REMARK Name = BDB016620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.482 -3.629 -1.402 0.00 0.00 +0.054 C ATOM 2 C LIG 1 0.893 -2.271 -0.842 0.00 0.00 +0.191 C ATOM 3 C LIG 1 0.056 -1.096 -1.424 0.00 0.00 +0.123 C ATOM 4 N LIG 1 -1.354 -1.180 -0.961 0.00 0.00 -0.276 NA ATOM 5 C LIG 1 -1.650 0.073 -0.204 0.00 0.00 +0.135 C ATOM 6 C LIG 1 -2.642 -0.125 0.920 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -3.712 0.760 0.759 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -4.767 0.820 1.644 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -4.731 -0.052 2.732 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -3.667 -0.953 2.912 0.00 0.00 +0.020 A ATOM 11 CL LIG 1 -6.021 -0.031 3.873 0.00 0.00 -0.083 Cl ATOM 12 N LIG 1 -3.547 1.511 -0.396 0.00 0.00 -0.283 N ATOM 13 H LIG 1 -4.195 2.202 -0.746 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 -2.609 -0.995 1.998 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -0.265 0.568 0.290 0.00 0.00 +0.082 C ATOM 16 C LIG 1 -2.377 1.167 -1.065 0.00 0.00 +0.243 C ATOM 17 O LIG 1 -2.005 1.643 -2.127 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 0.610 0.259 -0.933 0.00 0.00 +0.142 C ATOM 19 N LIG 1 2.030 0.204 -0.672 0.00 0.00 -0.227 N ATOM 20 C LIG 1 2.797 -0.922 -0.805 0.00 0.00 +0.222 A ATOM 21 C LIG 1 4.075 -0.489 -0.582 0.00 0.00 +0.063 A ATOM 22 C LIG 1 4.001 0.925 -0.306 0.00 0.00 +0.097 A ATOM 23 C LIG 1 5.158 1.668 -0.024 0.00 0.00 +0.045 A ATOM 24 C LIG 1 6.346 0.897 -0.045 0.00 0.00 +0.061 A ATOM 25 C LIG 1 6.366 -0.514 -0.329 0.00 0.00 +0.016 A ATOM 26 C LIG 1 5.217 -1.280 -0.614 0.00 0.00 +0.016 A ATOM 27 N LIG 1 2.720 1.325 -0.382 0.00 0.00 -0.168 NA ATOM 28 O LIG 1 2.291 -2.111 -1.133 0.00 0.00 -0.471 OA ENDROOT BRANCH 15 29 ATOM 29 C LIG 1 -0.224 1.978 0.859 0.00 0.00 -0.003 A ATOM 30 C LIG 1 -0.353 2.157 2.247 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -0.488 1.076 3.033 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -0.344 3.428 2.823 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -0.517 3.619 4.526 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -0.201 4.554 2.019 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -0.066 4.401 0.640 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -0.077 3.126 0.065 0.00 0.00 +0.007 A ENDBRANCH 15 29 BRANCH 24 37 ATOM 37 C LIG 1 7.656 1.540 0.234 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.737 0.981 0.243 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.551 2.856 0.488 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.475 3.140 0.652 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 24 37 BRANCH 4 41 ATOM 41 C LIG 1 -2.263 -1.559 -2.048 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -3.615 -1.974 -1.549 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.786 -3.167 -0.640 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -4.259 -3.240 -2.063 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 5