REMARK Name = BDB059919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.802 0.490 -0.212 0.00 0.00 +0.029 A ATOM 2 C LIG 1 1.239 -0.695 -0.774 0.00 0.00 +0.103 A ATOM 3 N LIG 1 -0.147 -0.706 -0.872 0.00 0.00 -0.269 N ATOM 4 C LIG 1 -0.517 -1.950 -1.306 0.00 0.00 +0.209 A ATOM 5 N LIG 1 0.520 -2.702 -1.578 0.00 0.00 -0.217 NA ATOM 6 C LIG 1 -0.969 0.396 -0.550 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -0.419 1.480 -0.077 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 1.633 -1.913 -1.317 0.00 0.00 +0.202 A ATOM 9 C LIG 1 0.947 1.492 0.091 0.00 0.00 +0.125 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.850 -0.153 2.516 0.00 0.00 +0.066 C ATOM 11 C LIG 1 3.716 0.422 1.431 0.00 0.00 +0.047 A ATOM 12 C LIG 1 3.209 0.724 0.160 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.077 1.316 -0.762 0.00 0.00 +0.012 A ATOM 14 C LIG 1 5.407 1.548 -0.422 0.00 0.00 +0.033 A ATOM 15 C LIG 1 5.851 1.203 0.853 0.00 0.00 +0.144 A ATOM 16 N LIG 1 5.013 0.642 1.773 0.00 0.00 -0.247 NA BRANCH 15 17 ATOM 17 C LIG 1 7.316 1.420 1.213 0.00 0.00 +0.434 C ATOM 18 F LIG 1 7.858 2.512 0.594 0.00 0.00 -0.164 F ATOM 19 F LIG 1 7.535 1.614 2.545 0.00 0.00 -0.164 F ATOM 20 F LIG 1 8.106 0.368 0.852 0.00 0.00 -0.164 F ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 8 21 ATOM 21 S LIG 1 3.235 -2.514 -1.657 0.00 0.00 +0.013 S ATOM 22 O LIG 1 4.016 -1.358 -2.043 0.00 0.00 -0.168 OA ATOM 23 O LIG 1 3.048 -3.630 -2.564 0.00 0.00 -0.168 OA ATOM 24 C LIG 1 3.802 -3.142 -0.102 0.00 0.00 +0.202 C ENDBRANCH 8 21 BRANCH 6 25 ATOM 25 N LIG 1 -2.332 0.293 -0.743 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -2.643 -0.338 -1.474 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.184 1.467 -0.636 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 -4.623 1.038 -0.655 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -5.226 0.412 0.432 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -4.654 0.002 1.737 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -5.948 -0.326 2.482 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -6.984 -0.623 1.517 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -6.550 -0.006 0.374 0.00 0.00 +0.124 A ATOM 34 C LIG 1 -7.330 0.172 -0.751 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -6.749 0.804 -1.850 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -5.414 1.227 -1.795 0.00 0.00 +0.129 A ATOM 37 F LIG 1 -4.885 1.811 -2.879 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 6