REMARK Name = BDB031369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.880 -1.818 -0.738 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 0.152 -2.804 -1.131 0.00 0.00 +0.103 C ATOM 3 C LIG 1 1.576 -2.200 -1.193 0.00 0.00 +0.120 C ATOM 4 N LIG 1 1.929 -1.566 0.101 0.00 0.00 -0.324 N ATOM 5 C LIG 1 0.914 -0.571 0.517 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -0.490 -1.218 0.562 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.286 -1.200 0.207 0.00 0.00 +0.085 A ATOM 8 C LIG 1 3.785 0.101 0.432 0.00 0.00 +0.235 A ATOM 9 F LIG 1 2.931 1.133 0.522 0.00 0.00 -0.182 F ATOM 10 N LIG 1 5.092 0.438 0.549 0.00 0.00 -0.213 NA ATOM 11 C LIG 1 5.981 -0.582 0.451 0.00 0.00 +0.129 A ATOM 12 C LIG 1 5.620 -1.904 0.248 0.00 0.00 +0.035 A ATOM 13 C LIG 1 4.264 -2.205 0.132 0.00 0.00 +0.030 A BRANCH 11 14 ATOM 14 C LIG 1 7.426 -0.213 0.582 0.00 0.00 +0.263 C ATOM 15 N LIG 1 7.645 1.135 0.788 0.00 0.00 -0.307 N ATOM 16 H LIG 1 6.816 1.724 0.835 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 8.309 -1.061 0.508 0.00 0.00 -0.269 OA BRANCH 15 18 ATOM 18 C LIG 1 8.941 1.706 0.927 0.00 0.00 +0.073 C ATOM 19 C LIG 1 9.121 3.198 0.977 0.00 0.00 +0.024 C ATOM 20 C LIG 1 9.583 2.427 -0.225 0.00 0.00 +0.024 C ENDBRANCH 15 18 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 C LIG 1 -2.198 -2.471 -0.653 0.00 0.00 +0.122 C BRANCH 21 32 ATOM 22 C LIG 1 -8.569 3.936 -1.128 0.00 0.00 +0.067 C ATOM 23 C LIG 1 -7.950 2.751 -0.487 0.00 0.00 +0.061 A ATOM 24 N LIG 1 -6.841 2.206 -1.005 0.00 0.00 -0.171 NA ATOM 25 N LIG 1 -6.567 1.172 -0.182 0.00 0.00 -0.225 N ATOM 26 C LIG 1 -7.469 1.046 0.839 0.00 0.00 +0.132 A ATOM 27 C LIG 1 -7.352 0.007 1.820 0.00 0.00 +0.275 A ATOM 28 N LIG 1 -6.274 -0.836 1.649 0.00 0.00 -0.317 N ATOM 29 H LIG 1 -6.167 -1.580 2.328 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 -5.342 -0.711 0.602 0.00 0.00 +0.104 A ATOM 31 C LIG 1 -4.276 -1.603 0.495 0.00 0.00 +0.153 A ATOM 32 C LIG 1 -3.339 -1.486 -0.539 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -3.498 -0.455 -1.485 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -4.562 0.447 -1.391 0.00 0.00 +0.030 A ATOM 35 F LIG 1 -4.153 -2.584 1.403 0.00 0.00 -0.203 F ATOM 36 O LIG 1 -8.131 -0.153 2.754 0.00 0.00 -0.266 OA ATOM 37 C LIG 1 -5.474 0.308 -0.345 0.00 0.00 +0.092 A ATOM 38 C LIG 1 -8.384 2.060 0.669 0.00 0.00 +0.058 A ENDBRANCH 21 32 ENDBRANCH 1 21 TORSDOF 5