REMARK Name = BDB044769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.069 -0.945 0.821 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.698 -0.749 0.172 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.255 -1.161 2.141 0.00 0.00 +0.243 C ATOM 4 O LIG 1 0.596 -1.124 3.027 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.749 -1.447 2.390 0.00 0.00 +0.213 C BRANCH 5 6 ATOM 6 C LIG 1 -2.031 -1.890 3.830 0.00 0.00 +0.041 C BRANCH 6 7 ATOM 7 C LIG 1 -1.528 -3.301 4.157 0.00 0.00 +0.003 C BRANCH 7 8 ATOM 8 C LIG 1 -2.592 -4.397 4.031 0.00 0.00 -0.003 C ATOM 9 C LIG 1 -3.129 -4.592 2.623 0.00 0.00 +0.004 C ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 O LIG 1 -2.496 -0.255 2.161 0.00 0.00 -0.295 OA BRANCH 10 11 ATOM 11 P LIG 1 -3.213 -0.096 0.729 0.00 0.00 +0.334 P ATOM 12 O LIG 1 -2.266 -0.297 -0.417 0.00 0.00 -0.258 OA BRANCH 11 13 ATOM 13 O LIG 1 -4.396 -1.186 0.817 0.00 0.00 -0.308 OA BRANCH 13 14 ATOM 14 C LIG 1 -4.822 -1.795 -0.391 0.00 0.00 +0.167 C ATOM 15 C LIG 1 -6.139 -2.498 -0.140 0.00 0.00 +0.034 C ENDBRANCH 13 14 ENDBRANCH 11 13 BRANCH 11 16 ATOM 16 C LIG 1 -4.013 1.497 0.826 0.00 0.00 +0.128 C BRANCH 16 17 ATOM 17 C LIG 1 -4.847 1.847 -0.399 0.00 0.00 +0.017 C BRANCH 17 18 ATOM 18 C LIG 1 -5.418 3.262 -0.308 0.00 0.00 +0.036 C BRANCH 18 19 ATOM 19 C LIG 1 -6.251 3.594 -1.520 0.00 0.00 -0.047 A ATOM 20 C LIG 1 -7.627 3.325 -1.533 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -8.392 3.611 -2.665 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.790 4.164 -3.794 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.422 4.430 -3.793 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.655 4.144 -2.662 0.00 0.00 +0.003 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 1.430 -0.639 0.351 0.00 0.00 +0.102 C BRANCH 25 26 ATOM 26 C LIG 1 1.515 -0.968 -1.154 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 1.089 -2.402 -1.546 0.00 0.00 -0.009 C ATOM 28 C LIG 1 1.956 -3.487 -0.897 0.00 0.00 +0.003 C ATOM 29 C LIG 1 1.456 -4.897 -1.229 0.00 0.00 +0.000 C ATOM 30 C LIG 1 0.701 -4.988 -2.554 0.00 0.00 +0.000 C ATOM 31 C LIG 1 1.235 -3.991 -3.571 0.00 0.00 +0.000 C ATOM 32 C LIG 1 1.108 -2.546 -3.083 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 1.788 0.845 0.690 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 O LIG 1 2.043 1.014 2.092 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 1.559 0.312 2.578 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 2.962 1.489 -0.066 0.00 0.00 +0.045 C BRANCH 36 37 ATOM 37 C LIG 1 4.381 1.216 0.476 0.00 0.00 +0.074 C ATOM 38 C LIG 1 4.809 -0.246 0.390 0.00 0.00 +0.017 C BRANCH 37 41 ATOM 39 N LIG 1 6.604 2.208 0.372 0.00 0.00 -0.315 N ATOM 40 H LIG 1 6.671 1.890 1.331 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 5.395 2.076 -0.281 0.00 0.00 +0.216 C ATOM 42 O LIG 1 5.169 2.578 -1.377 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 7.668 3.040 -0.150 0.00 0.00 +0.104 C BRANCH 43 44 ATOM 44 C LIG 1 7.467 4.507 0.227 0.00 0.00 +0.018 C BRANCH 44 46 ATOM 45 C LIG 1 9.925 5.183 0.171 0.00 0.00 +0.004 C ATOM 46 C LIG 1 8.526 5.435 -0.368 0.00 0.00 -0.002 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 25 33 ENDBRANCH 1 25 TORSDOF 23