REMARK Name = BDB050096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.780 1.762 -0.255 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -3.252 3.092 -0.810 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -4.463 3.705 -0.061 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -5.433 2.651 0.311 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -5.675 2.107 -0.516 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -4.761 1.746 1.287 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -4.410 2.532 2.581 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -3.608 3.740 2.324 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -2.918 4.284 3.402 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -2.875 3.751 4.510 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -2.190 5.582 3.158 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -4.030 4.541 1.172 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -3.524 1.122 0.678 0.00 0.00 +0.037 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 0.973 0.303 -1.761 0.00 0.00 +0.121 A ATOM 15 C LIG 1 0.777 0.458 -0.390 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -0.447 0.934 0.095 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.495 1.254 -0.778 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -1.284 1.111 -2.154 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -0.061 0.637 -2.638 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 2.112 -0.153 -2.366 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 3.168 -0.589 -1.506 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 4.303 -1.101 -2.389 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 5.448 -1.681 -1.568 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 5.950 -0.743 -0.623 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 6.907 0.180 -1.147 0.00 0.00 +0.198 C BRANCH 25 27 ATOM 26 C LIG 1 9.043 -0.506 0.057 0.00 0.00 +0.125 A ATOM 27 C LIG 1 8.304 -0.398 -1.136 0.00 0.00 +0.020 A ATOM 28 C LIG 1 8.871 -0.856 -2.339 0.00 0.00 +0.009 A ATOM 29 C LIG 1 10.150 -1.409 -2.358 0.00 0.00 +0.001 A ATOM 30 C LIG 1 10.877 -1.511 -1.177 0.00 0.00 +0.004 A ATOM 31 C LIG 1 10.328 -1.058 0.026 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 9.025 -0.356 2.436 0.00 0.00 +0.277 C ATOM 33 O LIG 1 8.439 -0.017 1.186 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 13 34 ATOM 34 C LIG 1 -3.164 -0.212 1.236 0.00 0.00 +0.244 C ATOM 35 N LIG 1 -3.263 -1.317 0.401 0.00 0.00 -0.300 N ATOM 36 C LIG 1 -2.851 -2.595 0.961 0.00 0.00 +0.132 C ATOM 37 O LIG 1 -2.810 -0.282 2.411 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -4.023 -1.354 -0.857 0.00 0.00 +0.112 C BRANCH 38 39 ATOM 39 C LIG 1 -5.536 -1.559 -0.680 0.00 0.00 +0.054 C BRANCH 39 40 ATOM 40 C LIG 1 -5.943 -2.959 -0.289 0.00 0.00 -0.046 A ATOM 41 C LIG 1 -6.489 -3.212 0.978 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -6.867 -4.506 1.340 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.708 -5.558 0.441 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.172 -5.317 -0.824 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.793 -4.024 -1.188 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 13 34 TORSDOF 13