REMARK Name = BDB019291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 4.703 -0.598 0.326 0.00 0.00 +0.039 A ATOM 2 C UNK A 0 3.579 -0.401 -0.490 0.00 0.00 +0.043 A ATOM 3 C UNK A 0 2.362 -0.062 0.115 0.00 0.00 +0.090 A ATOM 4 N UNK A 0 1.145 0.195 -0.464 0.00 0.00 -0.232 NA ATOM 5 C UNK A 0 0.323 0.457 0.530 0.00 0.00 +0.116 A ATOM 6 C UNK A 0 -1.121 0.829 0.426 0.00 0.00 +0.082 C ATOM 7 C UNK A 0 -1.972 -0.199 -0.350 0.00 0.00 +0.068 C ATOM 8 C UNK A 0 -3.399 0.125 0.158 0.00 0.00 +0.134 C ATOM 9 C UNK A 0 -4.430 -0.939 -0.135 0.00 0.00 +0.004 A ATOM 10 C UNK A 0 -5.442 -0.398 -0.932 0.00 0.00 +0.040 A ATOM 11 C UNK A 0 -6.521 -1.136 -1.368 0.00 0.00 +0.043 A ATOM 12 C UNK A 0 -6.571 -2.475 -0.978 0.00 0.00 +0.043 A ATOM 13 C UNK A 0 -5.565 -3.039 -0.173 0.00 0.00 +0.020 A ATOM 14 CL UNK A 0 -7.894 -3.453 -1.486 0.00 0.00 -0.083 Cl ATOM 15 N UNK A 0 -5.191 0.942 -1.187 0.00 0.00 -0.283 N ATOM 16 H UNK A 0 -5.776 1.561 -1.727 0.00 0.00 +0.155 HD ATOM 17 C UNK A 0 -4.482 -2.267 0.257 0.00 0.00 +0.009 A ATOM 18 N UNK A 0 -3.171 0.349 1.599 0.00 0.00 -0.281 NA ATOM 19 C UNK A 0 -4.014 1.368 -0.574 0.00 0.00 +0.243 C ATOM 20 O UNK A 0 -3.572 2.506 -0.624 0.00 0.00 -0.273 OA ATOM 21 C UNK A 0 -1.849 0.956 1.792 0.00 0.00 +0.071 C ATOM 22 C UNK A 0 -1.131 0.232 2.943 0.00 0.00 +0.041 C ATOM 23 C UNK A 0 0.338 0.625 3.005 0.00 0.00 +0.125 C ATOM 24 N UNK A 0 0.981 0.385 1.732 0.00 0.00 -0.327 N ATOM 25 C UNK A 0 2.291 0.056 1.502 0.00 0.00 +0.069 A ATOM 26 C UNK A 0 3.392 -0.150 2.339 0.00 0.00 +0.029 A ATOM 27 C UNK A 0 4.604 -0.485 1.721 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C UNK A 0 -1.803 -0.262 -1.861 0.00 0.00 -0.004 A ATOM 29 C UNK A 0 -1.915 -1.504 -2.508 0.00 0.00 +0.145 A ATOM 30 F UNK A 0 -2.158 -2.603 -1.775 0.00 0.00 -0.204 F ATOM 31 C UNK A 0 -1.785 -1.619 -3.892 0.00 0.00 +0.076 A ATOM 32 CL UNK A 0 -1.944 -3.151 -4.664 0.00 0.00 -0.081 Cl ATOM 33 C UNK A 0 -1.534 -0.488 -4.664 0.00 0.00 +0.023 A ATOM 34 C UNK A 0 -1.414 0.754 -4.043 0.00 0.00 +0.002 A ATOM 35 C UNK A 0 -1.548 0.867 -2.655 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O UNK A 0 6.003 -1.536 -1.412 0.00 0.00 -0.270 OA ATOM 37 C UNK A 0 5.989 -0.954 -0.333 0.00 0.00 +0.244 C ATOM 38 N SER A 1 7.142 -0.546 0.310 0.00 0.00 -0.304 N ATOM 39 H SER A 1 7.049 0.212 0.973 0.00 0.00 +0.149 HD BRANCH 38 40 ATOM 40 CA SER A 1 8.453 -0.720 -0.330 0.00 0.00 +0.124 C BRANCH 40 41 ATOM 41 C SER A 1 9.563 -0.785 0.730 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 O SER A 1 10.829 -1.033 0.136 0.00 0.00 -0.393 OA ATOM 43 H SER A 1 11.471 -1.154 0.858 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 CB SER A 1 8.737 0.393 -1.362 0.00 0.00 +0.180 C BRANCH 44 45 ATOM 45 OG SER A 1 7.711 0.515 -2.348 0.00 0.00 -0.393 OA ATOM 46 H SER A 1 7.224 -0.336 -2.382 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 38 40 ENDBRANCH 1 37 BRANCH 18 47 ATOM 47 C UNK A 0 -4.256 0.771 2.468 0.00 0.00 +0.089 C BRANCH 47 48 ATOM 48 C UNK A 0 -4.747 2.174 2.289 0.00 0.00 +0.003 C ATOM 49 C UNK A 0 -5.865 2.676 3.172 0.00 0.00 +0.005 C ATOM 50 C UNK A 0 -6.113 2.455 1.710 0.00 0.00 +0.005 C ENDBRANCH 47 48 ENDBRANCH 18 47 TORSDOF 9