REMARK Name = BDB013469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.536 0.831 2.962 0.00 0.00 +0.044 C ATOM 2 C LIG 1 2.228 0.799 2.221 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.967 -0.130 1.196 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.707 -0.117 0.558 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.284 0.818 0.889 0.00 0.00 -0.039 A ATOM 6 C LIG 1 0.003 1.740 1.906 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.237 1.730 2.561 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.976 -1.174 0.749 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 3.191 -1.181 -0.718 0.00 0.00 -0.171 NA ATOM 10 S LIG 1 3.716 -2.655 -1.380 0.00 0.00 +0.063 S ATOM 11 O LIG 1 2.852 -3.681 -0.825 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 3.842 -2.520 -2.815 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 5.333 -2.885 -0.677 0.00 0.00 +0.126 A ATOM 14 C LIG 1 6.361 -1.957 -0.915 0.00 0.00 +0.056 A ATOM 15 C LIG 1 7.622 -2.258 -0.365 0.00 0.00 +0.025 A ATOM 16 C LIG 1 7.845 -3.415 0.391 0.00 0.00 +0.002 A ATOM 17 C LIG 1 6.809 -4.311 0.617 0.00 0.00 +0.002 A ATOM 18 N LIG 1 6.149 -0.781 -1.642 0.00 0.00 -0.330 N ATOM 19 C LIG 1 7.261 -0.240 -2.421 0.00 0.00 +0.129 C ATOM 20 C LIG 1 5.305 0.214 -0.958 0.00 0.00 +0.122 C ATOM 21 C LIG 1 5.552 -4.050 0.081 0.00 0.00 +0.030 A ATOM 22 C LIG 1 3.815 0.046 -1.284 0.00 0.00 +0.128 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -1.653 0.867 0.206 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -1.924 2.195 -0.529 0.00 0.00 -0.034 A ATOM 25 C LIG 1 -1.079 2.739 -1.539 0.00 0.00 -0.017 A ATOM 26 C LIG 1 0.212 2.105 -1.972 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -1.470 3.973 -2.114 0.00 0.00 +0.116 A ATOM 28 N LIG 1 -0.845 4.734 -3.073 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -1.583 5.812 -3.297 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -2.661 5.733 -2.498 0.00 0.00 -0.247 N ATOM 31 C LIG 1 -3.642 6.784 -2.539 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -2.642 4.606 -1.722 0.00 0.00 +0.089 A ATOM 33 C LIG 1 -3.494 4.090 -0.750 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -3.108 2.881 -0.166 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -2.009 -0.351 -0.667 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -3.466 -0.387 -1.052 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -3.870 -0.419 -2.206 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.254 -0.443 0.056 0.00 0.00 -0.465 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.669 -0.532 -0.179 0.00 0.00 +0.233 C BRANCH 39 40 ATOM 40 C LIG 1 -6.104 -1.981 -0.388 0.00 0.00 +0.056 C BRANCH 40 41 ATOM 41 C LIG 1 -5.810 -2.886 0.816 0.00 0.00 +0.087 C BRANCH 41 42 ATOM 42 N LIG 1 -6.486 -2.469 2.057 0.00 0.00 -0.308 NA ATOM 43 C LIG 1 -5.915 -3.185 3.202 0.00 0.00 +0.104 C ATOM 44 C LIG 1 -7.930 -2.708 1.999 0.00 0.00 +0.104 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 11