.915 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.675 -0.558 -0.007 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.731 0.438 0.152 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.018 -1.334 0.945 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.157 -2.552 0.990 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.569 -1.161 -1.006 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 3.944 -1.508 -0.365 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 4.731 -2.362 -1.202 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 4.250 -3.209 -1.261 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.818 -0.336 0.150 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 5.790 -0.897 1.051 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 6.188 -1.652 0.574 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 5.609 0.443 -0.912 0.00 0.00 +0.037 C BRANCH 13 14 ATOM 14 C LIG 1 6.574 1.511 -0.345 0.00 0.00 -0.015 C ATOM 15 C LIG 1 7.371 2.144 -1.491 0.00 0.00 +0.007 C ATOM 16 C LIG 1 5.839 2.602 0.435 0.00 0.00 +0.007 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 2.502 -0.290 -2.278 0.00 0.00 +0.028 C BRANCH 17 19 ATOM 18 C LIG 1 4.390 -0.744 -3.981 0.00 0.00 +0.007 C ATOM 19 C LIG 1 2.907 -0.873 -3.650 0.00 0.00 -0.015 C ATOM 20 C LIG 1 2.417 -2.299 -3.884 0.00 0.00 +0.007 C ENDBRANCH 17 19 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 -0.814 0.302 1.129 0.00 0.00 -0.302 N ATOM 22 H LIG 1 -0.511 1.209 0.803 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -1.901 -0.289 0.506 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -2.168 -1.476 0.655 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 -2.735 0.673 -0.375 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 N LIG 1 -3.572 -0.068 -1.317 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -3.209 -0.247 -2.243 0.00 0.00 +0.153 HD ATOM 28 C LIG 1 -4.644 -0.858 -1.026 0.00 0.00 +0.401 C ATOM 29 O LIG 1 -5.156 -1.556 -1.890 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 -5.044 -0.763 0.259 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 -6.118 -1.595 0.766 0.00 0.00 +0.107 C ATOM 32 C LIG 1 -5.776 -3.086 0.652 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -6.222 -1.231 2.255 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -7.448 -1.256 0.085 0.00 0.00 +0.055 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 -3.455 1.731 0.481 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -4.068 2.844 -0.336 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -3.338 4.003 -0.636 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -3.915 5.027 -1.391 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.222 4.902 -1.857 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.955 3.752 -1.568 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.382 2.729 -0.811 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 23 25 ENDBRANCH 1 21 BRANCH 1 42 ATOM 42 C LIG 1 -0.489 -1.323 3.040 0.00 0.00 +0.088 C BRANCH 42 43 ATOM 43 C LIG 1 0.360 -1.307 4.268 0.00 0.00 +0.061 A ATOM 44 N LIG 1 1.613 -1.871 4.262 0.00 0.00 -0.241 NA ATOM 45 C LIG 1 2.091 -1.692 5.471 0.00 0.00 +0.196 A ATOM 46 N LIG 1 1.211 -1.003 6.257 0.00 0.00 -0.351 N ATOM 47 H LIG 1 1.364 -0.735 7.219 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 0.107 -0.729 5.496 0.00 0.00 +0.107 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 19