REMARK Name = BDB044732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.718 -2.249 -0.887 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.615 -1.929 -0.705 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.710 -1.178 -0.025 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.183 -2.729 -1.916 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.603 -1.985 -1.785 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.969 -1.394 -1.316 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 -3.440 -2.093 -0.165 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -2.666 -2.285 0.393 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -2.865 0.103 -0.974 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 -4.221 0.857 -0.925 0.00 0.00 +0.080 C BRANCH 10 11 ATOM 11 C LIG 1 -3.901 2.342 -0.729 0.00 0.00 +0.216 C ATOM 12 N LIG 1 -4.495 3.291 -1.505 0.00 0.00 -0.315 N ATOM 13 H LIG 1 -4.303 4.225 -1.149 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -3.096 2.716 0.127 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 -5.574 3.179 -2.473 0.00 0.00 +0.115 C BRANCH 15 16 ATOM 16 C LIG 1 -5.474 4.229 -3.574 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 -5.805 5.606 -3.072 0.00 0.00 +0.306 C ATOM 18 O LIG 1 -5.856 5.973 -1.911 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 O LIG 1 -6.027 6.473 -4.079 0.00 0.00 -0.481 OA ATOM 20 H LIG 1 -6.212 7.326 -3.631 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 21 ATOM 21 C LIG 1 -5.229 0.344 0.141 0.00 0.00 -0.005 C ATOM 22 C LIG 1 -6.580 1.065 0.065 0.00 0.00 +0.008 C ATOM 23 C LIG 1 -4.708 0.399 1.581 0.00 0.00 +0.008 C ENDBRANCH 10 21 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 24 ATOM 24 C LIG 1 -1.767 -3.386 -2.433 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 -2.337 -4.559 -1.602 0.00 0.00 -0.009 C ATOM 26 C LIG 1 -1.458 -4.946 -0.403 0.00 0.00 +0.003 C ATOM 27 C LIG 1 -1.985 -6.175 0.336 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.166 -7.362 -0.600 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.055 -7.000 -1.783 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -2.523 -5.779 -2.529 0.00 0.00 +0.003 C ENDBRANCH 24 25 ENDBRANCH 5 24 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 1.595 -1.896 0.327 0.00 0.00 +0.205 C BRANCH 31 32 ATOM 32 O LIG 1 1.297 -0.541 0.687 0.00 0.00 -0.355 OA BRANCH 32 33 ATOM 33 C LIG 1 2.222 0.405 0.123 0.00 0.00 +0.209 C BRANCH 33 34 ATOM 34 C LIG 1 3.612 0.391 0.819 0.00 0.00 +0.245 C ATOM 35 N LIG 1 4.652 1.131 0.263 0.00 0.00 -0.299 N ATOM 36 C LIG 1 5.897 1.221 1.025 0.00 0.00 +0.110 C ATOM 37 C LIG 1 6.737 2.415 0.597 0.00 0.00 +0.050 C ATOM 38 C LIG 1 7.105 2.351 -0.891 0.00 0.00 +0.124 C ATOM 39 C LIG 1 6.049 1.601 -1.717 0.00 0.00 +0.050 C ATOM 40 C LIG 1 4.664 1.708 -1.084 0.00 0.00 +0.110 C ATOM 41 O LIG 1 3.796 -0.285 1.838 0.00 0.00 -0.273 OA BRANCH 38 42 ATOM 42 O LIG 1 7.219 3.668 -1.446 0.00 0.00 -0.351 OA BRANCH 42 43 ATOM 43 C LIG 1 8.455 4.311 -1.151 0.00 0.00 +0.322 C BRANCH 43 44 ATOM 44 O LIG 1 8.531 4.699 0.213 0.00 0.00 -0.357 OA ATOM 45 C LIG 1 9.728 5.411 0.487 0.00 0.00 +0.196 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 1.560 1.795 0.162 0.00 0.00 +0.076 C BRANCH 46 47 ATOM 47 C LIG 1 1.327 2.357 1.545 0.00 0.00 -0.044 A ATOM 48 C LIG 1 2.300 3.148 2.172 0.00 0.00 +0.004 A ATOM 49 C LIG 1 2.081 3.662 3.452 0.00 0.00 +0.000 A ATOM 50 C LIG 1 0.885 3.396 4.116 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -0.093 2.617 3.501 0.00 0.00 +0.000 A ATOM 52 C LIG 1 0.127 2.098 2.222 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 53 ATOM 53 C LIG 1 1.345 -2.840 1.513 0.00 0.00 +0.041 C BRANCH 53 54 ATOM 54 C LIG 1 0.190 -2.447 2.441 0.00 0.00 +0.003 C BRANCH 54 56 ATOM 55 C LIG 1 -1.147 -3.084 4.478 0.00 0.00 +0.004 C ATOM 56 C LIG 1 -0.003 -3.477 3.555 0.00 0.00 -0.003 C ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 31 53 ENDBRANCH 1 31 TORSDOF 25