REMARK Name = BDB007131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.022 -3.376 1.737 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.605 -2.542 0.649 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.902 -1.981 -0.463 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.825 -1.275 -1.238 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.446 -0.609 -2.417 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.105 -0.661 -2.807 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.841 -1.348 -2.045 0.00 0.00 +0.037 A ATOM 8 N LIG 1 3.055 -1.395 -0.612 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -0.448 -2.023 -0.879 0.00 0.00 +0.023 A ATOM 10 C LIG 1 2.936 -2.172 0.526 0.00 0.00 +0.020 A ATOM 11 C LIG 1 4.091 -2.492 1.415 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.253 -1.362 -2.518 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -3.220 -1.510 -1.547 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -2.960 -1.385 -0.578 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.507 -1.210 -3.708 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.638 -1.443 -1.864 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -5.119 -2.715 -2.569 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -5.423 -1.156 -0.594 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -5.974 0.122 -0.390 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -6.690 0.456 0.779 0.00 0.00 -0.042 A ATOM 21 C LIG 1 -6.830 -0.543 1.754 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.278 -1.815 1.573 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -5.576 -2.118 0.410 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 -7.275 1.870 0.949 0.00 0.00 -0.013 C ATOM 25 C LIG 1 -8.045 2.073 2.273 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -6.134 2.909 0.920 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -8.262 2.167 -0.201 0.00 0.00 +0.015 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 4.304 -0.823 -1.119 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 4.753 0.392 -0.340 0.00 0.00 -0.024 A ATOM 30 C LIG 1 6.073 0.465 0.132 0.00 0.00 +0.052 A ATOM 31 C LIG 1 6.523 1.592 0.824 0.00 0.00 +0.140 A ATOM 32 C LIG 1 5.644 2.645 1.095 0.00 0.00 +0.083 A ATOM 33 CL LIG 1 6.130 4.020 2.017 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 4.335 2.591 0.619 0.00 0.00 +0.024 A ATOM 35 C LIG 1 3.895 1.477 -0.104 0.00 0.00 +0.007 A BRANCH 31 36 ATOM 36 O LIG 1 7.814 1.573 1.287 0.00 0.00 -0.476 OA BRANCH 36 37 ATOM 37 C LIG 1 8.699 2.327 0.446 0.00 0.00 +0.278 C ATOM 38 C LIG 1 9.792 2.888 1.349 0.00 0.00 +0.064 C BRANCH 37 39 ATOM 39 C LIG 1 9.337 1.460 -0.642 0.00 0.00 +0.346 C ATOM 40 O LIG 1 9.187 0.263 -0.828 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 10.125 2.171 -1.480 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 10.456 1.502 -2.117 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 10