REMARK Name = BDB011761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.728 0.384 -0.102 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.528 0.492 -0.931 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.745 1.557 -1.532 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.395 -0.599 -0.997 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.232 -1.918 -0.382 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.027 -2.519 0.102 0.00 0.00 +0.059 A ATOM 7 C LIG 1 0.095 -3.844 0.621 0.00 0.00 +0.045 A ATOM 8 C LIG 1 1.282 -4.557 0.725 0.00 0.00 +0.043 A ATOM 9 C LIG 1 2.454 -3.979 0.302 0.00 0.00 +0.022 A ATOM 10 CL LIG 1 1.288 -6.153 1.357 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -1.308 -1.963 0.031 0.00 0.00 -0.263 N ATOM 12 C LIG 1 -2.293 -2.323 0.982 0.00 0.00 +0.251 C ATOM 13 O LIG 1 -2.064 -2.795 2.095 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.420 -2.693 -0.240 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -1.519 -0.746 -0.732 0.00 0.00 +0.145 C ENDROOT BRANCH 12 16 ATOM 16 C LIG 1 -3.718 -2.176 0.594 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -4.600 -1.527 1.458 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -5.947 -1.401 1.106 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -6.434 -1.973 -0.073 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -5.532 -2.587 -0.949 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -4.182 -2.713 -0.611 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 -7.756 -1.746 -0.472 0.00 0.00 -0.358 N ATOM 23 H LIG 1 -8.114 -2.434 -1.129 0.00 0.00 +0.142 HD ATOM 24 H LIG 1 -8.395 -1.580 0.301 0.00 0.00 +0.142 HD ENDBRANCH 19 22 ENDBRANCH 12 16 BRANCH 1 26 ATOM 25 C LIG 1 -2.398 2.011 0.741 0.00 0.00 +0.230 C ATOM 26 N LIG 1 -1.429 1.668 -0.170 0.00 0.00 -0.301 N ATOM 27 H LIG 1 -0.993 2.384 -0.746 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -2.784 1.231 1.609 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -2.906 3.467 0.618 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -1.970 4.354 1.441 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -4.901 4.830 1.047 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -4.315 3.502 1.046 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -4.383 3.072 1.972 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 4 34 ATOM 34 C LIG 1 2.630 -0.309 -1.749 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 3.864 0.213 -0.998 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.105 0.286 -1.727 0.00 0.00 -0.010 A ATOM 37 C LIG 1 6.274 0.744 -1.065 0.00 0.00 -0.016 A ATOM 38 C LIG 1 7.504 0.816 -1.740 0.00 0.00 +0.023 A ATOM 39 C LIG 1 7.603 0.445 -3.075 0.00 0.00 +0.018 A ATOM 40 C LIG 1 6.481 0.003 -3.758 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 9.266 0.548 -3.962 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 6.206 1.137 0.272 0.00 0.00 +0.012 A ATOM 43 C LIG 1 5.003 1.089 0.971 0.00 0.00 +0.046 A ATOM 44 C LIG 1 5.252 -0.071 -3.093 0.00 0.00 +0.010 A ATOM 45 C LIG 1 3.836 0.627 0.357 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 2.637 0.597 1.018 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 2.667 0.525 2.443 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8