REMARK Name = BDB004182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.444 -2.486 1.354 0.00 0.00 +0.215 C ATOM 2 N LIG 1 -3.195 -2.856 1.817 0.00 0.00 -0.315 N ATOM 3 H LIG 1 -2.810 -2.373 2.620 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -4.947 -2.958 0.338 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -5.136 -1.486 2.259 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -11.530 -0.082 -1.915 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -10.340 0.144 -1.039 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -8.995 0.115 -1.395 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -8.526 -0.210 -2.782 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -8.137 0.410 -0.257 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -6.683 0.631 -0.276 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -5.875 0.087 0.568 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -6.358 -0.859 1.581 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -7.218 -0.141 2.578 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -8.408 0.466 2.209 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -8.931 0.932 3.408 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -10.146 1.766 3.565 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -8.150 0.566 4.404 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -7.078 -0.101 3.885 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -8.896 0.480 0.900 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -10.560 0.459 0.623 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -6.113 1.599 -1.268 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -4.771 1.459 -1.652 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -4.193 2.371 -2.539 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -4.954 3.424 -3.043 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -4.245 4.541 -4.144 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -6.286 3.578 -2.663 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -6.865 2.672 -1.769 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 -2.336 -3.747 1.067 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 -1.575 -3.026 -0.046 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 -0.623 -1.927 0.438 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 0.582 -2.474 1.209 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 1.564 -1.391 1.673 0.00 0.00 +0.002 C BRANCH 33 34 ATOM 34 C LIG 1 2.168 -0.503 0.577 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 2.858 -1.257 -0.559 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 N LIG 1 3.969 -2.068 -0.110 0.00 0.00 -0.314 N ATOM 37 H LIG 1 3.777 -3.005 0.228 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 5.295 -1.740 -0.046 0.00 0.00 +0.230 C ATOM 39 O LIG 1 6.093 -2.605 0.323 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 5.724 -0.335 -0.504 0.00 0.00 +0.203 C BRANCH 40 41 ATOM 41 N LIG 1 7.126 -0.028 -0.222 0.00 0.00 -0.293 N ATOM 42 C LIG 1 7.441 0.481 1.029 0.00 0.00 +0.217 C ATOM 43 O LIG 1 6.597 0.797 1.862 0.00 0.00 -0.276 OA ATOM 44 C LIG 1 8.930 0.537 1.320 0.00 0.00 +0.112 C ATOM 45 C LIG 1 9.768 0.978 0.085 0.00 0.00 +0.057 C ATOM 46 C LIG 1 9.466 2.472 -0.170 0.00 0.00 +0.226 C ATOM 47 O LIG 1 8.698 3.125 0.538 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 10.088 3.143 -1.192 0.00 0.00 -0.256 N ATOM 49 H LIG 1 9.795 4.112 -1.089 0.00 0.00 +0.157 HD ATOM 50 C LIG 1 11.444 3.138 -1.390 0.00 0.00 +0.219 C ATOM 51 O LIG 1 12.103 4.168 -1.289 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 12.057 1.820 -1.778 0.00 0.00 +0.096 C ATOM 53 C LIG 1 12.318 0.892 -0.610 0.00 0.00 +0.010 C ATOM 54 C LIG 1 11.258 0.849 0.491 0.00 0.00 +0.017 C ATOM 55 C LIG 1 9.393 0.125 -1.153 0.00 0.00 +0.035 C ATOM 56 C LIG 1 8.153 -0.743 -0.952 0.00 0.00 +0.109 C ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 13