REMARK Name = BDB005111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.678 -1.846 -0.038 0.00 0.00 +0.130 A ATOM 2 C LIG 1 -1.914 -1.175 0.090 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -2.148 -0.499 1.302 0.00 0.00 +0.088 A ATOM 4 C LIG 1 -3.370 0.189 1.434 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -4.328 0.205 0.398 0.00 0.00 +0.060 A ATOM 6 C LIG 1 -4.098 -0.471 -0.787 0.00 0.00 +0.123 A ATOM 7 N LIG 1 -1.225 -0.522 2.289 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 -0.101 -1.214 2.075 0.00 0.00 +0.223 A ATOM 9 C LIG 1 -2.901 -1.163 -0.928 0.00 0.00 +0.059 A ATOM 10 N LIG 1 0.202 -1.881 0.966 0.00 0.00 -0.220 NA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -3.754 0.947 2.668 0.00 0.00 +0.244 C ATOM 12 O LIG 1 -4.826 1.539 2.751 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -2.885 0.968 3.717 0.00 0.00 -0.325 N ATOM 14 H LIG 1 -3.134 1.474 4.554 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -1.991 0.487 3.663 0.00 0.00 +0.145 HD ENDBRANCH 4 11 BRANCH 1 16 ATOM 16 N LIG 1 -0.377 -2.520 -1.235 0.00 0.00 -0.322 N ATOM 17 H LIG 1 -0.532 -1.870 -2.001 0.00 0.00 +0.148 HD BRANCH 16 19 ATOM 18 C LIG 1 1.190 -4.321 -0.429 0.00 0.00 +0.033 C ATOM 19 C LIG 1 0.921 -3.190 -1.425 0.00 0.00 +0.099 C BRANCH 19 20 ATOM 20 C LIG 1 2.044 -2.189 -1.662 0.00 0.00 -0.026 A ATOM 21 C LIG 1 2.899 -1.757 -0.631 0.00 0.00 +0.028 A ATOM 22 C LIG 1 3.901 -0.812 -0.864 0.00 0.00 +0.034 A ATOM 23 C LIG 1 4.061 -0.300 -2.157 0.00 0.00 +0.023 A ATOM 24 C LIG 1 3.225 -0.715 -3.194 0.00 0.00 +0.002 A ATOM 25 C LIG 1 2.220 -1.647 -2.946 0.00 0.00 +0.005 A BRANCH 22 26 ATOM 26 N LIG 1 4.767 -0.315 0.134 0.00 0.00 -0.281 N ATOM 27 H LIG 1 5.455 0.355 -0.185 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 4.814 -0.677 1.468 0.00 0.00 +0.248 C ATOM 29 O LIG 1 4.164 -1.550 2.026 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 5.805 0.083 2.281 0.00 0.00 +0.037 A ATOM 31 C LIG 1 6.514 -0.598 3.280 0.00 0.00 +0.014 A ATOM 32 C LIG 1 7.449 0.083 4.064 0.00 0.00 +0.016 A ATOM 33 C LIG 1 7.664 1.445 3.857 0.00 0.00 +0.018 A ATOM 34 BR LIG 1 8.926 2.368 4.919 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 6.949 2.136 2.877 0.00 0.00 +0.016 A ATOM 36 C LIG 1 6.014 1.457 2.090 0.00 0.00 +0.014 A ENDBRANCH 28 30 ENDBRANCH 22 26 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 6 37 ATOM 37 O LIG 1 -4.933 -0.543 -1.864 0.00 0.00 -0.487 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.152 0.207 -1.846 0.00 0.00 +0.264 C BRANCH 38 39 ATOM 39 C LIG 1 -5.938 1.664 -2.186 0.00 0.00 -0.010 A ATOM 40 C LIG 1 -5.182 2.030 -3.309 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -4.996 3.376 -3.632 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.569 4.368 -2.839 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.329 4.017 -1.724 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.517 2.671 -1.401 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 9