REMARK Name = BDB040833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.100 -0.289 1.118 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -3.398 0.898 1.020 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -3.761 1.955 0.546 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.060 0.649 1.562 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -1.964 -0.706 1.885 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -0.781 -1.217 2.395 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.281 -0.323 2.599 0.00 0.00 +0.053 A ATOM 8 C LIG 1 0.154 1.032 2.261 0.00 0.00 +0.125 A ATOM 9 F LIG 1 1.198 1.850 2.451 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -1.022 1.542 1.731 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -3.253 -1.386 1.568 0.00 0.00 +0.145 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -7.296 2.073 -2.119 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -6.746 1.326 -1.313 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -6.042 0.235 -1.748 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -5.941 0.166 -2.751 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -5.269 -0.621 -1.010 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -4.485 -1.393 -1.564 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -5.403 -0.551 0.513 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -6.549 0.335 0.996 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -6.774 1.589 0.170 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 S LIG 1 -0.574 -2.940 2.787 0.00 0.00 -0.120 S BRANCH 21 22 ATOM 22 C LIG 1 -0.203 -3.617 1.125 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 0.966 -2.945 0.450 0.00 0.00 -0.037 A ATOM 24 C LIG 1 2.273 -3.136 0.919 0.00 0.00 +0.005 A ATOM 25 C LIG 1 3.343 -2.454 0.337 0.00 0.00 +0.005 A ATOM 26 C LIG 1 3.128 -1.570 -0.728 0.00 0.00 -0.033 A ATOM 27 C LIG 1 1.825 -1.403 -1.218 0.00 0.00 +0.005 A ATOM 28 C LIG 1 0.755 -2.083 -0.635 0.00 0.00 +0.005 A BRANCH 26 29 ATOM 29 C LIG 1 4.279 -0.796 -1.337 0.00 0.00 +0.119 C BRANCH 29 30 ATOM 30 N LIG 1 4.109 0.666 -1.256 0.00 0.00 -0.298 NA ATOM 31 C LIG 1 5.114 1.380 -2.058 0.00 0.00 +0.090 C ATOM 32 C LIG 1 6.238 1.967 -1.220 0.00 0.00 +0.091 C ATOM 33 C LIG 1 5.671 2.946 -0.208 0.00 0.00 +0.251 C ATOM 34 F LIG 1 5.700 4.203 -0.724 0.00 0.00 -0.206 F ATOM 35 F LIG 1 6.497 2.969 0.874 0.00 0.00 -0.206 F ATOM 36 C LIG 1 4.257 2.633 0.241 0.00 0.00 +0.091 C ATOM 37 C LIG 1 4.011 1.135 0.139 0.00 0.00 +0.090 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 6