REMARK Name = BDB043959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.122 -1.465 -1.080 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.401 -0.562 -0.763 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.662 -1.243 -1.466 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.058 -0.367 -0.517 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.644 0.577 0.157 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.420 0.459 -0.492 0.00 0.00 +0.106 C BRANCH 6 7 ATOM 7 C LIG 1 3.650 0.695 1.017 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.059 -0.521 1.887 0.00 0.00 -0.009 C ATOM 9 C LIG 1 5.249 -1.311 1.317 0.00 0.00 +0.003 C ATOM 10 C LIG 1 5.524 -2.552 2.161 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.331 -3.510 2.188 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.010 -2.860 1.777 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.884 -1.432 2.300 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.116 1.765 -1.300 0.00 0.00 +0.162 C BRANCH 14 15 ATOM 15 O LIG 1 3.042 1.407 -2.695 0.00 0.00 -0.386 OA ATOM 16 H LIG 1 2.922 2.241 -3.183 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 18 ATOM 17 C LIG 1 5.324 2.849 -1.794 0.00 0.00 +0.012 C ATOM 18 C LIG 1 4.143 2.878 -1.145 0.00 0.00 -0.023 C BRANCH 18 19 ATOM 19 C LIG 1 3.699 4.006 -0.233 0.00 0.00 +0.214 C BRANCH 19 20 ATOM 20 N LIG 1 4.751 5.010 -0.049 0.00 0.00 -0.106 NA ATOM 21 N LIG 1 4.452 5.954 0.701 0.00 0.00 -0.167 NA ATOM 22 N LIG 1 4.171 6.819 1.388 0.00 0.00 +0.068 NA ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -1.220 -1.274 -0.513 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -1.304 -1.499 0.474 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -2.087 -0.304 -0.975 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -1.915 0.303 -2.031 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.316 -0.045 -0.077 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 -3.942 1.181 -0.559 0.00 0.00 -0.269 N ATOM 29 H LIG 1 -3.580 1.607 -1.405 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 -4.774 1.929 0.207 0.00 0.00 +0.401 C ATOM 31 O LIG 1 -5.183 1.597 1.308 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -5.060 3.076 -0.447 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.938 4.067 0.143 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -5.992 5.205 -0.889 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -7.353 3.511 0.334 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -5.359 4.620 1.450 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -4.301 -1.228 -0.118 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -3.880 -2.395 0.747 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -3.509 -3.617 0.170 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -3.101 -4.682 0.974 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -3.064 -4.538 2.360 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.442 -3.331 2.944 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.853 -2.265 2.143 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 0.139 -1.552 -2.620 0.00 0.00 +0.086 C BRANCH 44 45 ATOM 45 C LIG 1 1.198 -2.464 -3.152 0.00 0.00 +0.038 A ATOM 46 N LIG 1 1.127 -3.834 -3.076 0.00 0.00 -0.348 N ATOM 47 H LIG 1 0.376 -4.381 -2.677 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 2.264 -4.335 -3.640 0.00 0.00 +0.196 A ATOM 49 N LIG 1 3.040 -3.378 -4.090 0.00 0.00 -0.244 NA ATOM 50 C LIG 1 2.375 -2.212 -3.824 0.00 0.00 +0.133 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 18