REMARK Name = BDB044761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.744 -1.340 1.151 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.077 -1.809 0.547 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.181 -0.566 2.146 0.00 0.00 +0.243 C ATOM 4 O LIG 1 0.833 0.259 2.780 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.322 -0.793 2.351 0.00 0.00 +0.213 C BRANCH 5 6 ATOM 6 O LIG 1 -1.917 -1.041 1.083 0.00 0.00 -0.295 OA BRANCH 6 7 ATOM 7 P LIG 1 -2.702 0.136 0.322 0.00 0.00 +0.331 P ATOM 8 O LIG 1 -3.026 -0.204 -1.095 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O LIG 1 -1.671 1.362 0.425 0.00 0.00 -0.324 OA ATOM 10 H LIG 1 -0.944 1.320 -0.229 0.00 0.00 +0.220 HD ENDBRANCH 7 9 BRANCH 7 11 ATOM 11 C LIG 1 -4.080 0.574 1.370 0.00 0.00 +0.127 C BRANCH 11 12 ATOM 12 C LIG 1 -5.242 1.238 0.642 0.00 0.00 +0.017 C BRANCH 12 13 ATOM 13 C LIG 1 -4.856 2.577 0.011 0.00 0.00 +0.036 C BRANCH 13 14 ATOM 14 C LIG 1 -5.931 3.093 -0.917 0.00 0.00 -0.047 A ATOM 15 C LIG 1 -6.158 2.453 -2.146 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -7.137 2.926 -3.021 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -7.895 4.047 -2.681 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.676 4.693 -1.466 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.700 4.217 -0.587 0.00 0.00 +0.003 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 -1.651 -1.963 3.279 0.00 0.00 +0.041 C BRANCH 20 21 ATOM 21 C LIG 1 -1.175 -3.335 2.778 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 -1.959 -4.496 3.399 0.00 0.00 -0.003 C ATOM 23 C LIG 1 -3.342 -4.665 2.781 0.00 0.00 +0.004 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 2.138 -1.203 0.716 0.00 0.00 +0.102 C BRANCH 24 25 ATOM 25 C LIG 1 2.336 0.036 -0.217 0.00 0.00 +0.135 C BRANCH 25 26 ATOM 26 O LIG 1 1.933 1.245 0.452 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 1.704 1.032 1.386 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 3.800 0.247 -0.644 0.00 0.00 +0.045 C BRANCH 28 29 ATOM 29 C LIG 1 4.008 1.166 -1.871 0.00 0.00 +0.074 C ATOM 30 C LIG 1 3.575 0.474 -3.168 0.00 0.00 +0.017 C BRANCH 29 33 ATOM 31 N LIG 1 3.608 3.212 -0.588 0.00 0.00 -0.315 N ATOM 32 H LIG 1 3.402 2.607 0.203 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 3.410 2.575 -1.796 0.00 0.00 +0.216 C ATOM 34 O LIG 1 2.890 3.131 -2.764 0.00 0.00 -0.276 OA BRANCH 31 35 ATOM 35 C LIG 1 3.172 4.581 -0.416 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 3.686 5.180 0.891 0.00 0.00 +0.018 C BRANCH 36 38 ATOM 37 C LIG 1 6.157 4.511 0.613 0.00 0.00 +0.004 C ATOM 38 C LIG 1 5.152 5.628 0.857 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 39 ATOM 39 C LIG 1 2.653 -2.550 0.164 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 2.381 -2.885 -1.325 0.00 0.00 -0.009 C ATOM 41 C LIG 1 3.209 -4.114 -1.753 0.00 0.00 +0.003 C ATOM 42 C LIG 1 2.673 -5.423 -1.175 0.00 0.00 +0.000 C ATOM 43 C LIG 1 1.197 -5.619 -1.502 0.00 0.00 +0.000 C ATOM 44 C LIG 1 0.353 -4.414 -1.094 0.00 0.00 +0.000 C ATOM 45 C LIG 1 0.907 -3.120 -1.686 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 24 39 ENDBRANCH 1 24 TORSDOF 22