REMARK Name = BDB045394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.827 -0.017 0.477 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -2.608 1.129 1.173 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.401 1.175 2.706 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -2.436 -0.130 3.374 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -2.241 -0.012 4.367 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.483 -1.059 2.782 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -1.822 -1.306 1.318 0.00 0.00 +0.026 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 2.163 0.881 -1.035 0.00 0.00 +0.121 A ATOM 9 C LIG 1 1.747 1.426 0.177 0.00 0.00 +0.046 A ATOM 10 C LIG 1 0.466 1.153 0.679 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.428 0.335 -0.021 0.00 0.00 -0.042 A ATOM 12 C LIG 1 0.007 -0.214 -1.239 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.284 0.059 -1.738 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 3.377 1.055 -1.634 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 4.354 1.884 -1.002 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 5.161 1.113 0.043 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 5.933 -0.055 -0.563 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 6.940 0.461 -1.437 0.00 0.00 -0.374 OA BRANCH 18 19 ATOM 19 C LIG 1 7.680 -0.583 -2.081 0.00 0.00 +0.215 C BRANCH 19 23 ATOM 20 C LIG 1 10.575 -2.363 0.484 0.00 0.00 +0.020 A ATOM 21 C LIG 1 9.562 -3.083 -0.126 0.00 0.00 +0.111 A ATOM 22 N LIG 1 8.635 -2.536 -0.943 0.00 0.00 -0.258 NA ATOM 23 C LIG 1 8.716 -1.200 -1.169 0.00 0.00 +0.067 A ATOM 24 C LIG 1 9.704 -0.404 -0.593 0.00 0.00 +0.025 A ATOM 25 C LIG 1 10.644 -0.997 0.245 0.00 0.00 +0.003 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -4.022 0.957 0.942 0.00 0.00 -0.370 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.473 1.567 -0.267 0.00 0.00 +0.195 C BRANCH 27 28 ATOM 28 C LIG 1 -5.897 1.164 -0.563 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -6.395 -0.092 -0.183 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -7.705 -0.488 -0.502 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -8.537 0.393 -1.229 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -9.844 -0.006 -1.552 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -10.325 -1.258 -1.163 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -9.508 -2.124 -0.445 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -8.036 1.645 -1.614 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -8.206 -1.742 -0.115 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -6.730 2.024 -1.289 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 11