REMARK Name = BDB044242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.010 -1.296 -1.276 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.591 -0.123 0.213 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.783 0.414 -0.628 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.592 -1.065 0.133 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.199 -1.698 1.113 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.052 0.500 1.464 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.668 -0.485 2.509 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 -2.665 -1.228 3.215 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -2.011 -1.533 2.547 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.678 -1.482 1.943 0.00 0.00 +0.128 C BRANCH 10 11 ATOM 11 C LIG 1 -5.946 -0.828 1.454 0.00 0.00 +0.213 C ATOM 12 O LIG 1 -6.156 0.378 1.441 0.00 0.00 -0.276 OA ATOM 13 N LIG 1 -6.886 -1.706 0.991 0.00 0.00 -0.329 N ATOM 14 H LIG 1 -6.911 -2.655 1.337 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -7.779 -1.288 0.754 0.00 0.00 +0.145 HD ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -1.931 1.355 2.103 0.00 0.00 +0.028 C BRANCH 16 18 ATOM 17 C LIG 1 -2.457 3.580 0.967 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -1.402 2.500 1.212 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -0.162 3.126 1.855 0.00 0.00 +0.007 C ENDBRANCH 16 18 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 0.445 -1.388 -1.129 0.00 0.00 -0.302 N ATOM 21 H LIG 1 0.797 -2.191 -0.616 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 1.203 -0.238 -1.094 0.00 0.00 +0.234 C ATOM 23 O LIG 1 0.720 0.873 -1.322 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 2.701 -0.420 -0.775 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 N LIG 1 3.348 0.851 -1.098 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.743 1.647 -1.304 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.689 0.951 -1.376 0.00 0.00 +0.234 C ATOM 28 O LIG 1 5.461 0.001 -1.262 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 5.181 2.375 -1.681 0.00 0.00 +0.162 C ATOM 30 N LIG 1 4.140 3.215 -2.281 0.00 0.00 -0.292 N ATOM 31 C LIG 1 3.747 3.094 -3.591 0.00 0.00 +0.328 C ATOM 32 O LIG 1 3.067 3.905 -4.205 0.00 0.00 -0.279 OA ATOM 33 C LIG 1 3.913 4.428 -1.519 0.00 0.00 +0.108 C ATOM 34 C LIG 1 5.159 4.551 -0.657 0.00 0.00 +0.021 C ATOM 35 C LIG 1 5.534 3.100 -0.379 0.00 0.00 +0.033 C ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 2.932 -0.790 0.700 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 2.798 -2.267 0.990 0.00 0.00 -0.045 A ATOM 38 C LIG 1 1.804 -2.736 1.858 0.00 0.00 +0.004 A ATOM 39 C LIG 1 1.671 -4.102 2.108 0.00 0.00 +0.000 A ATOM 40 C LIG 1 2.538 -5.011 1.506 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.544 -4.554 0.657 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.677 -3.188 0.404 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 22 24 ENDBRANCH 1 20 BRANCH 1 43 ATOM 43 C LIG 1 -1.582 -2.587 -1.876 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 C LIG 1 -3.003 -2.443 -2.300 0.00 0.00 +0.038 A ATOM 45 N LIG 1 -4.049 -3.065 -1.664 0.00 0.00 -0.348 N ATOM 46 H LIG 1 -3.989 -3.685 -0.867 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 -5.198 -2.689 -2.297 0.00 0.00 +0.196 A ATOM 48 N LIG 1 -4.951 -1.887 -3.305 0.00 0.00 -0.244 NA ATOM 49 C LIG 1 -3.591 -1.736 -3.327 0.00 0.00 +0.133 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 16