REMARK Name = BDB004177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.473 0.150 -0.052 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.978 0.427 -0.029 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 3.377 1.904 0.098 0.00 0.00 +0.002 C BRANCH 3 4 ATOM 4 C LIG 1 2.775 2.848 -0.949 0.00 0.00 +0.019 C BRANCH 4 5 ATOM 5 C LIG 1 3.106 2.486 -2.396 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 N LIG 1 4.496 2.715 -2.718 0.00 0.00 -0.313 N ATOM 7 H LIG 1 5.195 2.023 -2.445 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 4.944 3.894 -3.271 0.00 0.00 +0.251 C ATOM 9 O LIG 1 4.205 4.841 -3.540 0.00 0.00 -0.272 OA BRANCH 8 10 ATOM 10 C LIG 1 6.450 3.960 -3.527 0.00 0.00 +0.324 C BRANCH 10 11 ATOM 11 O LIG 1 7.072 2.693 -3.331 0.00 0.00 -0.482 OA BRANCH 11 12 ATOM 12 C LIG 1 8.416 2.708 -3.062 0.00 0.00 +0.130 A ATOM 13 C LIG 1 8.928 1.693 -2.227 0.00 0.00 +0.045 A ATOM 14 C LIG 1 10.312 1.670 -1.968 0.00 0.00 +0.014 A ATOM 15 C LIG 1 11.165 2.616 -2.538 0.00 0.00 +0.001 A ATOM 16 C LIG 1 10.649 3.595 -3.382 0.00 0.00 +0.004 A ATOM 17 C LIG 1 9.281 3.641 -3.647 0.00 0.00 +0.046 A BRANCH 13 18 ATOM 18 C LIG 1 8.054 0.708 -1.605 0.00 0.00 +0.116 A ATOM 19 N LIG 1 6.721 0.912 -1.349 0.00 0.00 -0.129 NA ATOM 20 N LIG 1 6.241 -0.170 -0.759 0.00 0.00 -0.064 NA ATOM 21 N LIG 1 7.247 -1.055 -0.639 0.00 0.00 -0.239 N ATOM 22 C LIG 1 8.406 -0.549 -1.156 0.00 0.00 +0.139 A BRANCH 21 23 ATOM 23 C LIG 1 7.007 -2.288 0.098 0.00 0.00 +0.195 C ATOM 24 C LIG 1 7.934 -3.407 -0.339 0.00 0.00 +0.244 C ATOM 25 O LIG 1 7.961 -3.806 -1.506 0.00 0.00 -0.273 OA ATOM 26 N LIG 1 8.777 -4.004 0.558 0.00 0.00 -0.255 N ATOM 27 H LIG 1 9.311 -4.650 -0.018 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 9.696 -3.256 1.241 0.00 0.00 +0.219 C ATOM 29 O LIG 1 10.876 -3.264 0.898 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 9.209 -2.571 2.493 0.00 0.00 +0.096 C ATOM 31 C LIG 1 8.148 -1.512 2.270 0.00 0.00 +0.012 C ATOM 32 C LIG 1 6.884 -2.057 1.611 0.00 0.00 +0.037 C ENDBRANCH 21 23 ENDBRANCH 13 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 0.770 0.502 1.259 0.00 0.00 +0.002 C BRANCH 33 34 ATOM 34 C LIG 1 -0.748 0.411 1.103 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 -1.472 0.705 2.416 0.00 0.00 +0.104 C BRANCH 35 37 ATOM 36 C LIG 1 -3.826 0.167 1.846 0.00 0.00 +0.215 C ATOM 37 N LIG 1 -2.850 1.081 2.188 0.00 0.00 -0.315 N ATOM 38 H LIG 1 -3.077 2.066 2.162 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -3.622 -1.038 1.747 0.00 0.00 -0.276 OA BRANCH 36 40 ATOM 40 C LIG 1 -5.145 0.828 1.512 0.00 0.00 +0.130 C BRANCH 40 48 ATOM 41 C LIG 1 -10.099 -5.041 0.012 0.00 0.00 +0.052 C ATOM 42 C LIG 1 -9.503 -3.784 0.556 0.00 0.00 -0.008 A ATOM 43 C LIG 1 -9.291 -2.575 -0.094 0.00 0.00 -0.029 A ATOM 44 C LIG 1 -9.629 -2.343 -1.538 0.00 0.00 +0.045 C ATOM 45 C LIG 1 -8.706 -1.583 0.800 0.00 0.00 +0.035 A ATOM 46 C LIG 1 -8.491 -0.157 0.496 0.00 0.00 +0.076 C ATOM 47 N LIG 1 -7.419 0.490 0.799 0.00 0.00 -0.271 NA ATOM 48 C LIG 1 -6.300 -0.176 1.476 0.00 0.00 +0.183 C ATOM 49 C LIG 1 -6.715 -0.592 2.853 0.00 0.00 +0.163 A ATOM 50 N LIG 1 -7.670 -1.574 3.056 0.00 0.00 -0.275 N ATOM 51 C LIG 1 -7.652 -1.779 4.429 0.00 0.00 +0.135 A ATOM 52 C LIG 1 -8.521 -2.703 5.192 0.00 0.00 +0.088 C ATOM 53 N LIG 1 -6.797 -0.942 4.989 0.00 0.00 -0.134 NA ATOM 54 N LIG 1 -6.214 -0.199 4.005 0.00 0.00 -0.132 NA ATOM 55 C LIG 1 -8.405 -2.164 2.022 0.00 0.00 +0.097 A ATOM 56 S LIG 1 -8.955 -3.751 2.170 0.00 0.00 -0.075 S BRANCH 46 57 ATOM 57 C LIG 1 -9.595 0.608 -0.157 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -10.936 0.371 0.175 0.00 0.00 +0.011 A ATOM 59 C LIG 1 -11.947 1.124 -0.426 0.00 0.00 +0.020 A ATOM 60 C LIG 1 -11.620 2.118 -1.348 0.00 0.00 +0.041 A ATOM 61 CL LIG 1 -12.869 3.051 -2.081 0.00 0.00 -0.084 Cl ATOM 62 C LIG 1 -10.289 2.369 -1.674 0.00 0.00 +0.020 A ATOM 63 C LIG 1 -9.275 1.618 -1.073 0.00 0.00 +0.011 A ENDBRANCH 46 57 ENDBRANCH 40 48 ENDBRANCH 36 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 17