REMARK Name = BDB013031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.174 -0.107 0.272 0.00 0.00 +0.045 A ATOM 2 C LIG 1 -0.640 -0.414 -1.035 0.00 0.00 +0.173 A ATOM 3 N LIG 1 -1.996 -0.557 -1.201 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -2.175 -0.815 -2.529 0.00 0.00 +0.232 A ATOM 5 N LIG 1 -1.010 -0.855 -3.137 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -2.920 -0.431 -0.155 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.485 -0.140 1.042 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 -0.039 -0.602 -2.193 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 -1.126 0.025 1.223 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 3.952 0.509 1.238 0.00 0.00 +0.089 A ATOM 11 C LIG 1 3.186 -0.356 2.023 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.839 -0.558 1.710 0.00 0.00 +0.010 A ATOM 13 C LIG 1 1.246 0.111 0.626 0.00 0.00 -0.013 A ATOM 14 C LIG 1 2.033 0.985 -0.142 0.00 0.00 +0.010 A ATOM 15 C LIG 1 3.379 1.195 0.167 0.00 0.00 +0.027 A BRANCH 10 17 ATOM 16 O LIG 1 6.104 1.963 0.952 0.00 0.00 -0.169 OA ATOM 17 S LIG 1 5.667 0.768 1.650 0.00 0.00 -0.000 S ATOM 18 O LIG 1 5.751 0.691 3.097 0.00 0.00 -0.169 OA BRANCH 17 19 ATOM 19 C LIG 1 6.497 -0.677 0.952 0.00 0.00 +0.138 C ATOM 20 C LIG 1 6.554 -0.624 -0.582 0.00 0.00 +0.041 C ATOM 21 C LIG 1 7.925 -0.194 -1.110 0.00 0.00 +0.083 C ATOM 22 N LIG 1 8.545 0.811 -0.257 0.00 0.00 -0.316 NA ATOM 23 H LIG 1 7.913 1.619 -0.169 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 8.838 0.300 1.083 0.00 0.00 +0.083 C ATOM 25 C LIG 1 7.903 -0.823 1.540 0.00 0.00 +0.041 C ENDBRANCH 17 19 ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 6 26 ATOM 26 N LIG 1 -4.260 -0.614 -0.419 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -4.528 -1.148 -1.237 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 -5.239 -0.666 0.650 0.00 0.00 +0.140 C BRANCH 28 29 ATOM 29 C LIG 1 -6.614 -0.788 0.050 0.00 0.00 -0.024 A ATOM 30 C LIG 1 -7.255 0.296 -0.543 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -6.788 1.689 -0.744 0.00 0.00 +0.080 C ATOM 32 C LIG 1 -8.109 2.333 -1.166 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -8.984 1.310 -1.694 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 -8.501 0.154 -1.138 0.00 0.00 +0.124 A ATOM 35 C LIG 1 -9.163 -1.054 -1.177 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -8.545 -2.155 -0.583 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -7.283 -2.025 0.022 0.00 0.00 +0.005 A ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 6