REMARK Name = BDB021111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.500 -1.648 0.066 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.862 -2.297 -0.047 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -1.782 -1.645 -0.601 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -2.007 -0.822 -1.163 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.794 -2.985 0.968 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.168 -2.084 -0.777 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -8.098 2.866 3.850 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -7.486 2.219 2.648 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -7.879 1.057 1.998 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -9.031 0.209 2.450 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -7.035 0.780 0.841 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -7.260 -0.266 -0.172 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -6.327 -1.020 -0.640 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -4.947 -0.918 -0.162 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -4.370 0.410 -0.550 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -4.856 1.599 -0.031 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -3.954 2.552 -0.489 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -4.028 4.015 -0.268 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -3.038 1.970 -1.240 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -3.309 0.638 -1.294 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -5.980 1.678 0.800 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -6.103 2.917 1.938 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -8.638 -0.440 -0.727 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -9.489 0.657 -0.930 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.766 0.461 -1.466 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -11.186 -0.824 -1.809 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -12.757 -1.060 -2.467 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -10.341 -1.917 -1.626 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -9.064 -1.725 -1.091 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 0.636 -1.199 -0.849 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 0.815 -2.024 -2.131 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 1.023 -3.532 -1.954 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 2.475 -3.985 -1.767 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 3.110 -3.607 -0.426 0.00 0.00 +0.003 C BRANCH 34 35 ATOM 35 C LIG 1 4.150 -2.494 -0.565 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 4.757 -2.127 0.789 0.00 0.00 +0.229 C BRANCH 36 37 ATOM 37 O LIG 1 5.821 -1.190 0.630 0.00 0.00 -0.491 OA BRANCH 37 38 ATOM 38 C LIG 1 5.554 0.143 0.595 0.00 0.00 +0.133 A ATOM 39 C LIG 1 6.636 1.000 0.466 0.00 0.00 +0.091 A ATOM 40 C LIG 1 8.075 0.736 0.346 0.00 0.00 +0.258 C ATOM 41 N LIG 1 8.697 1.952 0.257 0.00 0.00 -0.222 N ATOM 42 C LIG 1 7.797 2.980 0.294 0.00 0.00 +0.255 C ATOM 43 O LIG 1 8.000 4.179 0.265 0.00 0.00 -0.270 OA ATOM 44 O LIG 1 8.599 -0.361 0.305 0.00 0.00 -0.269 OA ATOM 45 C LIG 1 6.475 2.376 0.423 0.00 0.00 +0.053 A ATOM 46 C LIG 1 5.237 2.980 0.503 0.00 0.00 +0.014 A ATOM 47 C LIG 1 4.131 2.140 0.629 0.00 0.00 +0.004 A ATOM 48 C LIG 1 4.288 0.737 0.675 0.00 0.00 +0.046 A BRANCH 41 49 ATOM 49 C LIG 1 10.130 2.150 0.082 0.00 0.00 +0.171 C ATOM 50 C LIG 1 10.560 1.538 -1.251 0.00 0.00 +0.240 C ATOM 51 O LIG 1 9.971 1.760 -2.309 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 11.640 0.694 -1.224 0.00 0.00 -0.255 N ATOM 53 H LIG 1 11.904 0.307 -2.120 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 12.049 -0.063 -0.156 0.00 0.00 +0.219 C ATOM 55 O LIG 1 12.807 -1.017 -0.320 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 11.481 0.287 1.196 0.00 0.00 +0.098 C ATOM 57 C LIG 1 10.995 1.724 1.268 0.00 0.00 +0.041 C ENDBRANCH 41 49 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 14