REMARK Name = BDB039464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.179 0.171 -0.093 0.00 0.00 +0.002 A ATOM 2 C LIG 1 1.388 -0.404 0.351 0.00 0.00 +0.016 A ATOM 3 C LIG 1 2.558 -0.127 -0.338 0.00 0.00 -0.017 A ATOM 4 C LIG 1 3.952 -0.581 -0.071 0.00 0.00 +0.144 C ATOM 5 N LIG 1 4.692 -0.022 -1.194 0.00 0.00 -0.282 N ATOM 6 C LIG 1 3.906 0.829 -1.959 0.00 0.00 +0.248 C ATOM 7 O LIG 1 4.245 1.554 -2.873 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.537 0.716 -1.445 0.00 0.00 +0.042 A ATOM 9 C LIG 1 1.382 1.316 -1.905 0.00 0.00 +0.014 A ATOM 10 C LIG 1 0.197 1.038 -1.216 0.00 0.00 +0.011 A ENDROOT BRANCH 1 17 ATOM 11 C LIG 1 -1.517 1.425 4.626 0.00 0.00 +0.150 C ATOM 12 N LIG 1 -2.455 0.659 3.840 0.00 0.00 -0.335 N ATOM 13 C LIG 1 -2.211 0.210 2.567 0.00 0.00 +0.142 A ATOM 14 C LIG 1 -3.340 -0.474 2.129 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -3.331 -1.040 0.831 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -2.151 -0.831 0.079 0.00 0.00 +0.072 A ATOM 17 C LIG 1 -1.077 -0.102 0.632 0.00 0.00 +0.092 A ATOM 18 CL LIG 1 -2.006 -1.505 -1.519 0.00 0.00 -0.081 Cl ATOM 19 C LIG 1 -4.284 -0.416 3.196 0.00 0.00 +0.029 A ATOM 20 N LIG 1 -1.071 0.416 1.887 0.00 0.00 -0.228 NA ATOM 21 C LIG 1 -3.711 0.284 4.237 0.00 0.00 +0.088 A BRANCH 15 22 ATOM 22 C LIG 1 -4.524 -1.808 0.306 0.00 0.00 +0.121 C BRANCH 22 23 ATOM 23 N LIG 1 -5.655 -0.937 -0.027 0.00 0.00 -0.298 NA ATOM 24 C LIG 1 -6.871 -1.700 -0.309 0.00 0.00 +0.085 C ATOM 25 C LIG 1 -7.779 -0.674 -0.970 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -6.837 0.370 -1.559 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -5.437 -0.128 -1.228 0.00 0.00 +0.085 C ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 1 17 BRANCH 5 28 ATOM 28 C LIG 1 6.150 -0.048 -1.229 0.00 0.00 +0.163 C ATOM 29 C LIG 1 6.747 1.178 -0.521 0.00 0.00 +0.240 C ATOM 30 O LIG 1 6.211 1.739 0.434 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 8.003 1.561 -0.933 0.00 0.00 -0.255 N ATOM 32 H LIG 1 8.408 2.345 -0.442 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 8.818 0.936 -1.843 0.00 0.00 +0.219 C ATOM 34 O LIG 1 9.979 1.300 -2.008 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 8.245 -0.269 -2.552 0.00 0.00 +0.098 C ATOM 36 C LIG 1 6.729 -0.190 -2.637 0.00 0.00 +0.041 C ENDBRANCH 5 28 TORSDOF 4