REMARK Name = BDB043548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.462 0.378 -0.797 0.00 0.00 -0.288 N ATOM 2 C LIG 1 0.036 -0.682 0.162 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.378 -0.488 0.778 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.618 0.984 1.108 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.439 1.874 -0.129 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -1.624 3.343 0.314 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.014 1.690 -0.659 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.643 2.667 -1.023 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.124 -2.085 -0.444 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.949 -3.056 0.148 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.026 -4.345 -0.384 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.276 -4.676 -1.509 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.370 -6.264 -2.163 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.550 -3.729 -2.108 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.626 -2.439 -1.579 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -1.633 -1.349 2.013 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.715 -2.245 2.015 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.969 -3.045 3.129 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.301 -4.135 3.112 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.155 -2.966 4.256 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.080 -2.079 4.269 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.822 -1.273 3.157 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.823 0.217 -1.397 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 1.781 0.621 -2.864 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.300 -0.338 -3.925 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.757 0.017 -3.845 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.920 0.991 -0.644 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 4.123 -0.129 0.051 0.00 0.00 -0.024 S ATOM 29 O LIG 1 3.461 -0.837 1.134 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.719 -0.875 -1.042 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 6.455 -0.002 1.465 0.00 0.00 +0.035 C ATOM 32 C LIG 1 5.430 0.924 0.788 0.00 0.00 +0.080 C ATOM 33 C LIG 1 4.829 1.864 1.841 0.00 0.00 +0.035 C ATOM 34 C LIG 1 6.137 1.742 -0.301 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.384 1.559 -1.317 0.00 0.00 +0.092 C BRANCH 35 36 ATOM 36 C LIG 1 -3.851 1.580 -0.983 0.00 0.00 +0.130 A ATOM 37 N LIG 1 -4.413 0.429 -0.563 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 -5.731 0.471 -0.259 0.00 0.00 +0.129 A ATOM 39 C LIG 1 -6.486 1.618 -0.338 0.00 0.00 +0.095 A ATOM 40 C LIG 1 -5.828 2.734 -0.800 0.00 0.00 +0.129 A ATOM 41 N LIG 1 -4.514 2.747 -1.111 0.00 0.00 -0.239 NA BRANCH 39 42 ATOM 42 C LIG 1 -7.909 1.595 0.003 0.00 0.00 +0.340 C ATOM 43 O LIG 1 -8.618 0.633 -0.232 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 -8.345 2.711 0.623 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 -7.666 3.333 0.944 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11