REMARK Name = BDB031208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.866 0.183 -0.758 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -2.513 -0.324 -0.169 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.547 1.013 -1.636 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -3.885 0.908 -1.597 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 -4.632 1.701 -2.399 0.00 0.00 +0.147 A ATOM 6 C LIG 1 -4.035 2.606 -3.266 0.00 0.00 +0.099 A ATOM 7 CL LIG 1 -4.912 3.636 -4.325 0.00 0.00 -0.078 Cl ATOM 8 C LIG 1 -2.662 2.643 -3.245 0.00 0.00 +0.137 A ATOM 9 N LIG 1 -1.904 1.865 -2.447 0.00 0.00 -0.221 NA BRANCH 5 10 ATOM 10 N LIG 1 -6.048 1.591 -2.383 0.00 0.00 -0.298 N ATOM 11 H LIG 1 -6.460 2.534 -2.395 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 -6.861 0.634 -1.735 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -8.158 0.974 -1.298 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -8.978 -0.011 -0.710 0.00 0.00 +0.016 A ATOM 15 C LIG 1 -8.532 -1.325 -0.544 0.00 0.00 -0.050 A ATOM 16 C LIG 1 -9.431 -2.368 0.052 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -7.260 -1.664 -1.001 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -6.441 -0.697 -1.591 0.00 0.00 +0.024 A BRANCH 13 19 ATOM 19 P LIG 1 -8.778 2.627 -1.458 0.00 0.00 +0.112 P ATOM 20 O LIG 1 -7.799 3.625 -2.034 0.00 0.00 -0.317 OA ATOM 21 C LIG 1 -9.353 3.205 0.144 0.00 0.00 +0.086 C ATOM 22 C LIG 1 -10.277 2.604 -2.448 0.00 0.00 +0.086 C ENDBRANCH 13 19 ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 1 3 BRANCH 1 24 ATOM 23 C LIG 1 -0.205 -0.860 0.661 0.00 0.00 +0.143 A ATOM 24 C LIG 1 -0.515 -0.022 -0.437 0.00 0.00 +0.076 A ATOM 25 C LIG 1 0.541 0.561 -1.139 0.00 0.00 +0.029 A ATOM 26 C LIG 1 1.868 0.324 -0.768 0.00 0.00 +0.025 A ATOM 27 C LIG 1 2.180 -0.507 0.311 0.00 0.00 +0.033 A ATOM 28 C LIG 1 1.128 -1.090 1.028 0.00 0.00 +0.070 A BRANCH 27 29 ATOM 29 N LIG 1 3.533 -0.681 0.643 0.00 0.00 -0.330 N ATOM 30 C LIG 1 3.986 -2.080 0.697 0.00 0.00 +0.106 C ATOM 31 C LIG 1 5.373 -2.188 1.344 0.00 0.00 +0.038 C ATOM 32 C LIG 1 6.198 -0.910 1.099 0.00 0.00 +0.060 C ATOM 33 C LIG 1 5.467 0.267 1.797 0.00 0.00 +0.038 C ATOM 34 C LIG 1 3.941 0.132 1.789 0.00 0.00 +0.106 C BRANCH 32 35 ATOM 35 N LIG 1 7.605 -1.066 1.547 0.00 0.00 -0.297 NA ATOM 36 C LIG 1 8.371 -2.037 0.725 0.00 0.00 +0.100 C ATOM 37 C LIG 1 9.437 -1.409 -0.204 0.00 0.00 +0.099 C ATOM 38 N LIG 1 10.456 -0.629 0.524 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 11.118 0.315 -0.372 0.00 0.00 +0.105 C ATOM 40 C LIG 1 9.873 0.040 1.702 0.00 0.00 +0.099 C ATOM 41 C LIG 1 8.338 0.217 1.635 0.00 0.00 +0.100 C ENDBRANCH 32 35 ENDBRANCH 27 29 BRANCH 23 43 ATOM 42 C LIG 1 -1.049 -2.192 2.457 0.00 0.00 +0.277 C ATOM 43 O LIG 1 -1.300 -1.398 1.305 0.00 0.00 -0.493 OA ENDBRANCH 23 43 ENDBRANCH 1 24 TORSDOF 8