REMARK Name = BDB004146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.952 0.178 -2.549 0.00 0.00 +0.215 C ATOM 2 N LIG 1 -3.036 0.782 -3.383 0.00 0.00 -0.315 N ATOM 3 H LIG 1 -3.128 1.771 -3.577 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -3.920 -1.012 -2.254 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -5.055 1.113 -2.099 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -8.784 -2.943 3.435 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -8.087 -1.840 2.705 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -8.563 -1.052 1.666 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -9.926 -1.216 1.060 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -7.577 -0.061 1.251 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -7.796 1.040 0.297 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -6.962 1.363 -0.632 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -5.711 0.614 -0.807 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -4.823 0.829 0.379 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -5.157 0.337 1.629 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -4.028 0.590 2.399 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -3.861 0.295 3.841 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -3.134 1.233 1.671 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -3.633 1.389 0.412 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -6.380 -0.279 1.915 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -6.479 -1.452 3.120 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -9.037 1.863 0.436 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -9.573 2.164 1.696 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -10.727 2.947 1.796 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -11.336 3.437 0.641 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -12.758 4.398 0.769 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -10.799 3.159 -0.614 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -9.645 2.377 -0.717 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 -1.887 0.081 -3.917 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 -0.572 0.750 -3.515 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 -0.296 0.662 -2.011 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 0.969 1.414 -1.583 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 2.274 0.952 -2.237 0.00 0.00 +0.005 C BRANCH 33 34 ATOM 34 C LIG 1 2.638 -0.497 -1.905 0.00 0.00 +0.035 C BRANCH 34 35 ATOM 35 C LIG 1 3.947 -0.899 -2.542 0.00 0.00 -0.047 A ATOM 36 C LIG 1 5.165 -0.586 -1.921 0.00 0.00 +0.016 A ATOM 37 C LIG 1 6.375 -0.951 -2.522 0.00 0.00 +0.037 A ATOM 38 C LIG 1 6.380 -1.587 -3.766 0.00 0.00 +0.013 A ATOM 39 C LIG 1 5.172 -1.895 -4.391 0.00 0.00 +0.001 A ATOM 40 C LIG 1 3.963 -1.556 -3.780 0.00 0.00 +0.003 A BRANCH 37 41 ATOM 41 C LIG 1 7.673 -0.614 -1.896 0.00 0.00 +0.247 C ATOM 42 N LIG 1 7.909 -1.010 -0.592 0.00 0.00 -0.297 N ATOM 43 C LIG 1 9.166 -0.679 0.059 0.00 0.00 +0.124 C ATOM 44 C LIG 1 9.018 -1.173 1.507 0.00 0.00 +0.064 C ATOM 45 C LIG 1 8.357 -0.084 2.363 0.00 0.00 +0.227 C ATOM 46 O LIG 1 7.272 -0.230 2.923 0.00 0.00 -0.275 OA ATOM 47 N LIG 1 9.000 1.125 2.426 0.00 0.00 -0.256 N ATOM 48 H LIG 1 8.320 1.844 2.657 0.00 0.00 +0.157 HD ATOM 49 C LIG 1 10.007 1.345 3.322 0.00 0.00 +0.219 C ATOM 50 O LIG 1 9.973 2.361 4.017 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 11.076 0.300 3.526 0.00 0.00 +0.096 C ATOM 52 C LIG 1 11.389 -0.563 2.315 0.00 0.00 +0.010 C ATOM 53 C LIG 1 10.343 -1.656 2.111 0.00 0.00 +0.018 C ATOM 54 C LIG 1 8.056 -2.372 1.320 0.00 0.00 +0.036 C ATOM 55 C LIG 1 7.103 -1.907 0.224 0.00 0.00 +0.109 C ATOM 56 O LIG 1 8.507 -0.007 -2.563 0.00 0.00 -0.270 OA ENDBRANCH 37 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 11