REMARK Name = BDB027340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.445 0.164 -0.037 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.550 -0.583 0.622 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.333 -1.967 0.667 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.703 -2.630 0.095 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.607 -1.894 -0.588 0.00 0.00 +0.072 A ATOM 6 C LIG 1 -1.525 -0.507 -0.650 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.697 -2.658 -1.216 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -2.949 -2.651 -2.608 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -4.037 -3.389 -3.119 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -4.833 -4.149 -2.271 0.00 0.00 +0.124 A ATOM 11 F LIG 1 -5.855 -4.849 -2.781 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.585 -4.191 -0.910 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -3.524 -3.449 -0.388 0.00 0.00 +0.013 A BRANCH 8 14 ATOM 14 C LIG 1 -2.103 -1.865 -3.578 0.00 0.00 +0.372 C ATOM 15 F LIG 1 -2.439 -0.543 -3.599 0.00 0.00 -0.204 F ATOM 16 F LIG 1 -0.769 -1.910 -3.315 0.00 0.00 -0.204 F ENDBRANCH 8 14 ENDBRANCH 5 7 BRANCH 2 17 ATOM 17 N LIG 1 1.681 0.031 1.172 0.00 0.00 -0.327 N ATOM 18 C LIG 1 2.648 0.590 0.181 0.00 0.00 +0.129 C ATOM 19 C LIG 1 4.083 -0.022 0.313 0.00 0.00 +0.064 C ATOM 20 C LIG 1 4.588 0.150 1.773 0.00 0.00 +0.028 C ATOM 21 C LIG 1 3.475 0.268 2.817 0.00 0.00 +0.021 C ATOM 22 C LIG 1 2.230 -0.511 2.424 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 4.032 -1.475 -0.004 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 3.126 -1.841 0.294 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 3.995 -1.567 -1.025 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 5.044 0.697 -0.687 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 6.485 0.162 -0.690 0.00 0.00 +0.371 C ATOM 28 F LIG 1 6.557 -1.021 -1.353 0.00 0.00 -0.206 F ATOM 29 F LIG 1 7.254 1.025 -1.414 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 4.473 0.633 -2.015 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 5.211 0.522 -2.644 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 2 17 BRANCH 1 32 ATOM 32 C LIG 1 -0.455 1.674 -0.060 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -4.424 3.909 1.588 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -3.204 3.216 1.676 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -2.449 2.786 2.752 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 -1.405 2.188 2.210 0.00 0.00 +0.202 A ATOM 37 N LIG 1 -1.458 2.207 0.841 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -2.605 2.859 0.478 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -3.061 3.100 -0.764 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -4.236 3.761 -0.724 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -4.935 4.165 0.360 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -5.145 4.327 2.699 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -4.904 3.817 3.542 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -6.125 4.453 2.488 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 10