REMARK Name = BDB025559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.220 -1.417 -0.044 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -1.882 -1.373 0.297 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.958 -0.231 0.250 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.208 -0.680 1.129 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.272 -2.185 0.872 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.198 -2.581 0.735 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.848 -2.473 0.068 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.487 0.077 -1.189 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.327 1.175 -1.298 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.613 1.705 -0.478 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.839 -0.580 -2.166 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 0.871 1.636 -2.572 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 1.302 3.102 -2.397 0.00 0.00 +0.231 C ATOM 14 O LIG 1 1.376 3.655 -1.302 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 1.620 3.783 -3.538 0.00 0.00 -0.328 N ATOM 16 H LIG 1 1.808 4.772 -3.427 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 1.310 3.472 -4.449 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.012 0.753 -3.113 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 3.087 0.414 -2.103 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.047 1.355 -1.722 0.00 0.00 +0.004 A ATOM 21 C LIG 1 5.011 1.036 -0.760 0.00 0.00 +0.009 A ATOM 22 C LIG 1 5.047 -0.231 -0.156 0.00 0.00 -0.018 A ATOM 23 C LIG 1 4.088 -1.173 -0.557 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.125 -0.858 -1.520 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 6.059 -0.560 0.862 0.00 0.00 -0.018 A ATOM 26 C LIG 1 6.254 0.266 1.982 0.00 0.00 +0.008 A ATOM 27 C LIG 1 7.213 -0.045 2.950 0.00 0.00 +0.001 A ATOM 28 C LIG 1 7.995 -1.189 2.814 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.819 -2.022 1.713 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.858 -1.709 0.746 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 0.938 -2.856 1.928 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 0.460 -2.689 2.758 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -3.895 -0.131 -0.528 0.00 0.00 +0.197 C BRANCH 33 36 ATOM 34 C LIG 1 -4.741 -0.646 2.546 0.00 0.00 +0.068 C ATOM 35 C LIG 1 -4.447 0.650 1.887 0.00 0.00 +0.071 A ATOM 36 N LIG 1 -4.112 0.822 0.562 0.00 0.00 -0.236 N ATOM 37 N LIG 1 -3.904 2.131 0.290 0.00 0.00 -0.064 NA ATOM 38 N LIG 1 -4.091 2.819 1.402 0.00 0.00 -0.123 NA ATOM 39 C LIG 1 -4.419 1.938 2.401 0.00 0.00 +0.192 A BRANCH 39 40 ATOM 40 C LIG 1 -4.666 2.403 3.757 0.00 0.00 +0.359 C ATOM 41 O LIG 1 -4.907 1.677 4.711 0.00 0.00 -0.243 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.590 3.756 3.877 0.00 0.00 -0.476 OA ATOM 43 H LIG 1 -4.386 4.152 3.002 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 33 36 BRANCH 33 44 ATOM 44 C LIG 1 -5.162 -0.310 -1.410 0.00 0.00 +0.016 C ATOM 45 C LIG 1 -6.389 -0.882 -0.698 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.854 -1.127 -2.670 0.00 0.00 +0.010 C ENDBRANCH 33 44 ENDBRANCH 1 33 TORSDOF 12