REMARK Name = BDB055618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.639 -0.712 0.071 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.281 -1.040 -1.242 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.091 -0.705 -1.657 0.00 0.00 +0.176 C ATOM 4 C LIG 1 -2.072 -1.764 -1.131 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -1.734 -3.106 -1.678 0.00 0.00 -0.296 NA ATOM 6 C LIG 1 -0.291 -3.453 -1.540 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -0.175 -4.053 -0.136 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -1.554 -4.621 0.168 0.00 0.00 +0.017 C ATOM 9 C LIG 1 -2.453 -4.179 -0.980 0.00 0.00 +0.085 C ATOM 10 C LIG 1 0.722 -2.311 -1.824 0.00 0.00 +0.127 C ATOM 11 O LIG 1 -0.199 -0.301 0.882 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -1.392 0.795 -1.436 0.00 0.00 +0.235 C ATOM 13 N LIG 1 -2.595 1.119 -0.835 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -3.038 0.446 -0.229 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -0.602 1.662 -1.832 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -2.960 2.513 -0.649 0.00 0.00 +0.104 C ATOM 17 C LIG 1 -4.474 2.645 -0.626 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -5.158 3.137 0.503 0.00 0.00 +0.025 A ATOM 19 C LIG 1 -6.560 3.240 0.475 0.00 0.00 +0.010 A ATOM 20 C LIG 1 -7.278 2.859 -0.655 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.606 2.382 -1.776 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.406 3.617 1.727 0.00 0.00 +0.274 C ATOM 23 F LIG 1 -4.163 4.968 1.657 0.00 0.00 -0.200 F ATOM 24 F LIG 1 -5.110 3.436 2.891 0.00 0.00 -0.200 F ATOM 25 C LIG 1 -3.064 2.905 1.863 0.00 0.00 +0.083 C ATOM 26 C LIG 1 -5.214 2.275 -1.763 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -2.259 3.113 0.585 0.00 0.00 +0.033 C ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 28 ATOM 28 C LIG 1 2.155 -0.746 0.406 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 2.433 -0.497 1.911 0.00 0.00 +0.018 C ATOM 30 C LIG 1 3.926 -0.179 2.165 0.00 0.00 +0.006 C ATOM 31 C LIG 1 4.400 -0.471 3.592 0.00 0.00 +0.000 C ATOM 32 C LIG 1 3.263 -0.422 4.604 0.00 0.00 +0.000 C ATOM 33 C LIG 1 2.149 -1.415 4.267 0.00 0.00 +0.000 C ATOM 34 C LIG 1 2.016 -1.704 2.768 0.00 0.00 +0.006 C ENDBRANCH 28 29 BRANCH 28 36 ATOM 35 C LIG 1 3.510 0.017 -1.532 0.00 0.00 +0.230 C ATOM 36 N LIG 1 2.750 0.313 -0.420 0.00 0.00 -0.302 N ATOM 37 H LIG 1 2.295 1.219 -0.391 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 3.836 -1.128 -1.836 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 3.923 1.249 -2.369 0.00 0.00 +0.137 C ATOM 40 C LIG 1 2.828 1.545 -3.386 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 6.329 1.004 -2.152 0.00 0.00 +0.101 C ATOM 42 N LIG 1 5.199 0.999 -3.080 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 5.135 0.063 -3.495 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 28 36 ENDBRANCH 1 28 TORSDOF 7