REMARK Name = BDB056222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.108 -0.809 0.301 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.843 -1.067 1.291 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.006 -1.919 0.941 0.00 0.00 +0.176 C ATOM 4 C LIG 1 1.636 -3.401 1.056 0.00 0.00 +0.117 C ATOM 5 N LIG 1 1.281 -3.727 2.459 0.00 0.00 -0.292 NA ATOM 6 C LIG 1 0.327 -2.763 3.085 0.00 0.00 +0.075 C ATOM 7 C LIG 1 -1.056 -3.401 2.858 0.00 0.00 +0.025 C ATOM 8 C LIG 1 -0.790 -4.877 2.941 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -0.382 -5.662 1.733 0.00 0.00 +0.024 C ATOM 10 C LIG 1 0.673 -5.070 2.623 0.00 0.00 +0.061 C ATOM 11 C LIG 1 0.454 -1.262 2.690 0.00 0.00 +0.127 C ATOM 12 O LIG 1 0.003 -1.267 -0.841 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 2.775 -1.557 -0.345 0.00 0.00 +0.235 C ATOM 14 N LIG 1 3.070 -0.209 -0.439 0.00 0.00 -0.307 N ATOM 15 H LIG 1 2.527 0.426 0.135 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 3.236 -2.394 -1.115 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 3.823 0.346 -1.554 0.00 0.00 +0.110 C ATOM 18 C LIG 1 3.714 1.850 -1.538 0.00 0.00 +0.014 A ATOM 19 C LIG 1 4.790 2.649 -1.134 0.00 0.00 +0.125 A ATOM 20 C LIG 1 4.678 4.040 -1.139 0.00 0.00 +0.046 A ATOM 21 C LIG 1 3.483 4.646 -1.525 0.00 0.00 +0.004 A ATOM 22 C LIG 1 2.401 3.861 -1.913 0.00 0.00 +0.001 A ATOM 23 O LIG 1 6.005 2.152 -0.748 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 6.016 0.752 -0.458 0.00 0.00 +0.231 C ATOM 25 C LIG 1 2.514 2.470 -1.920 0.00 0.00 +0.009 A ATOM 26 C LIG 1 5.299 -0.059 -1.521 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 3 13 BRANCH 1 27 ATOM 27 C LIG 1 -1.273 0.168 0.625 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 -2.576 -0.545 1.063 0.00 0.00 +0.018 C ATOM 29 C LIG 1 -3.133 -1.507 -0.011 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -4.573 -1.899 0.296 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -5.507 -0.688 0.274 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -4.798 0.633 0.573 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -3.650 0.454 1.559 0.00 0.00 +0.006 C ENDBRANCH 27 28 BRANCH 27 35 ATOM 34 C LIG 1 -1.530 2.330 -0.595 0.00 0.00 +0.230 C ATOM 35 N LIG 1 -1.510 0.959 -0.587 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -1.418 0.450 -1.460 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -1.344 2.990 0.430 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -1.932 3.020 -1.933 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -1.527 2.251 -3.187 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 40 C LIG 1 -2.108 5.336 -2.675 0.00 0.00 +0.101 C ATOM 41 N LIG 1 -1.302 4.362 -1.950 0.00 0.00 -0.309 NA ATOM 42 H LIG 1 -1.226 4.669 -0.973 0.00 0.00 +0.122 HD ENDBRANCH 38 41 ENDBRANCH 34 38 ENDBRANCH 27 35 ENDBRANCH 1 27 TORSDOF 7