REMARK Name = BDB007245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.095 -3.216 0.832 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -6.258 -1.841 1.030 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -5.166 -0.975 0.915 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -3.898 -1.442 0.513 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -2.727 -0.479 0.332 0.00 0.00 +0.142 C ATOM 6 N LIG 1 -1.513 -1.068 -0.305 0.00 0.00 -0.260 N ATOM 7 C LIG 1 -1.313 -2.443 -0.425 0.00 0.00 +0.225 C ATOM 8 C LIG 1 -2.391 -3.389 0.036 0.00 0.00 +0.132 C ATOM 9 O LIG 1 -0.270 -2.962 -0.842 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.738 -2.813 0.326 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -4.829 -3.692 0.489 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.203 0.771 -0.438 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -3.389 1.995 0.230 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.825 3.125 -0.467 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.082 3.040 -1.833 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.611 4.436 -2.688 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.915 1.835 -2.510 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.481 0.704 -1.816 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 -0.414 -0.183 -0.631 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.388 -0.415 -1.751 0.00 0.00 +0.025 A ATOM 21 C LIG 1 1.439 0.453 -2.096 0.00 0.00 +0.025 A ATOM 22 C LIG 1 1.743 1.597 -1.350 0.00 0.00 +0.030 A ATOM 23 C LIG 1 0.930 1.813 -0.224 0.00 0.00 +0.025 A ATOM 24 C LIG 1 -0.120 0.948 0.132 0.00 0.00 +0.025 A BRANCH 22 25 ATOM 25 N LIG 1 2.786 2.465 -1.667 0.00 0.00 -0.333 N ATOM 26 C LIG 1 2.641 3.874 -1.296 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 3.844 2.139 -2.634 0.00 0.00 +0.108 C BRANCH 27 28 ATOM 28 C LIG 1 5.128 1.582 -1.974 0.00 0.00 +0.006 C ATOM 29 C LIG 1 4.943 0.239 -1.241 0.00 0.00 +0.007 C ATOM 30 C LIG 1 4.846 0.385 0.278 0.00 0.00 +0.023 C ATOM 31 C LIG 1 6.057 1.118 0.894 0.00 0.00 +0.077 C ATOM 32 C LIG 1 6.825 1.973 -0.134 0.00 0.00 +0.023 C ATOM 33 C LIG 1 5.856 2.630 -1.111 0.00 0.00 +0.007 C BRANCH 31 34 ATOM 34 N LIG 1 6.961 0.236 1.655 0.00 0.00 -0.288 N ATOM 35 C LIG 1 7.654 0.789 2.742 0.00 0.00 +0.233 C ATOM 36 O LIG 1 7.538 1.959 3.103 0.00 0.00 -0.274 OA ATOM 37 C LIG 1 8.670 -0.150 3.403 0.00 0.00 +0.200 C ATOM 38 N LIG 1 8.322 -1.546 3.234 0.00 0.00 -0.305 N ATOM 39 H LIG 1 8.747 -2.241 3.835 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 8.011 -2.007 1.980 0.00 0.00 +0.231 C ATOM 41 O LIG 1 8.181 -3.183 1.675 0.00 0.00 -0.274 OA ATOM 42 C LIG 1 7.570 -0.926 0.989 0.00 0.00 +0.203 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 44 ATOM 43 C LIG 1 -7.088 -5.385 0.751 0.00 0.00 +0.277 C ATOM 44 O LIG 1 -7.214 -3.990 0.987 0.00 0.00 -0.491 OA ENDBRANCH 1 44 BRANCH 2 45 ATOM 45 O LIG 1 -7.496 -1.375 1.393 0.00 0.00 -0.486 OA BRANCH 45 46 ATOM 46 C LIG 1 -8.048 -0.396 0.496 0.00 0.00 +0.167 C ATOM 47 C LIG 1 -8.407 -1.015 -0.856 0.00 0.00 +0.051 C ATOM 48 C LIG 1 -9.308 0.146 1.168 0.00 0.00 +0.051 C ENDBRANCH 45 46 ENDBRANCH 2 45 TORSDOF 9