REMARK Name = BDB049146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.851 1.760 1.167 0.00 0.00 +0.157 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.466 0.447 0.508 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -0.530 -0.506 1.048 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.361 -1.514 0.101 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.525 -2.587 0.273 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.258 -2.631 1.461 0.00 0.00 +0.043 A ATOM 7 C LIG 1 1.105 -1.654 2.441 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 2.361 -3.932 1.720 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.195 -1.224 -0.946 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -1.287 -1.786 -1.781 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 0.214 -0.589 2.247 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -1.898 -0.062 -0.723 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -2.881 0.453 -1.654 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -3.698 1.335 -1.425 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.758 -0.211 -2.841 0.00 0.00 -0.460 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.637 0.228 -3.888 0.00 0.00 +0.229 C ATOM 17 C LIG 1 -4.924 -0.578 -3.860 0.00 0.00 +0.048 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -1.368 2.940 0.367 0.00 0.00 +0.173 A ATOM 19 N LIG 1 -0.080 3.420 0.358 0.00 0.00 -0.223 N ATOM 20 N LIG 1 -0.001 4.497 -0.446 0.00 0.00 -0.044 NA ATOM 21 N LIG 1 -1.224 4.665 -0.929 0.00 0.00 -0.023 NA ATOM 22 N LIG 1 -2.080 3.716 -0.436 0.00 0.00 -0.111 NA BRANCH 19 23 ATOM 23 C LIG 1 1.081 3.016 1.127 0.00 0.00 +0.182 C BRANCH 23 24 ATOM 24 C LIG 1 2.008 2.041 0.435 0.00 0.00 -0.026 A ATOM 25 C LIG 1 1.757 1.471 -0.821 0.00 0.00 +0.009 A ATOM 26 C LIG 1 2.637 0.529 -1.375 0.00 0.00 +0.046 A ATOM 27 C LIG 1 3.794 0.156 -0.688 0.00 0.00 +0.121 A ATOM 28 C LIG 1 4.070 0.740 0.547 0.00 0.00 +0.046 A ATOM 29 C LIG 1 3.187 1.667 1.108 0.00 0.00 +0.009 A BRANCH 27 30 ATOM 30 O LIG 1 4.733 -0.741 -1.117 0.00 0.00 -0.487 OA BRANCH 30 31 ATOM 31 C LIG 1 4.374 -1.562 -2.232 0.00 0.00 +0.267 C BRANCH 31 32 ATOM 32 C LIG 1 5.457 -2.568 -2.541 0.00 0.00 +0.025 A ATOM 33 C LIG 1 5.181 -3.589 -3.458 0.00 0.00 +0.130 A ATOM 34 F LIG 1 3.965 -3.665 -4.019 0.00 0.00 -0.205 F ATOM 35 C LIG 1 6.144 -4.532 -3.811 0.00 0.00 +0.039 A ATOM 36 C LIG 1 7.416 -4.462 -3.247 0.00 0.00 +0.003 A ATOM 37 C LIG 1 7.714 -3.450 -2.336 0.00 0.00 +0.001 A ATOM 38 C LIG 1 6.743 -2.505 -1.988 0.00 0.00 +0.010 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 1 18 BRANCH 1 39 ATOM 39 N LIG 1 -3.308 1.741 1.363 0.00 0.00 -0.303 NA ATOM 40 H LIG 1 -3.726 1.909 0.436 0.00 0.00 +0.123 HD BRANCH 39 41 ATOM 41 C LIG 1 -3.806 2.757 2.288 0.00 0.00 +0.082 C BRANCH 41 42 ATOM 42 C LIG 1 -3.610 2.410 3.770 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 -4.459 1.233 4.275 0.00 0.00 +0.001 C BRANCH 43 45 ATOM 44 C LIG 1 -4.836 -0.897 2.945 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -3.921 -0.155 3.909 0.00 0.00 -0.003 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 15