REMARK Name = BDB044772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.267 -1.788 -1.670 0.00 0.00 +0.243 C ATOM 2 N LIG 1 -1.105 -1.586 -0.590 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.663 -1.593 0.324 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.598 -1.577 -2.834 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.375 -0.864 -0.728 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 C LIG 1 -2.127 0.668 -0.900 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 O LIG 1 -3.313 1.328 -1.380 0.00 0.00 -0.387 OA ATOM 8 H LIG 1 -3.460 0.996 -2.285 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -1.643 1.399 0.377 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 O LIG 1 -2.757 1.587 1.258 0.00 0.00 -0.389 OA ATOM 11 H LIG 1 -3.467 1.937 0.680 0.00 0.00 +0.210 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 -1.057 2.785 0.044 0.00 0.00 +0.037 C BRANCH 12 13 ATOM 13 C LIG 1 -0.150 3.367 1.151 0.00 0.00 -0.015 C ATOM 14 C LIG 1 -0.891 3.637 2.460 0.00 0.00 +0.007 C ATOM 15 C LIG 1 0.503 4.660 0.654 0.00 0.00 +0.007 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -3.312 -1.298 0.417 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 -4.788 -0.861 0.316 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -5.537 -1.298 1.590 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -7.017 -0.927 1.539 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.693 -1.494 0.296 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.968 -1.066 -0.974 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.484 -1.429 -0.932 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 2 5 BRANCH 1 23 ATOM 23 C LIG 1 1.105 -2.374 -1.297 0.00 0.00 +0.213 C BRANCH 23 24 ATOM 24 O LIG 1 1.520 -1.940 -0.006 0.00 0.00 -0.295 OA BRANCH 24 25 ATOM 25 P LIG 1 2.060 -0.431 0.124 0.00 0.00 +0.331 P ATOM 26 O LIG 1 1.352 0.566 -0.729 0.00 0.00 -0.259 OA BRANCH 25 27 ATOM 27 O LIG 1 1.868 -0.180 1.697 0.00 0.00 -0.324 OA ATOM 28 H LIG 1 2.594 -0.469 2.280 0.00 0.00 +0.220 HD ENDBRANCH 25 27 BRANCH 25 29 ATOM 29 C LIG 1 3.824 -0.551 -0.120 0.00 0.00 +0.127 C BRANCH 29 30 ATOM 30 C LIG 1 4.624 0.680 0.296 0.00 0.00 +0.017 C BRANCH 30 31 ATOM 31 C LIG 1 4.319 1.911 -0.562 0.00 0.00 +0.036 C BRANCH 31 32 ATOM 32 C LIG 1 5.160 3.089 -0.139 0.00 0.00 -0.047 A ATOM 33 C LIG 1 4.683 3.989 0.824 0.00 0.00 +0.003 A ATOM 34 C LIG 1 5.465 5.070 1.231 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.733 5.260 0.683 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.219 4.368 -0.272 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.437 3.286 -0.680 0.00 0.00 +0.003 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 38 ATOM 38 C LIG 1 1.018 -3.902 -1.293 0.00 0.00 +0.041 C BRANCH 38 39 ATOM 39 C LIG 1 2.389 -4.552 -1.076 0.00 0.00 +0.003 C BRANCH 39 41 ATOM 40 C LIG 1 3.648 -6.727 -0.894 0.00 0.00 +0.004 C ATOM 41 C LIG 1 2.290 -6.077 -1.107 0.00 0.00 -0.003 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 23 38 ENDBRANCH 1 23 TORSDOF 20