REMARK Name = BDB021117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.458 2.578 0.889 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -0.381 1.870 1.371 0.00 0.00 -0.313 N ATOM 3 H LIG 1 -0.600 0.953 1.761 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.378 3.410 -0.011 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.776 2.229 1.542 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -7.230 -0.192 -4.421 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -6.511 -0.127 -3.112 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -6.804 0.655 -2.003 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -7.938 1.639 -1.962 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -5.882 0.394 -0.905 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -5.994 0.913 0.469 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -4.999 1.380 1.143 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -3.655 1.449 0.562 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -3.134 0.065 0.321 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -3.708 -0.774 -0.620 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -2.845 -1.862 -0.667 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -3.010 -3.086 -1.486 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -1.873 -1.691 0.208 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -2.061 -0.497 0.836 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -4.874 -0.459 -1.327 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -5.121 -1.083 -2.873 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -7.326 0.857 1.146 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -8.210 -0.209 0.928 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -9.444 -0.241 1.583 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -9.790 0.783 2.463 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -11.310 0.742 3.264 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -8.910 1.837 2.701 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -7.675 1.871 2.048 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 0.900 1.944 0.697 0.00 0.00 +0.132 C BRANCH 29 30 ATOM 30 C LIG 1 1.991 1.210 1.481 0.00 0.00 +0.178 C BRANCH 30 31 ATOM 31 O LIG 1 1.613 -0.116 1.868 0.00 0.00 -0.375 OA BRANCH 31 32 ATOM 32 C LIG 1 1.481 -1.065 0.802 0.00 0.00 +0.200 C BRANCH 32 33 ATOM 33 C LIG 1 2.826 -1.538 0.242 0.00 0.00 +0.257 C BRANCH 33 34 ATOM 34 O LIG 1 3.485 -2.393 1.191 0.00 0.00 -0.489 OA BRANCH 34 35 ATOM 35 C LIG 1 4.495 -1.769 1.857 0.00 0.00 +0.133 A ATOM 36 C LIG 1 5.708 -1.430 1.289 0.00 0.00 +0.091 A ATOM 37 C LIG 1 6.221 -1.547 -0.078 0.00 0.00 +0.258 C ATOM 38 N LIG 1 7.506 -1.068 -0.062 0.00 0.00 -0.222 N ATOM 39 C LIG 1 7.845 -0.587 1.171 0.00 0.00 +0.255 C ATOM 40 O LIG 1 8.860 -0.013 1.519 0.00 0.00 -0.270 OA ATOM 41 O LIG 1 5.599 -1.967 -1.035 0.00 0.00 -0.269 OA ATOM 42 C LIG 1 6.708 -0.848 2.050 0.00 0.00 +0.053 A ATOM 43 C LIG 1 6.560 -0.580 3.399 0.00 0.00 +0.014 A ATOM 44 C LIG 1 5.346 -0.935 3.990 0.00 0.00 +0.004 A ATOM 45 C LIG 1 4.326 -1.535 3.226 0.00 0.00 +0.046 A BRANCH 38 46 ATOM 46 C LIG 1 8.270 -0.844 -1.280 0.00 0.00 +0.171 C ATOM 47 C LIG 1 8.113 0.623 -1.700 0.00 0.00 +0.240 C ATOM 48 O LIG 1 7.152 1.324 -1.384 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 9.091 1.113 -2.535 0.00 0.00 -0.255 N ATOM 50 H LIG 1 8.977 2.071 -2.835 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 10.229 0.477 -2.967 0.00 0.00 +0.219 C ATOM 52 O LIG 1 11.013 1.036 -3.728 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 10.416 -0.956 -2.521 0.00 0.00 +0.098 C ATOM 54 C LIG 1 9.749 -1.210 -1.177 0.00 0.00 +0.041 C ENDBRANCH 38 46 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 11