REMARK Name = BDB044208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.027 -1.285 -1.386 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.289 -0.549 -0.772 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.432 -0.472 -1.771 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.102 -1.076 -0.302 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.964 -1.425 0.871 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.468 -0.370 0.087 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.158 0.951 -0.334 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.917 1.684 0.794 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.271 3.113 0.355 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.878 3.934 1.497 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.643 3.090 2.515 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.252 1.854 1.871 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.186 0.944 1.254 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.388 -1.621 -0.010 0.00 0.00 +0.163 C BRANCH 14 16 ATOM 15 C LIG 1 -4.740 -4.068 0.563 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -3.733 -2.922 0.511 0.00 0.00 +0.142 C BRANCH 16 17 ATOM 17 O LIG 1 -3.213 -2.750 1.828 0.00 0.00 -0.389 OA ATOM 18 H LIG 1 -2.333 -2.319 1.731 0.00 0.00 +0.210 HD ENDBRANCH 16 17 ENDBRANCH 14 16 BRANCH 14 19 ATOM 19 O LIG 1 -4.797 -1.817 -1.375 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 -5.579 -1.256 -1.522 0.00 0.00 +0.210 HD ENDBRANCH 14 19 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 1.296 -1.071 -0.811 0.00 0.00 -0.302 N ATOM 22 H LIG 1 2.004 -1.763 -1.064 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 1.740 0.197 -0.521 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.018 1.191 -0.626 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 3.199 0.283 -0.034 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 N LIG 1 3.568 1.693 -0.051 0.00 0.00 -0.269 N ATOM 27 H LIG 1 2.830 2.387 -0.111 0.00 0.00 +0.153 HD ATOM 28 C LIG 1 4.852 2.125 -0.017 0.00 0.00 +0.401 C ATOM 29 O LIG 1 5.828 1.394 0.038 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 4.862 3.477 -0.042 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 6.111 4.210 0.034 0.00 0.00 +0.107 C ATOM 32 C LIG 1 5.698 5.689 -0.013 0.00 0.00 +0.055 C ATOM 33 C LIG 1 6.829 3.944 1.361 0.00 0.00 +0.055 C ATOM 34 C LIG 1 7.009 3.914 -1.172 0.00 0.00 +0.055 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 3.342 -0.315 1.378 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 3.506 -1.817 1.380 0.00 0.00 -0.045 A ATOM 37 C LIG 1 2.458 -2.651 1.792 0.00 0.00 +0.004 A ATOM 38 C LIG 1 2.608 -4.038 1.765 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.806 -4.604 1.332 0.00 0.00 +0.000 A ATOM 40 C LIG 1 4.856 -3.783 0.927 0.00 0.00 +0.000 A ATOM 41 C LIG 1 4.709 -2.395 0.951 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 23 25 ENDBRANCH 1 21 BRANCH 1 42 ATOM 42 C LIG 1 -0.201 -2.715 -1.921 0.00 0.00 +0.088 C BRANCH 42 43 ATOM 43 C LIG 1 0.740 -3.032 -3.033 0.00 0.00 +0.061 A ATOM 44 N LIG 1 2.100 -2.906 -2.852 0.00 0.00 -0.241 NA ATOM 45 C LIG 1 2.642 -3.272 -3.991 0.00 0.00 +0.196 A ATOM 46 N LIG 1 1.691 -3.633 -4.903 0.00 0.00 -0.351 N ATOM 47 H LIG 1 1.867 -3.954 -5.845 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 0.470 -3.481 -4.307 0.00 0.00 +0.107 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17