REMARK Name = BDB064623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.175 -1.194 -0.608 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -2.645 -0.362 -1.564 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.499 -0.785 -2.362 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -1.555 0.092 -3.610 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -2.190 1.383 -3.095 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -3.215 0.873 -2.081 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.700 -2.319 -0.413 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.179 -0.545 -1.604 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.886 -1.274 -2.084 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.717 -2.080 -2.682 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.053 0.287 -0.707 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.192 -1.234 -1.422 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 2.920 -2.534 -1.808 0.00 0.00 +0.231 C ATOM 14 O LIG 1 2.531 -3.270 -2.715 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 4.034 -2.852 -1.092 0.00 0.00 -0.328 N ATOM 16 H LIG 1 4.523 -3.707 -1.320 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 4.388 -2.279 -0.334 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.991 0.008 -1.851 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.123 0.357 -0.913 0.00 0.00 -0.045 A ATOM 20 C LIG 1 5.455 0.223 -1.317 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.497 0.530 -0.436 0.00 0.00 +0.009 A ATOM 22 C LIG 1 6.237 0.984 0.867 0.00 0.00 -0.018 A ATOM 23 C LIG 1 4.896 1.125 1.257 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.852 0.819 0.380 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 7.336 1.310 1.791 0.00 0.00 -0.018 A ATOM 26 C LIG 1 7.390 2.554 2.442 0.00 0.00 +0.008 A ATOM 27 C LIG 1 8.432 2.864 3.320 0.00 0.00 +0.001 A ATOM 28 C LIG 1 9.440 1.934 3.563 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.406 0.695 2.929 0.00 0.00 +0.001 A ATOM 30 C LIG 1 8.363 0.387 2.050 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 -2.800 2.106 -4.149 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -2.097 2.383 -4.762 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -4.388 -0.699 0.226 0.00 0.00 +0.165 C BRANCH 33 36 ATOM 34 C LIG 1 -6.926 -3.383 -0.630 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -6.255 -2.038 -0.677 0.00 0.00 +0.211 C ATOM 36 N LIG 1 -5.291 -1.857 0.289 0.00 0.00 -0.304 N ATOM 37 H LIG 1 -4.859 -2.705 0.641 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -6.549 -1.188 -1.511 0.00 0.00 -0.276 OA ENDBRANCH 33 36 BRANCH 33 39 ATOM 39 C LIG 1 -4.006 -0.188 1.653 0.00 0.00 -0.007 C ATOM 40 C LIG 1 -3.207 -1.250 2.452 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -3.098 1.056 1.562 0.00 0.00 +0.013 C BRANCH 39 42 ATOM 42 C LIG 1 -5.281 0.138 2.503 0.00 0.00 +0.023 C BRANCH 42 43 ATOM 43 C LIG 1 -6.432 0.930 1.866 0.00 0.00 +0.078 C BRANCH 43 44 ATOM 44 N LIG 1 -6.075 2.287 1.477 0.00 0.00 -0.330 NA ATOM 45 H LIG 1 -6.933 2.813 1.304 0.00 0.00 +0.118 HD ATOM 46 H LIG 1 -5.601 2.267 0.576 0.00 0.00 +0.118 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 13