REMARK Name = BDB011226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.441 -0.014 0.338 0.00 0.00 +0.054 A ATOM 2 N LIG 1 -0.650 -0.604 -0.305 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -1.752 0.123 0.039 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -3.215 0.050 -0.212 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.633 1.300 0.498 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.563 1.943 1.163 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.570 2.936 1.871 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.397 1.169 0.834 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.022 1.104 1.038 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.890 1.914 0.231 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.021 3.264 -0.167 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.861 4.184 -0.444 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.309 3.807 -0.361 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.452 3.024 -0.216 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -7.317 1.689 0.132 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -8.720 0.707 0.309 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -6.055 1.137 0.352 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.827 -1.227 0.336 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -4.487 -2.113 -0.534 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -5.046 -3.300 -0.053 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.950 -3.614 1.300 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -5.635 -5.078 1.889 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.301 -2.751 2.179 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.742 -1.563 1.700 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 2.317 -1.451 1.194 0.00 0.00 +0.129 A ATOM 26 C LIG 1 1.826 -0.487 0.286 0.00 0.00 +0.041 A ATOM 27 C LIG 1 2.690 0.086 -0.658 0.00 0.00 +0.026 A ATOM 28 C LIG 1 4.026 -0.311 -0.714 0.00 0.00 +0.038 A ATOM 29 C LIG 1 4.506 -1.295 0.153 0.00 0.00 +0.016 A ATOM 30 C LIG 1 3.655 -1.855 1.110 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 4.900 0.281 -1.748 0.00 0.00 +0.247 C ATOM 32 N LIG 1 6.085 0.888 -1.353 0.00 0.00 -0.293 N ATOM 33 C LIG 1 6.418 1.279 0.022 0.00 0.00 +0.136 C ATOM 34 C LIG 1 7.268 2.554 0.042 0.00 0.00 +0.179 C ATOM 35 O LIG 1 8.492 2.431 -0.693 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 8.404 1.570 -1.839 0.00 0.00 +0.179 C ATOM 37 C LIG 1 6.984 1.403 -2.385 0.00 0.00 +0.136 C ATOM 38 O LIG 1 4.537 0.203 -2.919 0.00 0.00 -0.270 OA ENDBRANCH 28 31 BRANCH 25 40 ATOM 39 C LIG 1 1.889 -2.869 3.071 0.00 0.00 +0.277 C ATOM 40 O LIG 1 1.417 -1.938 2.108 0.00 0.00 -0.494 OA ENDBRANCH 25 40 ENDBRANCH 1 26 BRANCH 2 41 ATOM 41 C LIG 1 -0.679 -1.769 -1.190 0.00 0.00 +0.081 C ATOM 42 C LIG 1 -0.480 -3.088 -0.446 0.00 0.00 +0.030 C ATOM 43 C LIG 1 0.243 -1.654 -2.403 0.00 0.00 +0.030 C ENDBRANCH 2 41 TORSDOF 6