REMARK Name = BDB040755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.253 0.742 -2.479 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -1.039 1.362 -2.020 0.00 0.00 +0.129 C ATOM 3 C LIG 1 -0.376 0.832 -3.307 0.00 0.00 +0.111 C ATOM 4 C LIG 1 -1.548 -0.168 -3.337 0.00 0.00 +0.129 C ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -5.798 0.009 -0.244 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.898 1.008 0.124 0.00 0.00 +0.132 A ATOM 7 F LIG 1 -5.128 1.751 1.214 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -3.732 1.253 -0.605 0.00 0.00 +0.062 A ATOM 9 C LIG 1 -3.420 0.489 -1.733 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -4.316 -0.514 -2.112 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -5.476 -0.747 -1.373 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -6.292 -1.737 -1.763 0.00 0.00 -0.205 F BRANCH 5 19 ATOM 13 O LIG 1 -7.003 0.865 4.519 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 -7.040 0.477 3.354 0.00 0.00 +0.219 C ATOM 15 N LIG 1 -7.768 1.151 2.406 0.00 0.00 -0.256 N ATOM 16 H LIG 1 -8.224 1.994 2.726 0.00 0.00 +0.157 HD ATOM 17 C LIG 1 -7.778 0.949 1.048 0.00 0.00 +0.227 C ATOM 18 O LIG 1 -8.317 1.764 0.301 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -7.068 -0.293 0.524 0.00 0.00 +0.111 C ATOM 20 C LIG 1 -6.866 -1.329 1.635 0.00 0.00 +0.027 C ATOM 21 C LIG 1 -6.245 -0.713 2.878 0.00 0.00 +0.097 C ENDBRANCH 5 19 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 N LIG 1 0.958 0.227 -3.146 0.00 0.00 -0.275 N ATOM 23 H LIG 1 1.161 -0.718 -3.442 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 2.022 0.913 -2.644 0.00 0.00 +0.401 C ATOM 25 O LIG 1 1.995 2.067 -2.248 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 3.114 0.111 -2.643 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 4.310 0.738 -2.125 0.00 0.00 +0.213 C ATOM 28 C LIG 1 4.370 1.020 -0.609 0.00 0.00 +0.155 C ATOM 29 N LIG 1 5.710 0.513 -0.637 0.00 0.00 -0.278 N ATOM 30 C LIG 1 5.493 -0.212 -1.852 0.00 0.00 +0.155 C BRANCH 29 31 ATOM 31 C LIG 1 6.352 0.032 0.444 0.00 0.00 +0.291 A ATOM 32 O LIG 1 7.371 -0.855 0.210 0.00 0.00 -0.424 OA ATOM 33 C LIG 1 7.836 -1.161 1.454 0.00 0.00 +0.157 A ATOM 34 C LIG 1 7.081 -0.452 2.372 0.00 0.00 +0.111 A ATOM 35 C LIG 1 7.363 -0.594 3.737 0.00 0.00 +0.031 A ATOM 36 C LIG 1 8.407 -1.456 4.109 0.00 0.00 +0.002 A ATOM 37 C LIG 1 9.147 -2.155 3.147 0.00 0.00 +0.004 A ATOM 38 C LIG 1 8.876 -2.023 1.779 0.00 0.00 +0.048 A ATOM 39 N LIG 1 6.141 0.301 1.717 0.00 0.00 -0.195 NA ENDBRANCH 29 31 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 3 22 TORSDOF 6