REMARK Name = BDB019972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.110 -0.598 0.401 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.854 -0.126 0.009 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.334 1.044 0.575 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.085 1.765 1.509 0.00 0.00 +0.018 A ATOM 5 C LIG 1 2.353 1.311 1.904 0.00 0.00 -0.029 A ATOM 6 C LIG 1 2.855 0.124 1.345 0.00 0.00 +0.013 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 3.968 -3.220 -1.199 0.00 0.00 -0.271 N ATOM 8 N LIG 1 2.904 -3.978 -0.884 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 2.067 -3.136 -0.240 0.00 0.00 +0.173 A ATOM 10 C LIG 1 2.631 -1.826 -0.165 0.00 0.00 +0.032 A ATOM 11 C LIG 1 3.857 -1.926 -0.784 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 0.737 -3.575 0.312 0.00 0.00 +0.437 C ATOM 13 F LIG 1 -0.303 -3.004 -0.361 0.00 0.00 -0.164 F ATOM 14 F LIG 1 0.537 -4.919 0.261 0.00 0.00 -0.164 F ATOM 15 F LIG 1 0.585 -3.212 1.616 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 4.851 -3.843 -3.413 0.00 0.00 +0.029 C ATOM 17 C LIG 1 5.085 -3.809 -1.913 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 -1.006 1.551 0.178 0.00 0.00 +0.245 C ATOM 19 N LIG 1 -1.944 0.582 -0.104 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -1.766 -0.356 0.222 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -1.224 2.755 0.141 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.322 0.926 -0.412 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 -4.260 -0.250 -0.169 0.00 0.00 -0.027 A ATOM 24 C LIG 1 -5.492 -0.022 0.476 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -6.395 -1.069 0.710 0.00 0.00 -0.015 A ATOM 26 C LIG 1 -7.689 -0.826 1.425 0.00 0.00 +0.047 C ATOM 27 C LIG 1 -6.044 -2.358 0.308 0.00 0.00 +0.126 A ATOM 28 F LIG 1 -6.879 -3.381 0.539 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -4.838 -2.609 -0.335 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -3.951 -1.559 -0.578 0.00 0.00 +0.008 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 -3.405 1.511 -1.805 0.00 0.00 +0.014 C ATOM 32 C LIG 1 -3.001 0.742 -3.045 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -4.438 1.139 -2.848 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 34 ATOM 34 C LIG 1 3.165 2.087 2.920 0.00 0.00 +0.142 C BRANCH 34 35 ATOM 35 N LIG 1 3.607 3.367 2.401 0.00 0.00 -0.305 N ATOM 36 C LIG 1 2.935 4.526 2.650 0.00 0.00 +0.149 C ATOM 37 N LIG 1 1.971 4.734 3.466 0.00 0.00 -0.280 NA ATOM 38 H LIG 1 1.720 5.725 3.376 0.00 0.00 +0.189 HD ATOM 39 S LIG 1 3.541 5.854 1.687 0.00 0.00 -0.089 S ATOM 40 C LIG 1 4.963 4.866 1.124 0.00 0.00 +0.096 C ATOM 41 C LIG 1 4.502 3.415 1.255 0.00 0.00 +0.118 C ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9