REMARK Name = BDB019527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.148 2.767 0.686 0.00 0.00 -0.132 N ATOM 2 C LIG 1 -0.535 1.534 0.586 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -1.439 0.630 1.151 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -1.073 -0.733 1.196 0.00 0.00 +0.048 A ATOM 5 C LIG 1 0.171 -1.144 0.679 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.069 -0.230 0.110 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -2.570 1.423 1.514 0.00 0.00 +0.070 A ATOM 8 C LIG 1 -3.855 0.991 2.125 0.00 0.00 +0.068 C ATOM 9 C LIG 1 0.709 1.129 0.063 0.00 0.00 +0.038 A ATOM 10 N LIG 1 -2.394 2.717 1.221 0.00 0.00 -0.154 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.363 -0.678 -0.427 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.232 -1.485 0.301 0.00 0.00 +0.121 A ATOM 13 N LIG 1 4.432 -1.938 -0.142 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 4.848 -1.575 -1.373 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.033 -0.779 -2.177 0.00 0.00 +0.044 A ATOM 16 C LIG 1 2.797 -0.328 -1.705 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 6.071 -2.047 -1.839 0.00 0.00 -0.313 N ATOM 18 C LIG 1 6.930 -1.135 -2.615 0.00 0.00 +0.122 C ATOM 19 C LIG 1 8.400 -1.168 -2.131 0.00 0.00 +0.103 C ATOM 20 N LIG 1 9.023 -2.504 -2.035 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 9.728 -2.867 -3.260 0.00 0.00 +0.105 C ATOM 22 C LIG 1 8.025 -3.541 -1.680 0.00 0.00 +0.103 C ATOM 23 C LIG 1 6.772 -2.995 -0.958 0.00 0.00 +0.122 C ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 24 ATOM 24 C LIG 1 -1.972 -1.737 1.800 0.00 0.00 +0.245 C ATOM 25 N LIG 1 -2.183 -2.864 1.041 0.00 0.00 -0.307 N ATOM 26 H LIG 1 -1.868 -2.887 0.076 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -2.484 -1.532 2.891 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.168 -3.859 1.408 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 C LIG 1 -4.490 -3.497 0.795 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -4.563 -3.708 -0.689 0.00 0.00 +0.254 A ATOM 31 O LIG 1 -3.593 -4.089 -1.339 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 -5.764 -3.436 -1.292 0.00 0.00 -0.326 N ATOM 33 H LIG 1 -5.790 -3.585 -2.293 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -6.874 -2.969 -0.636 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -8.097 -2.711 -1.460 0.00 0.00 +0.063 C ATOM 36 C LIG 1 -6.809 -2.765 0.688 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -5.590 -3.040 1.436 0.00 0.00 -0.039 A ATOM 38 C LIG 1 -5.692 -2.762 2.911 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 39 S LIG 1 -0.422 4.205 0.066 0.00 0.00 +0.076 S ATOM 40 O LIG 1 -0.459 4.038 -1.377 0.00 0.00 -0.151 OA ATOM 41 O LIG 1 0.837 4.332 0.778 0.00 0.00 -0.151 OA BRANCH 39 42 ATOM 42 C LIG 1 -1.454 5.630 0.526 0.00 0.00 +0.114 C ATOM 43 C LIG 1 -2.663 5.852 -0.355 0.00 0.00 +0.034 C ATOM 44 C LIG 1 -1.453 6.744 -0.497 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 45 C LIG 1 -1.394 5.907 1.998 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 -2.028 8.109 3.045 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -2.373 6.916 2.543 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 9