REMARK Name = BDB017412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.970 0.881 -0.585 0.00 0.00 +0.163 C ATOM 2 C LIG 1 0.829 0.457 -1.520 0.00 0.00 +0.237 C ATOM 3 O LIG 1 0.190 1.282 -2.176 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.521 -0.885 -1.519 0.00 0.00 -0.281 N ATOM 5 C LIG 1 1.476 -1.906 -1.104 0.00 0.00 +0.108 C ATOM 6 C LIG 1 1.129 -3.089 -2.026 0.00 0.00 +0.036 C ATOM 7 C LIG 1 -0.377 -2.957 -2.333 0.00 0.00 -0.006 C ATOM 8 C LIG 1 -1.209 -3.691 -1.268 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -0.703 -3.572 -3.702 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.472 -2.060 0.409 0.00 0.00 -0.020 A ATOM 11 C LIG 1 1.544 -0.940 1.279 0.00 0.00 -0.040 A ATOM 12 C LIG 1 1.532 -1.153 2.678 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.491 -2.432 3.225 0.00 0.00 +0.045 A ATOM 14 C LIG 1 1.461 -3.519 2.372 0.00 0.00 +0.117 A ATOM 15 C LIG 1 1.458 -3.343 0.992 0.00 0.00 +0.051 A ATOM 16 C LIG 1 -0.565 -1.418 -2.363 0.00 0.00 +0.168 C ATOM 17 C LIG 1 1.591 0.523 0.858 0.00 0.00 +0.067 C ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 3.281 2.985 -0.382 0.00 0.00 +0.230 C ATOM 19 N LIG 1 2.135 2.326 -0.756 0.00 0.00 -0.302 N ATOM 20 H LIG 1 1.412 2.799 -1.293 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 4.192 2.405 0.210 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 3.300 4.508 -0.681 0.00 0.00 +0.137 C ATOM 23 C LIG 1 2.933 4.838 -2.128 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 5.699 4.839 -1.169 0.00 0.00 +0.101 C ATOM 25 N LIG 1 4.592 5.104 -0.256 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 4.829 4.678 0.645 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 16 27 ATOM 27 C LIG 1 -1.965 -0.971 -1.884 0.00 0.00 +0.235 C ATOM 28 N LIG 1 -2.036 -0.671 -0.540 0.00 0.00 -0.307 N ATOM 29 H LIG 1 -1.155 -0.524 -0.066 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -2.950 -1.014 -2.617 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.229 -0.115 0.070 0.00 0.00 +0.103 C ATOM 32 C LIG 1 -3.254 -0.313 1.578 0.00 0.00 -0.024 A ATOM 33 C LIG 1 -4.186 0.442 2.319 0.00 0.00 -0.042 A ATOM 34 C LIG 1 -4.282 0.281 3.705 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -3.455 -0.627 4.363 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.545 -1.392 3.637 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.119 1.361 1.576 0.00 0.00 +0.035 C ATOM 38 C LIG 1 -4.379 2.170 0.515 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -2.452 -1.246 2.252 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -3.321 1.385 -0.270 0.00 0.00 +0.027 C ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 14 41 ATOM 41 O LIG 1 1.433 -4.797 2.847 0.00 0.00 -0.507 OA ATOM 42 H LIG 1 1.471 -4.770 3.817 0.00 0.00 +0.292 HD ENDBRANCH 14 41 TORSDOF 6