REMARK Name = BDB037970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.071 -2.933 -1.492 0.00 0.00 -0.295 N ATOM 2 C LIG 1 1.801 -2.033 -0.414 0.00 0.00 +0.141 C ATOM 3 C LIG 1 0.377 -1.864 -0.969 0.00 0.00 +0.153 C ATOM 4 C LIG 1 0.693 -3.095 -1.836 0.00 0.00 +0.141 C ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 5.303 -2.142 -2.852 0.00 0.00 +0.147 A ATOM 6 C LIG 1 5.226 -2.706 -4.121 0.00 0.00 +0.099 A ATOM 7 CL LIG 1 6.521 -2.662 -5.252 0.00 0.00 -0.078 Cl ATOM 8 C LIG 1 4.047 -3.334 -4.439 0.00 0.00 +0.137 A ATOM 9 N LIG 1 2.998 -3.417 -3.599 0.00 0.00 -0.221 NA ATOM 10 C LIG 1 3.137 -2.848 -2.390 0.00 0.00 +0.220 A ATOM 11 N LIG 1 4.257 -2.211 -2.003 0.00 0.00 -0.198 NA BRANCH 5 12 ATOM 12 N LIG 1 6.487 -1.446 -2.489 0.00 0.00 -0.298 N ATOM 13 H LIG 1 7.296 -1.895 -2.909 0.00 0.00 +0.154 HD BRANCH 12 22 ATOM 14 C LIG 1 10.367 1.473 1.236 0.00 0.00 +0.186 A ATOM 15 C LIG 1 9.346 1.987 2.226 0.00 0.00 +0.293 A ATOM 16 O LIG 1 9.733 2.654 3.188 0.00 0.00 -0.264 OA ATOM 17 N LIG 1 8.007 1.678 2.002 0.00 0.00 -0.308 N ATOM 18 C LIG 1 7.020 2.177 2.948 0.00 0.00 +0.152 C ATOM 19 C LIG 1 7.587 0.893 0.890 0.00 0.00 +0.052 A ATOM 20 C LIG 1 8.546 0.411 -0.006 0.00 0.00 +0.004 A ATOM 21 C LIG 1 8.156 -0.371 -1.108 0.00 0.00 +0.033 A ATOM 22 C LIG 1 6.812 -0.706 -1.335 0.00 0.00 +0.033 A ATOM 23 C LIG 1 5.865 -0.188 -0.454 0.00 0.00 +0.025 A ATOM 24 C LIG 1 6.242 0.589 0.651 0.00 0.00 +0.028 A ATOM 25 C LIG 1 9.958 0.728 0.196 0.00 0.00 +0.061 A BRANCH 14 26 ATOM 26 O LIG 1 11.675 1.831 1.504 0.00 0.00 -0.479 OA BRANCH 26 27 ATOM 27 C LIG 1 12.703 1.346 0.658 0.00 0.00 +0.303 C BRANCH 27 29 ATOM 28 C LIG 1 14.282 1.976 2.611 0.00 0.00 +0.089 C ATOM 29 C LIG 1 14.053 1.865 1.127 0.00 0.00 +0.167 C ATOM 30 O LIG 1 14.951 2.120 0.321 0.00 0.00 -0.294 OA ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 14 26 ENDBRANCH 12 22 ENDBRANCH 5 12 ENDBRANCH 1 10 BRANCH 3 31 ATOM 31 O LIG 1 -0.703 -1.985 -0.010 0.00 0.00 -0.370 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.029 -1.857 -0.533 0.00 0.00 +0.122 C ATOM 33 C LIG 1 -2.439 -0.383 -0.543 0.00 0.00 +0.050 C ATOM 34 C LIG 1 -3.796 -0.131 0.113 0.00 0.00 +0.107 C ATOM 35 N LIG 1 -4.769 -1.133 -0.333 0.00 0.00 -0.330 N ATOM 36 C LIG 1 -4.402 -2.549 -0.143 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -2.958 -2.707 0.321 0.00 0.00 +0.050 C BRANCH 35 38 ATOM 38 C LIG 1 -6.139 -0.844 -0.287 0.00 0.00 +0.030 A ATOM 39 C LIG 1 -6.654 0.264 0.409 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -8.019 0.488 0.387 0.00 0.00 +0.051 A ATOM 41 C LIG 1 -8.810 1.547 1.007 0.00 0.00 +0.255 C ATOM 42 N LIG 1 -10.120 1.296 0.696 0.00 0.00 -0.222 N ATOM 43 C LIG 1 -10.236 0.209 -0.128 0.00 0.00 +0.254 C ATOM 44 O LIG 1 -11.228 -0.249 -0.661 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 -8.345 2.455 1.670 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 -8.889 -0.331 -0.300 0.00 0.00 +0.050 A ATOM 47 C LIG 1 -8.442 -1.423 -1.005 0.00 0.00 +0.015 A ATOM 48 C LIG 1 -7.062 -1.670 -0.990 0.00 0.00 +0.024 A BRANCH 42 49 ATOM 49 C LIG 1 -11.194 2.226 1.008 0.00 0.00 +0.171 C ATOM 50 C LIG 1 -11.479 3.101 -0.218 0.00 0.00 +0.240 C ATOM 51 O LIG 1 -10.674 3.290 -1.128 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 -12.699 3.738 -0.225 0.00 0.00 -0.255 N ATOM 53 H LIG 1 -12.887 4.321 -1.030 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 -13.757 3.538 0.628 0.00 0.00 +0.219 C ATOM 55 O LIG 1 -14.830 4.106 0.450 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 -13.505 2.639 1.817 0.00 0.00 +0.098 C ATOM 57 C LIG 1 -12.482 1.562 1.488 0.00 0.00 +0.041 C ENDBRANCH 42 49 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 3 31 TORSDOF 10