REMARK Name = BDB005436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.747 -0.727 0.460 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.507 -1.221 0.072 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.415 -0.347 0.586 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.875 -0.140 0.699 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.899 1.078 1.573 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.589 1.533 1.904 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.237 2.475 2.596 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.704 0.595 1.260 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.629 0.395 1.162 0.00 0.00 -0.222 NA ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -3.608 0.023 -0.633 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -3.378 1.057 -1.574 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -2.361 2.151 -1.383 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -4.129 1.082 -2.769 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -5.091 0.112 -3.037 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.987 0.171 -4.504 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -5.328 -0.904 -2.125 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.595 -0.947 -0.938 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 5 18 ATOM 18 C LIG 1 -4.106 1.647 2.087 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -4.121 2.916 2.685 0.00 0.00 +0.043 A ATOM 20 C LIG 1 -5.308 3.467 3.179 0.00 0.00 +0.043 A ATOM 21 CL LIG 1 -5.293 5.034 3.893 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 -6.506 2.767 3.092 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -6.514 1.508 2.507 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -5.326 0.955 2.013 0.00 0.00 +0.023 A ENDBRANCH 5 18 BRANCH 1 26 ATOM 25 C LIG 1 2.437 -2.569 0.708 0.00 0.00 +0.131 A ATOM 26 C LIG 1 2.037 -1.342 0.150 0.00 0.00 +0.060 A ATOM 27 C LIG 1 2.921 -0.664 -0.697 0.00 0.00 +0.028 A ATOM 28 C LIG 1 4.167 -1.225 -0.997 0.00 0.00 +0.038 A ATOM 29 C LIG 1 4.530 -2.477 -0.492 0.00 0.00 +0.016 A ATOM 30 C LIG 1 3.662 -3.150 0.366 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.096 -0.527 -1.905 0.00 0.00 +0.247 C ATOM 32 N LIG 1 5.686 0.657 -1.480 0.00 0.00 -0.293 N ATOM 33 C LIG 1 6.399 1.471 -2.467 0.00 0.00 +0.136 C ATOM 34 C LIG 1 7.586 2.205 -1.839 0.00 0.00 +0.179 C ATOM 35 O LIG 1 7.173 2.969 -0.695 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 6.621 2.103 0.307 0.00 0.00 +0.179 C ATOM 37 C LIG 1 5.394 1.349 -0.216 0.00 0.00 +0.136 C ATOM 38 O LIG 1 5.312 -1.051 -2.995 0.00 0.00 -0.270 OA ENDBRANCH 28 31 BRANCH 25 40 ATOM 39 C LIG 1 1.829 -2.868 2.900 0.00 0.00 +0.277 C ATOM 40 O LIG 1 1.608 -3.274 1.546 0.00 0.00 -0.494 OA ENDBRANCH 25 40 ENDBRANCH 1 26 BRANCH 2 41 ATOM 41 C LIG 1 -0.736 -2.426 -0.720 0.00 0.00 +0.083 C ATOM 42 C LIG 1 -1.721 -3.392 -0.063 0.00 0.00 +0.030 C ATOM 43 C LIG 1 -1.109 -2.109 -2.166 0.00 0.00 +0.030 C ENDBRANCH 2 41 TORSDOF 6