REMARK Name = BDB036067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.470 -1.065 0.508 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -0.950 -0.218 -0.508 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.308 -0.208 -1.743 0.00 0.00 +0.029 A ATOM 4 C LIG 1 0.797 -1.038 -1.976 0.00 0.00 +0.025 A ATOM 5 C LIG 1 1.294 -1.893 -0.986 0.00 0.00 +0.033 A ATOM 6 C LIG 1 0.631 -1.893 0.257 0.00 0.00 +0.070 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.386 -2.758 -1.183 0.00 0.00 -0.329 N ATOM 8 C LIG 1 3.538 -2.463 -0.302 0.00 0.00 +0.121 C ATOM 9 C LIG 1 4.508 -3.659 -0.284 0.00 0.00 +0.082 C ATOM 10 C LIG 1 4.937 -4.021 -1.712 0.00 0.00 +0.019 C ATOM 11 C LIG 1 3.714 -4.262 -2.595 0.00 0.00 +0.020 C ATOM 12 C LIG 1 2.764 -3.065 -2.572 0.00 0.00 +0.105 C BRANCH 9 13 ATOM 13 C LIG 1 5.688 -3.371 0.554 0.00 0.00 -0.092 C ATOM 14 C LIG 1 6.646 -3.163 1.250 0.00 0.00 -0.066 C BRANCH 14 15 ATOM 15 C LIG 1 7.783 -2.931 2.083 0.00 0.00 +0.030 A ATOM 16 C LIG 1 8.655 -1.885 1.841 0.00 0.00 -0.003 A ATOM 17 C LIG 1 8.641 -0.852 0.765 0.00 0.00 +0.146 C ATOM 18 N LIG 1 9.794 -0.023 1.098 0.00 0.00 -0.282 N ATOM 19 C LIG 1 10.497 -0.522 2.186 0.00 0.00 +0.248 C ATOM 20 O LIG 1 11.526 -0.100 2.675 0.00 0.00 -0.270 OA ATOM 21 C LIG 1 9.755 -1.689 2.673 0.00 0.00 +0.043 A ATOM 22 C LIG 1 10.035 -2.503 3.755 0.00 0.00 +0.013 A ATOM 23 C LIG 1 9.158 -3.559 4.006 0.00 0.00 +0.002 A ATOM 24 C LIG 1 8.040 -3.771 3.176 0.00 0.00 +0.017 A BRANCH 18 25 ATOM 25 C LIG 1 10.342 1.011 0.222 0.00 0.00 +0.163 C ATOM 26 C LIG 1 10.701 0.446 -1.162 0.00 0.00 +0.240 C ATOM 27 O LIG 1 11.338 -0.593 -1.328 0.00 0.00 -0.273 OA ATOM 28 N LIG 1 10.214 1.133 -2.244 0.00 0.00 -0.255 N ATOM 29 H LIG 1 10.468 0.721 -3.134 0.00 0.00 +0.158 HD ATOM 30 C LIG 1 8.976 1.716 -2.267 0.00 0.00 +0.219 C ATOM 31 O LIG 1 8.333 1.791 -3.309 0.00 0.00 -0.275 OA ATOM 32 C LIG 1 8.398 2.145 -0.941 0.00 0.00 +0.098 C ATOM 33 C LIG 1 9.464 2.259 0.135 0.00 0.00 +0.041 C ENDBRANCH 18 25 ENDBRANCH 14 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 2 34 ATOM 34 N LIG 1 -2.073 0.579 -0.211 0.00 0.00 -0.281 N ATOM 35 H LIG 1 -2.490 0.427 0.708 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 -2.756 1.461 -1.020 0.00 0.00 +0.235 C ATOM 37 O LIG 1 -2.476 1.750 -2.181 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.919 2.161 -0.279 0.00 0.00 +0.149 C ATOM 39 C LIG 1 -5.152 2.322 -1.198 0.00 0.00 +0.061 C ATOM 40 C LIG 1 -6.343 1.977 -0.267 0.00 0.00 +0.037 C ATOM 41 C LIG 1 -7.614 1.529 -0.939 0.00 0.00 -0.017 A ATOM 42 C LIG 1 -8.704 2.128 -0.301 0.00 0.00 +0.032 A ATOM 43 C LIG 1 -10.004 1.834 -0.672 0.00 0.00 +0.043 A ATOM 44 C LIG 1 -10.199 0.958 -1.740 0.00 0.00 +0.043 A ATOM 45 C LIG 1 -9.111 0.369 -2.400 0.00 0.00 +0.020 A ATOM 46 CL LIG 1 -11.802 0.583 -2.246 0.00 0.00 -0.083 Cl ATOM 47 N LIG 1 -8.331 2.925 0.811 0.00 0.00 -0.343 N ATOM 48 H LIG 1 -8.909 3.761 0.874 0.00 0.00 +0.146 HD ATOM 49 C LIG 1 -7.804 0.645 -1.992 0.00 0.00 +0.007 A ATOM 50 C LIG 1 -6.899 3.173 0.563 0.00 0.00 +0.115 C ATOM 51 C LIG 1 -5.705 0.850 0.597 0.00 0.00 +0.068 C ATOM 52 N LIG 1 -4.351 1.362 0.909 0.00 0.00 -0.301 NA ATOM 53 H LIG 1 -4.407 1.982 1.720 0.00 0.00 +0.123 HD BRANCH 39 54 ATOM 54 C LIG 1 -5.229 3.608 -2.006 0.00 0.00 -0.005 A ATOM 55 C LIG 1 -5.730 3.562 -3.319 0.00 0.00 +0.145 A ATOM 56 F LIG 1 -6.122 2.383 -3.830 0.00 0.00 -0.204 F ATOM 57 C LIG 1 -5.819 4.711 -4.107 0.00 0.00 +0.076 A ATOM 58 CL LIG 1 -6.439 4.631 -5.712 0.00 0.00 -0.081 Cl ATOM 59 C LIG 1 -5.408 5.938 -3.595 0.00 0.00 +0.023 A ATOM 60 C LIG 1 -4.908 6.010 -2.297 0.00 0.00 +0.002 A ATOM 61 C LIG 1 -4.817 4.857 -1.510 0.00 0.00 +0.007 A ENDBRANCH 39 54 BRANCH 51 62 ATOM 62 C LIG 1 -6.473 0.437 1.872 0.00 0.00 +0.025 C BRANCH 62 63 ATOM 63 C LIG 1 -6.073 -0.907 2.551 0.00 0.00 -0.036 C ATOM 64 C LIG 1 -6.924 -1.060 3.830 0.00 0.00 +0.010 C ATOM 65 C LIG 1 -4.593 -0.955 2.952 0.00 0.00 +0.010 C ATOM 66 C LIG 1 -6.381 -2.098 1.624 0.00 0.00 +0.010 C ENDBRANCH 62 63 ENDBRANCH 51 62 ENDBRANCH 36 38 ENDBRANCH 2 34 BRANCH 1 68 ATOM 67 C LIG 1 -0.640 -1.778 2.780 0.00 0.00 +0.277 C ATOM 68 O LIG 1 -1.153 -1.007 1.702 0.00 0.00 -0.493 OA ENDBRANCH 1 68 TORSDOF 10