REMARK Name = BDB065416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.103 -0.590 -0.600 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -0.017 0.114 -1.105 0.00 0.00 -0.298 N ATOM 3 C LIG 1 1.063 -0.641 -1.740 0.00 0.00 +0.126 C ATOM 4 C LIG 1 2.225 -0.851 -0.756 0.00 0.00 +0.127 C ATOM 5 N LIG 1 2.652 0.417 -0.130 0.00 0.00 -0.294 N ATOM 6 C LIG 1 3.950 0.701 0.287 0.00 0.00 +0.249 C ATOM 7 O LIG 1 4.274 1.758 0.826 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.571 1.272 0.385 0.00 0.00 +0.127 C ATOM 9 C LIG 1 0.417 1.429 -0.619 0.00 0.00 +0.126 C ATOM 10 O LIG 1 -1.226 -1.803 -0.765 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.029 -0.266 0.029 0.00 0.00 +0.072 A ATOM 12 C LIG 1 5.045 -1.508 0.653 0.00 0.00 +0.135 A ATOM 13 F LIG 1 4.054 -1.879 1.476 0.00 0.00 -0.205 F ATOM 14 C LIG 1 6.093 -2.393 0.424 0.00 0.00 +0.039 A ATOM 15 C LIG 1 7.148 -2.020 -0.413 0.00 0.00 +0.007 A ATOM 16 C LIG 1 7.170 -0.750 -1.014 0.00 0.00 -0.041 A ATOM 17 C LIG 1 6.093 0.122 -0.795 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 8.317 -0.333 -1.909 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 9.688 -0.553 -1.282 0.00 0.00 +0.074 A ATOM 20 C LIG 1 10.196 0.385 -0.248 0.00 0.00 +0.011 A ATOM 21 C LIG 1 11.452 0.115 0.292 0.00 0.00 +0.050 A ATOM 22 C LIG 1 12.003 0.948 1.274 0.00 0.00 +0.014 A ATOM 23 C LIG 1 11.289 2.059 1.718 0.00 0.00 +0.001 A ATOM 24 C LIG 1 10.033 2.336 1.183 0.00 0.00 +0.001 A ATOM 25 C LIG 1 12.201 -1.060 -0.182 0.00 0.00 +0.272 A ATOM 26 O LIG 1 13.310 -1.335 0.262 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 11.585 -1.821 -1.145 0.00 0.00 -0.242 N ATOM 28 H LIG 1 12.089 -2.634 -1.486 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 9.485 1.504 0.201 0.00 0.00 +0.010 A ATOM 30 N LIG 1 10.361 -1.590 -1.690 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 1 31 ATOM 31 C LIG 1 -2.144 0.217 0.161 0.00 0.00 +0.099 C BRANCH 31 32 ATOM 32 C LIG 1 -3.395 -0.581 0.522 0.00 0.00 +0.053 C BRANCH 32 33 ATOM 33 C LIG 1 -4.251 -0.914 -0.698 0.00 0.00 +0.263 C BRANCH 33 34 ATOM 34 O LIG 1 -5.477 -1.524 -0.284 0.00 0.00 -0.393 OA BRANCH 34 40 ATOM 35 O LIG 1 -11.210 1.229 1.518 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 -10.164 1.813 1.293 0.00 0.00 +0.251 C ATOM 37 C LIG 1 -8.817 1.214 0.939 0.00 0.00 +0.069 C ATOM 38 C LIG 1 -8.746 -0.126 0.839 0.00 0.00 +0.074 C ATOM 39 C LIG 1 -7.548 -0.979 0.405 0.00 0.00 +0.133 C ATOM 40 N LIG 1 -6.382 -0.525 0.084 0.00 0.00 -0.083 NA ATOM 41 C LIG 1 -8.050 -2.383 0.418 0.00 0.00 +0.027 A ATOM 42 C LIG 1 -9.396 -2.317 0.802 0.00 0.00 +0.041 A ATOM 43 C LIG 1 -10.156 -3.463 0.933 0.00 0.00 +0.024 A ATOM 44 C LIG 1 -9.559 -4.692 0.643 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -8.214 -4.758 0.243 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -7.446 -3.595 0.130 0.00 0.00 +0.012 A ATOM 47 N LIG 1 -9.777 -1.018 1.088 0.00 0.00 -0.312 N ATOM 48 H LIG 1 -10.726 -0.692 1.239 0.00 0.00 +0.152 HD ATOM 49 C LIG 1 -7.894 2.352 0.768 0.00 0.00 +0.011 A ATOM 50 C LIG 1 -8.662 3.507 0.988 0.00 0.00 +0.042 A ATOM 51 C LIG 1 -8.151 4.791 0.922 0.00 0.00 +0.025 A ATOM 52 C LIG 1 -6.795 4.928 0.630 0.00 0.00 +0.017 A ATOM 53 C LIG 1 -6.004 3.789 0.424 0.00 0.00 +0.019 A ATOM 54 BR LIG 1 -4.159 3.999 0.049 0.00 0.00 -0.050 Br ATOM 55 C LIG 1 -6.546 2.498 0.495 0.00 0.00 +0.025 A ATOM 56 N LIG 1 -9.976 3.180 1.290 0.00 0.00 -0.281 N ATOM 57 H LIG 1 -10.718 3.832 1.493 0.00 0.00 +0.155 HD ENDBRANCH 34 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 8