REMARK Name = BDB043349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.189 1.754 0.743 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.030 1.061 0.087 0.00 0.00 +0.230 C ATOM 3 N LIG 1 1.061 0.790 0.966 0.00 0.00 -0.309 N ATOM 4 H LIG 1 0.826 0.798 1.952 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.067 0.745 -1.101 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.192 -0.063 0.569 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 3.448 0.414 1.326 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.853 1.880 1.031 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.083 2.115 -0.476 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.992 3.308 -0.732 0.00 0.00 +0.000 C ATOM 11 C LIG 1 6.382 3.099 -0.130 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.383 2.187 1.098 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.077 2.288 1.878 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 1.856 -1.569 0.835 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 0.458 -1.794 0.529 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 0.382 -1.611 -0.434 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.644 -2.614 -0.004 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 2.492 -2.301 -1.395 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 3.325 -1.934 -1.738 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 4.121 -2.772 0.386 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 4.818 -4.073 -0.079 0.00 0.00 -0.015 C ATOM 22 C LIG 1 4.931 -4.186 -1.600 0.00 0.00 +0.007 C ATOM 23 C LIG 1 4.173 -5.332 0.504 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 -2.361 1.759 -0.155 0.00 0.00 -0.294 NA ATOM 25 H LIG 1 -2.041 2.076 -1.079 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.946 0.398 -0.334 0.00 0.00 +0.164 C BRANCH 26 27 ATOM 27 C LIG 1 -3.456 0.260 -1.784 0.00 0.00 +0.325 C ATOM 28 O LIG 1 -3.639 1.196 -2.553 0.00 0.00 -0.249 OA BRANCH 27 29 ATOM 29 O LIG 1 -3.641 -1.056 -2.084 0.00 0.00 -0.458 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.117 -1.462 -3.393 0.00 0.00 +0.105 C ATOM 31 C LIG 1 -5.525 -0.916 -3.656 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -3.130 -1.063 -4.495 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -4.191 -2.993 -3.321 0.00 0.00 +0.055 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 C LIG 1 -4.089 0.229 0.680 0.00 0.00 +0.035 C BRANCH 34 35 ATOM 35 C LIG 1 -4.592 -1.216 0.785 0.00 0.00 +0.037 C BRANCH 35 36 ATOM 36 C LIG 1 -5.506 -1.394 1.973 0.00 0.00 -0.047 A ATOM 37 C LIG 1 -5.006 -1.889 3.186 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -5.842 -2.010 4.298 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.183 -1.639 4.207 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.691 -1.150 3.005 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.856 -1.028 1.892 0.00 0.00 +0.003 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 1 42 ATOM 42 C LIG 1 -0.862 3.172 1.259 0.00 0.00 +0.031 C BRANCH 42 44 ATOM 43 C LIG 1 -0.541 5.643 0.970 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -0.793 4.324 0.230 0.00 0.00 -0.015 C ATOM 45 C LIG 1 0.284 4.130 -0.833 0.00 0.00 +0.007 C ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 20