REMARK Name = BDB043302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.479 -0.654 -1.321 0.00 0.00 +0.293 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.414 0.160 -0.371 0.00 0.00 +0.261 C ATOM 3 N LIG 1 -2.701 -0.336 -0.315 0.00 0.00 -0.306 N ATOM 4 H LIG 1 -2.794 -1.285 -0.670 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.062 1.173 0.233 0.00 0.00 -0.271 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.744 0.107 0.619 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.399 -0.301 2.071 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.165 -1.815 2.286 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.385 -2.651 1.853 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.435 -3.996 2.566 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.573 -3.826 4.080 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.937 -2.538 4.606 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.756 -2.100 3.748 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.108 1.623 0.532 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.137 2.453 1.178 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.254 2.156 0.866 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.369 2.114 -0.913 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.357 1.284 -1.527 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.380 1.511 -2.472 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.836 3.582 -0.927 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -5.149 4.164 -2.322 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -5.645 5.606 -2.179 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -3.938 4.125 -3.255 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 0.883 -0.483 -0.906 0.00 0.00 -0.281 N ATOM 25 H LIG 1 1.162 -0.957 -0.050 0.00 0.00 +0.152 HD ATOM 26 C LIG 1 1.635 0.565 -1.377 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.294 1.238 -2.347 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 2.971 0.769 -0.649 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 3.985 -0.170 -1.221 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 4.037 -0.095 -2.240 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 3.824 -1.782 -0.811 0.00 0.00 +0.098 S ATOM 32 O LIG 1 2.989 -1.885 0.363 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 3.511 -2.471 -2.038 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 5.403 -2.114 -0.387 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 6.431 -2.153 -1.462 0.00 0.00 +0.138 C ATOM 36 C LIG 1 7.510 -1.092 -1.228 0.00 0.00 +0.177 C ATOM 37 O LIG 1 8.202 -1.244 0.018 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 7.387 -1.804 1.058 0.00 0.00 +0.177 C ATOM 39 C LIG 1 5.893 -1.515 0.887 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.454 2.219 -0.834 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 4.611 2.562 0.079 0.00 0.00 -0.045 A ATOM 42 C LIG 1 5.923 2.584 -0.411 0.00 0.00 +0.004 A ATOM 43 C LIG 1 6.993 2.860 0.442 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.760 3.124 1.790 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.458 3.114 2.287 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.388 2.834 1.436 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 O LIG 1 -0.800 -2.033 -1.192 0.00 0.00 -0.346 OA BRANCH 47 48 ATOM 48 C LIG 1 -0.385 -2.787 -2.326 0.00 0.00 +0.189 C BRANCH 48 50 ATOM 49 C LIG 1 -1.668 -4.870 -2.898 0.00 0.00 +0.006 C ATOM 50 C LIG 1 -0.836 -4.193 -2.096 0.00 0.00 -0.007 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20