REMARK Name = BDB014113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.035 -0.667 -0.041 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -0.631 0.311 -0.978 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -2.035 -0.040 -0.728 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -2.203 -1.013 0.204 0.00 0.00 +0.083 A ATOM 5 C LIG 1 -3.574 -1.184 0.311 0.00 0.00 +0.079 A ATOM 6 N LIG 1 -4.238 -0.362 -0.522 0.00 0.00 -0.175 NA ATOM 7 N LIG 1 -3.259 0.342 -1.148 0.00 0.00 -0.268 N ATOM 8 C LIG 1 -3.608 1.356 -2.109 0.00 0.00 +0.172 C ATOM 9 C LIG 1 -0.930 -1.446 0.681 0.00 0.00 +0.255 C ATOM 10 O LIG 1 -0.761 -2.317 1.517 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 18 ATOM 11 C LIG 1 3.674 -0.206 -0.792 0.00 0.00 +0.166 A ATOM 12 C LIG 1 4.258 -1.062 0.184 0.00 0.00 +0.203 A ATOM 13 N LIG 1 3.396 -1.746 1.021 0.00 0.00 -0.282 N ATOM 14 C LIG 1 4.210 -2.490 1.849 0.00 0.00 +0.135 A ATOM 15 N LIG 1 5.470 -2.269 1.534 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 3.716 -3.389 2.915 0.00 0.00 +0.088 C ATOM 17 C LIG 1 2.010 -1.636 0.965 0.00 0.00 +0.118 A ATOM 18 C LIG 1 1.420 -0.829 0.057 0.00 0.00 +0.058 A ATOM 19 N LIG 1 5.501 -1.373 0.491 0.00 0.00 -0.126 NA ATOM 20 C LIG 1 2.325 -0.105 -0.854 0.00 0.00 +0.074 A BRANCH 11 22 ATOM 21 C LIG 1 4.126 1.380 -2.533 0.00 0.00 +0.277 C ATOM 22 O LIG 1 4.595 0.433 -1.585 0.00 0.00 -0.491 OA ENDBRANCH 11 22 ENDBRANCH 1 18 BRANCH 2 23 ATOM 23 C LIG 1 -0.341 1.771 -0.674 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -0.313 2.265 0.642 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -0.057 3.616 0.892 0.00 0.00 +0.020 A ATOM 26 C LIG 1 0.167 4.487 -0.170 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 0.481 6.149 0.137 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 0.133 4.021 -1.482 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -0.123 2.670 -1.734 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 5 30 ATOM 30 C LIG 1 -4.274 -2.196 1.249 0.00 0.00 +0.040 C ATOM 31 C LIG 1 -4.144 -2.027 2.742 0.00 0.00 +0.010 C ATOM 32 C LIG 1 -5.456 -1.746 2.070 0.00 0.00 +0.010 C ENDBRANCH 5 30 TORSDOF 4