REMARK Name = BDB011719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.796 -2.312 0.402 0.00 0.00 +0.056 A ATOM 2 C LIG 1 0.106 -1.673 -0.449 0.00 0.00 +0.029 A ATOM 3 C LIG 1 1.110 -2.421 -1.064 0.00 0.00 +0.056 A ATOM 4 C LIG 1 1.143 -3.789 -0.841 0.00 0.00 +0.123 A ATOM 5 N LIG 1 0.281 -4.438 -0.013 0.00 0.00 -0.262 NA ATOM 6 C LIG 1 -0.655 -3.679 0.607 0.00 0.00 +0.123 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 -4.649 -1.762 -0.510 0.00 0.00 +0.177 C ATOM 8 C LIG 1 -6.037 -1.859 0.075 0.00 0.00 +0.242 C ATOM 9 O LIG 1 -6.976 -2.062 -0.708 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -6.254 -1.697 1.444 0.00 0.00 -0.264 N ATOM 11 C LIG 1 -5.294 -1.387 2.496 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -3.877 -1.501 2.452 0.00 0.00 +0.058 A ATOM 13 C LIG 1 -3.138 -1.146 3.616 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -3.724 -0.647 4.774 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -5.088 -0.493 4.812 0.00 0.00 +0.002 A ATOM 16 N LIG 1 -3.082 -2.027 1.368 0.00 0.00 -0.263 N ATOM 17 C LIG 1 -1.790 -1.505 1.136 0.00 0.00 +0.252 C ATOM 18 O LIG 1 -1.424 -0.387 1.504 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 -5.846 -0.857 3.699 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -3.756 -2.712 0.274 0.00 0.00 +0.145 C BRANCH 7 22 ATOM 21 C LIG 1 -3.139 -0.105 -1.519 0.00 0.00 +0.230 C ATOM 22 N LIG 1 -4.160 -0.390 -0.636 0.00 0.00 -0.301 N ATOM 23 H LIG 1 -4.257 0.215 0.170 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -2.643 -0.980 -2.231 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -2.586 1.344 -1.471 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -3.716 2.367 -1.521 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 -0.621 2.480 -2.375 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -1.697 1.537 -2.633 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -1.307 0.625 -2.896 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 10 30 ATOM 30 C LIG 1 -7.636 -2.023 1.850 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 -8.753 -0.978 1.804 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -8.655 0.418 1.479 0.00 0.00 -0.010 A ATOM 33 C LIG 1 -9.841 1.213 1.536 0.00 0.00 -0.016 A ATOM 34 C LIG 1 -9.819 2.583 1.229 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -8.636 3.209 0.864 0.00 0.00 +0.018 A ATOM 36 C LIG 1 -7.463 2.480 0.799 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 -8.625 5.054 0.454 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 -11.066 0.650 1.910 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -11.164 -0.695 2.223 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -7.478 1.113 1.100 0.00 0.00 +0.010 A ATOM 41 C LIG 1 -10.030 -1.497 2.146 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 -10.135 -2.825 2.496 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 -10.951 -3.546 1.567 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 1 17 BRANCH 3 44 ATOM 44 C LIG 1 2.109 -1.781 -1.949 0.00 0.00 +0.252 C ATOM 45 N LIG 1 2.643 -0.531 -1.546 0.00 0.00 -0.263 N ATOM 46 C LIG 1 3.195 0.397 -2.511 0.00 0.00 +0.058 A ATOM 47 C LIG 1 4.179 1.406 -2.256 0.00 0.00 +0.058 A ATOM 48 C LIG 1 4.495 2.264 -3.349 0.00 0.00 +0.025 A ATOM 49 C LIG 1 3.902 2.174 -4.609 0.00 0.00 +0.002 A ATOM 50 C LIG 1 2.948 1.210 -4.837 0.00 0.00 +0.002 A ATOM 51 N LIG 1 4.919 1.647 -1.012 0.00 0.00 -0.264 N ATOM 52 C LIG 1 5.108 0.771 0.061 0.00 0.00 +0.242 C ATOM 53 O LIG 1 5.744 1.084 1.080 0.00 0.00 -0.273 OA ATOM 54 C LIG 1 4.503 -0.607 -0.005 0.00 0.00 +0.177 C ATOM 55 C LIG 1 2.601 0.349 -3.801 0.00 0.00 +0.025 A ATOM 56 C LIG 1 3.012 -0.368 -0.153 0.00 0.00 +0.145 C ATOM 57 O LIG 1 2.381 -2.366 -2.994 0.00 0.00 -0.270 OA BRANCH 54 58 ATOM 58 N LIG 1 4.832 -1.329 1.228 0.00 0.00 -0.301 N ATOM 59 H LIG 1 5.386 -0.817 1.910 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 4.614 -2.679 1.347 0.00 0.00 +0.230 C ATOM 61 O LIG 1 4.035 -3.310 0.461 0.00 0.00 -0.274 OA BRANCH 60 62 ATOM 62 C LIG 1 5.052 -3.316 2.692 0.00 0.00 +0.137 C ATOM 63 C LIG 1 6.487 -2.962 3.081 0.00 0.00 +0.034 C BRANCH 62 64 ATOM 64 N LIG 1 4.789 -4.777 2.686 0.00 0.00 -0.309 NA ATOM 65 H LIG 1 3.872 -4.908 2.248 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 5.755 -5.552 1.912 0.00 0.00 +0.101 C ENDBRANCH 62 64 ENDBRANCH 60 62 ENDBRANCH 54 58 BRANCH 51 67 ATOM 67 C LIG 1 5.630 2.925 -0.840 0.00 0.00 +0.153 C BRANCH 67 68 ATOM 68 C LIG 1 7.077 3.051 -1.333 0.00 0.00 +0.020 A ATOM 69 C LIG 1 7.706 4.342 -1.230 0.00 0.00 -0.010 A ATOM 70 C LIG 1 9.038 4.506 -1.695 0.00 0.00 -0.016 A ATOM 71 C LIG 1 9.681 5.752 -1.612 0.00 0.00 +0.023 A ATOM 72 C LIG 1 9.026 6.853 -1.069 0.00 0.00 +0.018 A ATOM 73 C LIG 1 7.729 6.727 -0.598 0.00 0.00 +0.016 A ATOM 74 BR LIG 1 9.907 8.522 -0.971 0.00 0.00 -0.050 Br ATOM 75 C LIG 1 9.728 3.417 -2.232 0.00 0.00 +0.012 A ATOM 76 C LIG 1 9.128 2.165 -2.312 0.00 0.00 +0.046 A ATOM 77 C LIG 1 7.081 5.490 -0.678 0.00 0.00 +0.010 A ATOM 78 C LIG 1 7.812 1.978 -1.883 0.00 0.00 +0.125 A BRANCH 78 79 ATOM 79 O LIG 1 7.251 0.728 -1.931 0.00 0.00 -0.495 OA ATOM 80 C LIG 1 7.450 0.032 -3.161 0.00 0.00 +0.277 C ENDBRANCH 78 79 ENDBRANCH 67 68 ENDBRANCH 51 67 ENDBRANCH 3 44 TORSDOF 14