REMARK Name = BDB030497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.528 0.056 -0.647 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.678 -0.619 -0.824 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.696 -1.752 -1.545 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.825 -0.106 -0.221 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.743 1.010 0.537 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.540 1.589 0.658 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.603 1.168 0.106 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.701 -0.501 -1.191 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.508 -0.900 -2.107 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.903 0.333 -1.190 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 6.607 -0.399 0.700 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 5.490 -1.194 1.252 0.00 0.00 +0.116 C ATOM 13 C LIG 1 4.328 -1.248 0.246 0.00 0.00 +0.133 C ATOM 14 C LIG 1 3.699 0.154 0.112 0.00 0.00 +0.037 C ATOM 15 C LIG 1 4.753 1.267 0.298 0.00 0.00 +0.023 C ATOM 16 C LIG 1 6.183 0.819 -0.007 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 4.829 -1.733 -1.008 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 5.799 -1.607 -0.980 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 7.629 -0.158 1.735 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 9.412 1.498 1.408 0.00 0.00 -0.328 N ATOM 21 H LIG 1 8.770 2.216 1.713 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 10.237 1.800 0.903 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 8.969 0.239 1.104 0.00 0.00 +0.225 C ATOM 24 O LIG 1 9.635 -0.490 0.375 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -3.113 -0.696 -0.393 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -3.401 -1.719 -1.377 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -3.224 -1.238 -2.848 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -4.456 -2.098 -3.191 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -4.906 -1.877 -1.734 0.00 0.00 +0.022 C ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 -3.825 -0.793 0.899 0.00 0.00 +0.142 C BRANCH 30 31 ATOM 31 C LIG 1 -5.116 0.005 0.923 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -5.155 1.340 0.498 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -6.341 2.077 0.556 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -7.516 1.494 1.050 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -7.478 0.161 1.488 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -6.290 -0.573 1.429 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -8.804 2.276 1.127 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -8.711 3.539 0.622 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.249 2.420 2.408 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -9.821 1.678 0.446 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 4 25 TORSDOF 11