REMARK Name = BDB013619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.270 4.832 2.355 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.575 3.897 1.531 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.025 3.083 0.519 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.457 3.115 0.185 0.00 0.00 +0.145 C ATOM 5 N LIG 1 -2.052 1.803 -0.200 0.00 0.00 -0.169 NA ATOM 6 S LIG 1 -3.590 2.006 -0.903 0.00 0.00 +0.065 S ATOM 7 O LIG 1 -3.414 2.646 -2.188 0.00 0.00 -0.153 OA ATOM 8 O LIG 1 -4.417 2.619 0.121 0.00 0.00 -0.153 OA ATOM 9 C LIG 1 -4.259 0.396 -1.178 0.00 0.00 +0.147 A ATOM 10 C LIG 1 -3.502 -0.772 -1.185 0.00 0.00 +0.147 A ATOM 11 C LIG 1 -4.131 -1.982 -1.502 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -5.509 -2.042 -1.721 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -6.272 -0.882 -1.654 0.00 0.00 +0.002 A ATOM 14 O LIG 1 -2.151 -0.839 -1.037 0.00 0.00 -0.486 OA ATOM 15 C LIG 1 -1.610 -0.568 0.270 0.00 0.00 +0.189 C ATOM 16 C LIG 1 -1.824 -1.718 1.272 0.00 0.00 +0.050 C ATOM 17 C LIG 1 -1.400 -3.088 0.728 0.00 0.00 +0.030 C ATOM 18 C LIG 1 -1.125 -4.059 1.844 0.00 0.00 -0.029 C ATOM 19 C LIG 1 -0.031 -4.792 2.123 0.00 0.00 -0.008 C ATOM 20 C LIG 1 1.326 -4.955 1.481 0.00 0.00 +0.173 C ATOM 21 N LIG 1 1.641 -4.119 0.340 0.00 0.00 -0.240 N ATOM 22 C LIG 1 2.096 -2.825 0.339 0.00 0.00 +0.090 A ATOM 23 C LIG 1 2.160 -2.517 -1.014 0.00 0.00 +0.116 A ATOM 24 C LIG 1 2.512 -1.217 -1.440 0.00 0.00 -0.017 A ATOM 25 C LIG 1 2.784 -0.251 -0.429 0.00 0.00 -0.034 A ATOM 26 C LIG 1 3.117 1.209 -0.788 0.00 0.00 +0.060 C ATOM 27 C LIG 1 2.270 2.192 0.029 0.00 0.00 -0.039 A ATOM 28 C LIG 1 2.786 2.984 1.059 0.00 0.00 +0.004 A ATOM 29 C LIG 1 2.754 -0.630 0.933 0.00 0.00 +0.007 A ATOM 30 C LIG 1 2.553 -0.875 -2.903 0.00 0.00 +0.046 C ATOM 31 N LIG 1 1.824 -3.627 -1.748 0.00 0.00 -0.129 NA ATOM 32 C LIG 1 2.401 -1.915 1.348 0.00 0.00 +0.030 A ATOM 33 N LIG 1 1.525 -4.609 -0.909 0.00 0.00 -0.064 NA ATOM 34 C LIG 1 -5.648 0.336 -1.391 0.00 0.00 +0.032 A ATOM 35 C LIG 1 -2.030 0.784 0.880 0.00 0.00 +0.154 C ATOM 36 C LIG 1 0.889 2.269 -0.238 0.00 0.00 +0.009 A ATOM 37 C LIG 1 1.950 3.829 1.793 0.00 0.00 +0.004 A ENDROOT BRANCH 26 38 ATOM 38 C LIG 1 4.642 1.393 -0.734 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 5.074 2.701 -1.328 0.00 0.00 +0.306 C ATOM 40 O LIG 1 5.661 3.594 -0.740 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 4.790 2.809 -2.639 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 5.128 3.696 -2.887 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 26 38 TORSDOF 3