REMARK Name = BDB047982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.622 0.516 -0.911 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.429 1.113 0.070 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.827 1.746 1.163 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.448 1.808 1.311 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.367 1.232 0.330 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.756 1.352 0.548 0.00 0.00 +0.134 A ATOM 7 N LIG 1 2.257 1.947 1.645 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.375 2.455 2.510 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.045 2.420 2.391 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.234 0.577 -0.777 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.505 -0.764 -2.930 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.280 -0.095 -1.946 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.655 0.836 -0.423 0.00 0.00 -0.297 N ATOM 14 H LIG 1 2.411 1.220 -1.332 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 4.040 0.639 -0.297 0.00 0.00 +0.069 A ATOM 16 C LIG 1 4.855 0.505 -1.407 0.00 0.00 +0.139 A ATOM 17 N LIG 1 6.178 0.242 -1.369 0.00 0.00 -0.221 NA ATOM 18 C LIG 1 6.725 0.080 -0.163 0.00 0.00 +0.222 A ATOM 19 N LIG 1 6.038 0.138 0.987 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 4.712 0.406 0.888 0.00 0.00 +0.139 A BRANCH 18 21 ATOM 21 N LIG 1 8.073 -0.192 0.004 0.00 0.00 -0.250 N ATOM 22 H LIG 1 8.327 -0.272 0.975 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 9.015 -0.256 -0.990 0.00 0.00 +0.250 C ATOM 24 O LIG 1 8.851 -0.040 -2.184 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 10.391 -0.593 -0.525 0.00 0.00 +0.038 A ATOM 26 C LIG 1 11.477 -0.030 -1.206 0.00 0.00 +0.033 A ATOM 27 C LIG 1 12.776 -0.326 -0.798 0.00 0.00 +0.042 A ATOM 28 CL LIG 1 14.113 0.375 -1.624 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 13.003 -1.186 0.276 0.00 0.00 +0.020 A ATOM 30 C LIG 1 11.923 -1.763 0.945 0.00 0.00 +0.002 A ATOM 31 C LIG 1 10.617 -1.472 0.545 0.00 0.00 +0.013 A ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 -3.783 1.027 -0.130 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.646 1.516 0.893 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -6.099 1.261 0.492 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -6.391 -0.237 0.329 0.00 0.00 +0.087 C BRANCH 35 36 ATOM 36 N LIG 1 -7.791 -0.504 -0.043 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 -7.977 -1.901 -0.443 0.00 0.00 +0.084 C ATOM 38 C LIG 1 -9.351 -2.092 -1.094 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -10.460 -1.286 -0.416 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -10.061 -0.894 0.998 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -8.743 -0.106 1.008 0.00 0.00 +0.084 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10