REMARK Name = BDB011695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.214 -1.513 -1.171 0.00 0.00 +0.037 A ATOM 2 C LIG 1 2.054 -2.018 -1.776 0.00 0.00 +0.014 A ATOM 3 C LIG 1 0.816 -1.921 -1.131 0.00 0.00 +0.014 A ATOM 4 C LIG 1 0.730 -1.322 0.132 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.901 -0.855 0.750 0.00 0.00 +0.014 A ATOM 6 C LIG 1 3.139 -0.957 0.107 0.00 0.00 +0.014 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 7.837 0.033 -2.569 0.00 0.00 +0.177 C ATOM 8 C LIG 1 8.254 0.462 -1.165 0.00 0.00 +0.242 C ATOM 9 O LIG 1 9.380 0.164 -0.751 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 7.339 1.197 -0.417 0.00 0.00 -0.264 N ATOM 11 C LIG 1 6.079 1.620 -0.962 0.00 0.00 +0.058 A ATOM 12 C LIG 1 5.206 0.748 -1.669 0.00 0.00 +0.058 A ATOM 13 C LIG 1 4.009 1.270 -2.201 0.00 0.00 +0.025 A ATOM 14 C LIG 1 3.644 2.602 -2.017 0.00 0.00 +0.002 A ATOM 15 C LIG 1 4.482 3.448 -1.306 0.00 0.00 +0.002 A ATOM 16 N LIG 1 5.483 -0.646 -1.855 0.00 0.00 -0.263 N ATOM 17 C LIG 1 4.508 -1.665 -1.887 0.00 0.00 +0.251 C ATOM 18 O LIG 1 4.695 -2.745 -2.451 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 5.688 2.965 -0.795 0.00 0.00 +0.025 A ATOM 20 C LIG 1 6.773 -1.039 -2.418 0.00 0.00 +0.145 C BRANCH 7 22 ATOM 21 C LIG 1 9.711 0.244 -4.180 0.00 0.00 +0.230 C ATOM 22 N LIG 1 9.030 -0.506 -3.243 0.00 0.00 -0.301 N ATOM 23 H LIG 1 9.607 -1.102 -2.653 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 9.258 1.276 -4.673 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 11.103 -0.319 -4.547 0.00 0.00 +0.137 C ATOM 26 C LIG 1 12.133 0.255 -3.576 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 10.781 -0.740 -6.916 0.00 0.00 +0.101 C ATOM 28 N LIG 1 11.477 0.071 -5.922 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 11.186 1.047 -6.047 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 10 30 ATOM 30 C LIG 1 7.802 1.737 0.876 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 7.795 0.716 2.012 0.00 0.00 +0.020 A ATOM 32 C LIG 1 8.997 0.127 2.530 0.00 0.00 -0.010 A ATOM 33 C LIG 1 8.892 -0.833 3.573 0.00 0.00 -0.016 A ATOM 34 C LIG 1 10.040 -1.438 4.115 0.00 0.00 +0.023 A ATOM 35 C LIG 1 11.308 -1.099 3.652 0.00 0.00 +0.018 A ATOM 36 C LIG 1 11.449 -0.162 2.643 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 12.840 -1.913 4.403 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 7.637 -1.186 4.076 0.00 0.00 +0.012 A ATOM 39 C LIG 1 6.477 -0.586 3.597 0.00 0.00 +0.046 A ATOM 40 C LIG 1 10.310 0.438 2.092 0.00 0.00 +0.010 A ATOM 41 C LIG 1 6.550 0.378 2.594 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 5.439 1.022 2.111 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 4.403 1.261 3.062 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 1 17 BRANCH 4 44 ATOM 44 C LIG 1 -0.556 -1.200 0.884 0.00 0.00 +0.244 C ATOM 45 N LIG 1 -1.728 -1.350 0.165 0.00 0.00 -0.307 N ATOM 46 H LIG 1 -1.697 -1.286 -0.844 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -0.543 -0.951 2.086 0.00 0.00 -0.270 OA BRANCH 45 48 ATOM 48 C LIG 1 -3.014 -1.202 0.824 0.00 0.00 +0.093 C ATOM 49 C LIG 1 -4.200 -1.767 0.034 0.00 0.00 +0.131 C ATOM 50 N LIG 1 -5.345 -1.014 0.519 0.00 0.00 -0.287 N ATOM 51 C LIG 1 -6.622 -1.502 0.694 0.00 0.00 +0.237 C ATOM 52 O LIG 1 -7.390 -0.992 1.520 0.00 0.00 -0.274 OA ATOM 53 C LIG 1 -4.922 0.180 1.249 0.00 0.00 +0.164 C ATOM 54 C LIG 1 -3.409 0.258 1.038 0.00 0.00 +0.055 C BRANCH 53 55 ATOM 55 C LIG 1 -5.584 1.448 0.680 0.00 0.00 +0.234 C ATOM 56 N LIG 1 -5.636 2.499 1.572 0.00 0.00 -0.307 N ATOM 57 H LIG 1 -5.140 2.431 2.449 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 -5.970 1.537 -0.484 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 -6.162 3.801 1.190 0.00 0.00 +0.103 C ATOM 60 C LIG 1 -6.761 4.558 2.364 0.00 0.00 -0.024 A ATOM 61 C LIG 1 -6.997 5.939 2.200 0.00 0.00 -0.042 A ATOM 62 C LIG 1 -7.579 6.683 3.233 0.00 0.00 +0.004 A ATOM 63 C LIG 1 -7.933 6.061 4.429 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -7.731 4.692 4.588 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -6.704 6.568 0.862 0.00 0.00 +0.035 C ATOM 66 C LIG 1 -5.364 6.106 0.297 0.00 0.00 +0.007 C ATOM 67 C LIG 1 -7.159 3.941 3.560 0.00 0.00 +0.006 A ATOM 68 C LIG 1 -5.036 4.628 0.544 0.00 0.00 +0.027 C ENDBRANCH 56 59 ENDBRANCH 53 55 BRANCH 51 69 ATOM 69 C LIG 1 -7.101 -2.657 -0.216 0.00 0.00 +0.162 C BRANCH 69 70 ATOM 70 C LIG 1 -7.806 -2.163 -1.503 0.00 0.00 +0.018 C ATOM 71 C LIG 1 -8.939 -1.148 -1.255 0.00 0.00 +0.006 C ATOM 72 C LIG 1 -9.621 -0.735 -2.559 0.00 0.00 +0.000 C ATOM 73 C LIG 1 -8.616 -0.193 -3.570 0.00 0.00 +0.000 C ATOM 74 C LIG 1 -7.484 -1.183 -3.820 0.00 0.00 +0.000 C ATOM 75 C LIG 1 -6.801 -1.598 -2.519 0.00 0.00 +0.006 C ENDBRANCH 69 70 BRANCH 69 76 ATOM 76 N LIG 1 -8.016 -3.469 0.593 0.00 0.00 -0.302 N ATOM 77 H LIG 1 -8.802 -2.962 0.983 0.00 0.00 +0.150 HD ATOM 78 C LIG 1 -7.520 -4.503 1.363 0.00 0.00 +0.230 C ATOM 79 O LIG 1 -6.358 -4.903 1.274 0.00 0.00 -0.274 OA BRANCH 78 80 ATOM 80 C LIG 1 -8.546 -5.105 2.351 0.00 0.00 +0.137 C ATOM 81 C LIG 1 -8.555 -4.269 3.629 0.00 0.00 +0.034 C BRANCH 80 82 ATOM 82 N LIG 1 -8.190 -6.501 2.687 0.00 0.00 -0.309 NA ATOM 83 H LIG 1 -7.176 -6.526 2.839 0.00 0.00 +0.122 HD ATOM 84 C LIG 1 -8.511 -7.412 1.594 0.00 0.00 +0.101 C ENDBRANCH 80 82 ENDBRANCH 78 80 ENDBRANCH 69 76 ENDBRANCH 51 69 ENDBRANCH 45 48 ENDBRANCH 4 44 TORSDOF 16