REMARK Name = BDB044881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.098 -0.756 -0.192 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.439 -0.042 -0.419 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.630 -0.743 0.294 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.122 0.306 -0.627 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.780 1.368 -1.149 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.524 0.900 -0.672 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.822 0.158 -1.048 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.712 -0.751 -2.295 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.022 -1.548 -2.470 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.234 -2.101 -3.882 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.927 -2.256 -4.644 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.203 -0.917 -4.787 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.381 0.014 -3.583 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.704 1.888 0.518 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.515 2.999 0.106 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.042 3.440 -0.623 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.315 1.261 1.800 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.657 0.036 2.123 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.221 -0.419 2.774 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.227 2.256 2.978 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.410 2.923 5.099 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.835 1.745 4.302 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -3.803 1.020 5.172 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.204 -0.344 -0.721 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.226 0.559 -1.188 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.239 -1.234 -0.878 0.00 0.00 +0.217 C ATOM 27 O LIG 1 2.133 -2.415 -0.556 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.488 -0.636 -1.521 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 4.507 -1.747 -1.845 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 5.750 -1.246 -2.545 0.00 0.00 -0.047 A ATOM 31 C LIG 1 5.692 -0.802 -3.873 0.00 0.00 +0.003 A ATOM 32 C LIG 1 6.840 -0.329 -4.508 0.00 0.00 +0.000 A ATOM 33 C LIG 1 8.055 -0.294 -3.824 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.122 -0.735 -2.503 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.975 -1.208 -1.866 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 4.060 0.527 -0.687 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 4.595 0.125 0.679 0.00 0.00 +0.216 C ATOM 38 N LIG 1 5.358 1.070 1.356 0.00 0.00 -0.297 N ATOM 39 C LIG 1 5.305 2.511 1.082 0.00 0.00 +0.136 C ATOM 40 C LIG 1 6.578 3.223 1.552 0.00 0.00 +0.179 C ATOM 41 O LIG 1 6.862 2.928 2.927 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 7.062 1.517 3.100 0.00 0.00 +0.179 C ATOM 43 C LIG 1 5.809 0.732 2.711 0.00 0.00 +0.136 C ATOM 44 O LIG 1 4.363 -0.985 1.157 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.064 -0.906 1.341 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 -0.334 -2.308 1.783 0.00 0.00 +0.038 A ATOM 47 N LIG 1 0.514 -3.347 1.484 0.00 0.00 -0.282 N ATOM 48 H LIG 1 1.364 -3.316 0.915 0.00 0.00 +0.189 HD ATOM 49 N LIG 1 0.093 -4.527 1.977 0.00 0.00 -0.182 NA ATOM 50 C LIG 1 -1.037 -4.225 2.616 0.00 0.00 +0.134 A ATOM 51 C LIG 1 -1.351 -2.857 2.533 0.00 0.00 +0.044 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18