REMARK Name = BDB011254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.692 -0.294 0.643 0.00 0.00 +0.054 A ATOM 2 N LIG 1 -0.679 -0.556 -0.282 0.00 0.00 -0.339 N ATOM 3 C LIG 1 0.507 -0.416 0.380 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.949 -0.497 0.042 0.00 0.00 +0.159 C ATOM 5 N LIG 1 2.534 -0.267 1.404 0.00 0.00 -0.254 N ATOM 6 C LIG 1 1.535 -0.020 2.386 0.00 0.00 +0.253 C ATOM 7 O LIG 1 1.638 0.218 3.577 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.283 -0.133 1.691 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.093 -0.058 1.884 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.936 -0.353 1.665 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.827 -0.833 0.690 0.00 0.00 +0.046 A ATOM 12 C LIG 1 6.202 -0.912 0.941 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 7.249 -1.511 -0.290 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.711 -0.516 2.170 0.00 0.00 +0.142 A ATOM 15 F LIG 1 8.024 -0.585 2.429 0.00 0.00 -0.204 F ATOM 16 C LIG 1 5.855 -0.042 3.152 0.00 0.00 +0.041 A ATOM 17 C LIG 1 4.480 0.038 2.900 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 2.365 0.546 -0.984 0.00 0.00 -0.021 A ATOM 19 C LIG 1 2.792 0.142 -2.261 0.00 0.00 +0.007 A ATOM 20 C LIG 1 3.164 1.085 -3.222 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.109 2.443 -2.917 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 3.563 3.603 -4.103 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.685 2.866 -1.661 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.313 1.923 -0.700 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -3.771 0.859 -0.154 0.00 0.00 +0.129 A ATOM 26 C LIG 1 -3.128 -0.278 0.361 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -3.897 -1.406 0.677 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.278 -1.417 0.434 0.00 0.00 +0.060 A ATOM 29 C LIG 1 -5.898 -0.290 -0.120 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -5.143 0.846 -0.417 0.00 0.00 +0.047 A BRANCH 25 32 ATOM 31 C LIG 1 -3.155 2.950 0.569 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -3.053 1.982 -0.475 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 -6.037 -2.646 0.768 0.00 0.00 +0.337 C ATOM 34 O LIG 1 -5.565 -3.677 1.210 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 -7.355 -2.525 0.534 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 -7.722 -3.394 0.801 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 37 ATOM 37 C LIG 1 -0.791 -0.936 -1.690 0.00 0.00 +0.081 C ATOM 38 C LIG 1 -1.153 0.236 -2.599 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -1.687 -2.150 -1.942 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7