REMARK Name = BDB007172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.231 -0.211 1.699 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -3.124 0.391 2.956 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -1.886 0.908 3.341 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.761 0.795 2.501 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.547 1.382 2.932 0.00 0.00 +0.132 C ATOM 6 C LIG 1 1.785 0.807 2.274 0.00 0.00 +0.225 C ATOM 7 N LIG 1 1.639 0.128 1.062 0.00 0.00 -0.260 N ATOM 8 C LIG 1 0.340 0.087 0.331 0.00 0.00 +0.142 C ATOM 9 O LIG 1 2.862 0.971 2.858 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -0.868 0.176 1.254 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -2.113 -0.341 0.870 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 0.278 1.141 -0.799 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -0.083 0.820 -2.135 0.00 0.00 -0.016 A ATOM 14 C LIG 1 -0.110 1.840 -3.110 0.00 0.00 +0.026 A ATOM 15 C LIG 1 0.195 3.157 -2.782 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.145 4.377 -3.992 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.541 3.486 -1.481 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.582 2.490 -0.503 0.00 0.00 +0.007 A BRANCH 13 19 ATOM 19 C LIG 1 -0.408 -0.579 -2.601 0.00 0.00 +0.191 C BRANCH 19 20 ATOM 20 O LIG 1 0.764 -1.367 -2.708 0.00 0.00 -0.390 OA ATOM 21 H LIG 1 1.525 -0.768 -2.819 0.00 0.00 +0.210 HD ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 8 12 BRANCH 7 22 ATOM 22 C LIG 1 2.801 -0.351 0.357 0.00 0.00 +0.037 A ATOM 23 C LIG 1 4.001 0.361 0.355 0.00 0.00 +0.025 A ATOM 24 C LIG 1 5.116 -0.086 -0.376 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.100 -1.272 -1.124 0.00 0.00 +0.029 A ATOM 26 C LIG 1 3.888 -1.978 -1.103 0.00 0.00 +0.025 A ATOM 27 C LIG 1 2.768 -1.535 -0.377 0.00 0.00 +0.025 A BRANCH 25 28 ATOM 28 N LIG 1 6.202 -1.697 -1.876 0.00 0.00 -0.336 N ATOM 29 C LIG 1 6.224 -3.065 -2.389 0.00 0.00 +0.129 C ATOM 30 C LIG 1 7.513 -1.114 -1.590 0.00 0.00 +0.129 C ENDBRANCH 25 28 ENDBRANCH 7 22 BRANCH 2 31 ATOM 31 O LIG 1 -4.268 0.443 3.706 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 -4.147 0.886 5.050 0.00 0.00 +0.277 C ENDBRANCH 2 31 BRANCH 1 33 ATOM 33 O LIG 1 -4.426 -0.760 1.307 0.00 0.00 -0.485 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.055 -0.021 0.247 0.00 0.00 +0.170 C ATOM 35 C LIG 1 -6.027 0.992 0.849 0.00 0.00 +0.052 C BRANCH 34 37 ATOM 36 C LIG 1 -4.889 -2.020 -1.318 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -5.816 -1.018 -0.640 0.00 0.00 +0.041 C ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 9