REMARK Name = BDB010588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.478 -0.592 0.048 0.00 0.00 +0.199 A ATOM 2 N LIG 1 0.209 -0.136 -0.277 0.00 0.00 -0.309 N ATOM 3 C LIG 1 -0.653 -1.210 -0.204 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.142 -2.238 0.278 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.299 -3.475 0.555 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -1.605 -3.630 0.319 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.461 -2.705 -0.165 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -1.994 -1.469 -0.455 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.434 -1.846 0.424 0.00 0.00 -0.195 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.168 -4.964 0.614 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -3.497 -5.109 0.363 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -3.757 -6.397 0.711 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -4.840 -6.950 0.643 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -2.574 -6.926 1.144 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -2.438 -7.873 1.472 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -1.567 -6.018 1.082 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.957 -0.542 -1.030 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.978 0.007 -0.240 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.905 0.888 -0.797 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -6.131 1.575 0.196 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.840 1.225 -2.147 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.846 0.670 -2.950 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.914 -0.211 -2.396 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 2.564 0.217 -0.009 0.00 0.00 -0.308 N ATOM 25 H LIG 1 2.521 1.049 -0.585 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 3.934 -0.306 0.060 0.00 0.00 +0.103 C BRANCH 26 27 ATOM 27 C LIG 1 4.321 -0.939 -1.269 0.00 0.00 -0.025 A ATOM 28 C LIG 1 4.031 -2.280 -1.567 0.00 0.00 +0.043 A ATOM 29 C LIG 1 4.381 -2.816 -2.802 0.00 0.00 +0.124 A ATOM 30 F LIG 1 4.097 -4.097 -3.070 0.00 0.00 -0.205 F ATOM 31 C LIG 1 5.018 -2.044 -3.765 0.00 0.00 +0.038 A ATOM 32 C LIG 1 5.306 -0.710 -3.493 0.00 0.00 +0.003 A ATOM 33 C LIG 1 4.956 -0.160 -2.256 0.00 0.00 +0.005 A ENDBRANCH 26 27 BRANCH 26 35 ATOM 34 C LIG 1 4.005 -0.404 2.610 0.00 0.00 +0.006 C ATOM 35 C LIG 1 4.246 -1.156 1.306 0.00 0.00 +0.024 C ENDBRANCH 26 35 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 36 ATOM 36 C LIG 1 -0.115 1.244 -0.602 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -0.034 2.217 0.594 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -1.164 1.999 1.622 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -2.331 2.960 1.413 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -1.905 4.432 1.547 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -2.148 4.960 2.962 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -0.438 4.658 1.141 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -0.002 3.666 0.069 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8