REMARK Name = BDB031960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.937 -2.585 -1.411 0.00 0.00 +0.164 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.050 -2.753 -0.385 0.00 0.00 +0.069 C BRANCH 2 3 ATOM 3 C LIG 1 -3.204 -3.580 -0.946 0.00 0.00 +0.231 C BRANCH 3 4 ATOM 4 O LIG 1 -4.231 -3.745 0.032 0.00 0.00 -0.492 OA BRANCH 4 8 ATOM 5 C LIG 1 -7.037 -0.775 0.894 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -6.824 -1.871 1.735 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -5.877 -2.841 1.399 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -5.125 -2.731 0.227 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -5.350 -1.651 -0.626 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -6.306 -0.683 -0.298 0.00 0.00 +0.012 A BRANCH 5 12 ATOM 11 C LIG 1 -7.654 1.523 1.604 0.00 0.00 -0.029 C ATOM 12 C LIG 1 -8.040 0.263 1.258 0.00 0.00 -0.007 C BRANCH 12 13 ATOM 13 C LIG 1 -9.486 -0.076 1.231 0.00 0.00 -0.016 A ATOM 14 C LIG 1 -10.161 -0.110 -0.002 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -11.528 -0.434 -0.019 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -12.176 -0.720 1.177 0.00 0.00 +0.066 A ATOM 17 N LIG 1 -13.473 -0.992 0.828 0.00 0.00 -0.277 N ATOM 18 H LIG 1 -14.239 -1.245 1.442 0.00 0.00 +0.189 HD ATOM 19 N LIG 1 -13.719 -0.902 -0.492 0.00 0.00 -0.181 NA ATOM 20 C LIG 1 -11.531 -0.702 2.417 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -12.532 -0.565 -1.004 0.00 0.00 +0.142 A ATOM 22 C LIG 1 -10.169 -0.374 2.419 0.00 0.00 +0.010 A ENDBRANCH 12 13 BRANCH 11 23 ATOM 23 C LIG 1 -6.221 1.914 1.646 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -5.667 2.730 0.651 0.00 0.00 +0.132 A ATOM 25 F LIG 1 -6.430 3.179 -0.357 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -4.319 3.076 0.663 0.00 0.00 +0.059 A ATOM 27 C LIG 1 -3.506 2.598 1.684 0.00 0.00 +0.044 A ATOM 28 CL LIG 1 -1.834 3.002 1.699 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 -4.032 1.789 2.691 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -5.388 1.449 2.674 0.00 0.00 +0.012 A ENDBRANCH 11 23 BRANCH 11 32 ATOM 31 C LIG 1 -8.665 2.990 3.407 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -8.600 2.675 1.917 0.00 0.00 +0.033 C ENDBRANCH 11 32 ENDBRANCH 5 12 ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 O LIG 1 0.250 -2.054 -0.827 0.00 0.00 -0.370 OA BRANCH 33 34 ATOM 34 C LIG 1 0.187 -0.661 -0.552 0.00 0.00 +0.255 C BRANCH 34 35 ATOM 35 C LIG 1 1.512 -0.098 -0.013 0.00 0.00 +0.241 C ATOM 36 N LIG 1 2.673 -0.348 -0.732 0.00 0.00 -0.297 N ATOM 37 C LIG 1 2.725 -1.102 -1.991 0.00 0.00 +0.127 C ATOM 38 C LIG 1 3.977 -0.788 -2.819 0.00 0.00 +0.127 C ATOM 39 N LIG 1 5.219 -0.956 -2.061 0.00 0.00 -0.294 N ATOM 40 C LIG 1 6.400 -1.128 -2.775 0.00 0.00 +0.249 C ATOM 41 O LIG 1 6.460 -1.036 -3.999 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 5.129 -0.782 -0.604 0.00 0.00 +0.127 C ATOM 43 C LIG 1 3.952 0.113 -0.188 0.00 0.00 +0.127 C ATOM 44 O LIG 1 1.520 0.593 1.010 0.00 0.00 -0.273 OA BRANCH 40 45 ATOM 45 C LIG 1 7.659 -1.380 -2.051 0.00 0.00 +0.072 A ATOM 46 C LIG 1 7.798 -2.463 -1.189 0.00 0.00 +0.135 A ATOM 47 F LIG 1 6.785 -3.315 -0.980 0.00 0.00 -0.205 F ATOM 48 C LIG 1 9.004 -2.688 -0.533 0.00 0.00 +0.039 A ATOM 49 C LIG 1 10.084 -1.829 -0.750 0.00 0.00 +0.007 A ATOM 50 C LIG 1 9.968 -0.740 -1.629 0.00 0.00 -0.041 A ATOM 51 C LIG 1 8.751 -0.535 -2.295 0.00 0.00 +0.020 A BRANCH 50 52 ATOM 52 C LIG 1 11.149 0.170 -1.889 0.00 0.00 +0.093 C BRANCH 52 53 ATOM 53 C LIG 1 11.732 0.772 -0.617 0.00 0.00 +0.074 A ATOM 54 C LIG 1 11.073 1.938 0.028 0.00 0.00 +0.011 A ATOM 55 C LIG 1 11.647 2.421 1.203 0.00 0.00 +0.050 A ATOM 56 C LIG 1 11.083 3.510 1.879 0.00 0.00 +0.014 A ATOM 57 C LIG 1 9.937 4.121 1.374 0.00 0.00 +0.001 A ATOM 58 C LIG 1 9.359 3.646 0.198 0.00 0.00 +0.001 A ATOM 59 C LIG 1 12.858 1.773 1.732 0.00 0.00 +0.272 A ATOM 60 O LIG 1 13.399 2.166 2.759 0.00 0.00 -0.266 OA ATOM 61 N LIG 1 13.341 0.713 1.006 0.00 0.00 -0.242 N ATOM 62 H LIG 1 14.180 0.257 1.352 0.00 0.00 +0.192 HD ATOM 63 C LIG 1 9.923 2.558 -0.477 0.00 0.00 +0.010 A ATOM 64 N LIG 1 12.803 0.210 -0.136 0.00 0.00 -0.175 NA ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 40 45 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 14