REMARK Name = BDB044765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.168 -1.732 -0.861 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.125 -0.795 -0.422 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.421 -0.037 0.184 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.213 -0.984 -0.692 0.00 0.00 +0.243 C ATOM 5 O LIG 1 1.612 -1.939 -1.358 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 2.146 0.148 -0.178 0.00 0.00 +0.213 C BRANCH 6 7 ATOM 7 O LIG 1 3.522 0.043 -0.512 0.00 0.00 -0.295 OA BRANCH 7 8 ATOM 8 P LIG 1 4.296 -1.351 -0.291 0.00 0.00 +0.331 P ATOM 9 O LIG 1 3.817 -2.155 0.875 0.00 0.00 -0.259 OA BRANCH 8 10 ATOM 10 O LIG 1 4.073 -2.088 -1.702 0.00 0.00 -0.324 OA ATOM 11 H LIG 1 3.130 -2.377 -1.779 0.00 0.00 +0.220 HD ENDBRANCH 8 10 BRANCH 8 12 ATOM 12 C LIG 1 6.035 -0.943 -0.304 0.00 0.00 +0.127 C BRANCH 12 13 ATOM 13 C LIG 1 6.585 -0.372 1.002 0.00 0.00 +0.017 C BRANCH 13 14 ATOM 14 C LIG 1 6.122 1.053 1.317 0.00 0.00 +0.036 C BRANCH 14 15 ATOM 15 C LIG 1 6.660 2.093 0.367 0.00 0.00 -0.047 A ATOM 16 C LIG 1 5.814 2.723 -0.555 0.00 0.00 +0.003 A ATOM 17 C LIG 1 6.313 3.691 -1.430 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.662 4.038 -1.389 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.514 3.417 -0.476 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.016 2.449 0.398 0.00 0.00 +0.003 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 2.002 0.401 1.336 0.00 0.00 +0.041 C BRANCH 21 22 ATOM 22 C LIG 1 1.842 1.887 1.684 0.00 0.00 -0.000 C ATOM 23 C LIG 1 0.475 2.454 1.322 0.00 0.00 +0.004 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -2.497 -0.940 -1.034 0.00 0.00 +0.135 C BRANCH 24 25 ATOM 25 O LIG 1 -2.847 -0.285 0.194 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -3.038 -0.983 0.846 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -2.369 0.112 -2.158 0.00 0.00 +0.045 C BRANCH 27 28 ATOM 28 C LIG 1 -3.610 0.975 -2.468 0.00 0.00 +0.074 C ATOM 29 C LIG 1 -4.950 0.258 -2.326 0.00 0.00 +0.017 C BRANCH 28 32 ATOM 30 N LIG 1 -3.715 2.198 -0.344 0.00 0.00 -0.315 N ATOM 31 H LIG 1 -3.544 1.278 0.064 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -3.611 2.301 -1.707 0.00 0.00 +0.216 C ATOM 33 O LIG 1 -3.545 3.374 -2.302 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 -3.716 3.348 0.536 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 C LIG 1 -5.026 4.133 0.449 0.00 0.00 +0.018 C BRANCH 35 37 ATOM 36 C LIG 1 -5.393 4.741 2.893 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -5.125 5.254 1.485 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 1 38 ATOM 38 C LIG 1 -1.232 -2.908 0.146 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -1.859 -4.212 -0.397 0.00 0.00 -0.009 C ATOM 40 C LIG 1 -1.466 -5.399 0.498 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.940 -6.737 -0.077 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -3.247 -6.636 -0.863 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -4.106 -5.482 -0.372 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -3.392 -4.137 -0.538 0.00 0.00 +0.003 C ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 21