REMARK Name = BDB039942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.714 -0.016 -0.753 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.902 0.261 -1.440 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -2.122 0.425 -2.626 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.969 0.343 -0.435 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -4.317 0.593 -0.621 0.00 0.00 +0.017 A ATOM 6 C LIG 1 -5.150 0.623 0.508 0.00 0.00 -0.042 A ATOM 7 C LIG 1 -4.586 0.390 1.786 0.00 0.00 +0.016 A ATOM 8 C LIG 1 -3.210 0.139 1.960 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -2.415 0.120 0.819 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.947 -0.120 0.682 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.016 -0.632 -1.007 0.00 0.00 -0.035 A ATOM 12 C LIG 1 1.697 -0.445 -0.513 0.00 0.00 +0.028 A ATOM 13 C LIG 1 0.575 -0.192 -1.327 0.00 0.00 +0.037 A ATOM 14 C LIG 1 0.784 -0.127 -2.704 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.057 -0.316 -3.240 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.148 -0.567 -2.407 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.277 -0.923 0.032 0.00 0.00 +0.049 C ATOM 18 C LIG 1 4.234 -0.112 1.364 0.00 0.00 +0.174 C ATOM 19 O LIG 1 3.606 -1.225 2.052 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.044 -2.128 0.996 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 5.622 -0.888 -0.715 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 7.671 1.330 0.093 0.00 0.00 +0.151 C ATOM 23 N LIG 1 7.739 -0.064 0.440 0.00 0.00 -0.320 N ATOM 24 C LIG 1 6.855 -1.060 0.105 0.00 0.00 +0.134 A ATOM 25 N LIG 1 7.306 -2.196 0.596 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 8.472 -1.941 1.276 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 8.720 -0.657 1.172 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 6 28 ATOM 28 C LIG 1 -6.638 0.877 0.380 0.00 0.00 +0.034 C ATOM 29 C LIG 1 -7.021 2.120 -0.445 0.00 0.00 +0.089 C ATOM 30 N LIG 1 -7.797 1.617 -1.582 0.00 0.00 -0.315 NA ATOM 31 H LIG 1 -8.470 2.312 -1.901 0.00 0.00 +0.122 HD ATOM 32 C LIG 1 -8.467 0.413 -1.103 0.00 0.00 +0.081 C ATOM 33 C LIG 1 -7.381 -0.278 -0.301 0.00 0.00 +0.024 C ENDBRANCH 6 28 BRANCH 8 34 ATOM 34 C LIG 1 -2.617 -0.107 3.321 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -2.061 -1.345 3.424 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.517 -0.011 4.338 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.622 0.774 3.615 0.00 0.00 -0.166 F ENDBRANCH 8 34 TORSDOF 6