REMARK Name = BDB016840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.845 -1.505 -0.581 0.00 0.00 -0.252 N ATOM 2 C LIG 1 -2.286 -0.107 -0.677 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.840 -0.400 -0.587 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.584 -1.720 -0.388 0.00 0.00 +0.150 A ATOM 5 N LIG 1 0.740 -1.972 -0.298 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 1.316 -0.788 -0.458 0.00 0.00 +0.138 A ATOM 7 N LIG 1 0.367 0.222 -0.674 0.00 0.00 -0.323 N ATOM 8 C LIG 1 -1.812 -2.472 -0.357 0.00 0.00 +0.272 C ATOM 9 O LIG 1 -1.903 -3.679 -0.202 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 -7.387 0.086 -1.843 0.00 0.00 +0.047 C ATOM 11 C LIG 1 -6.484 -1.013 -1.345 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -6.981 -2.312 -1.017 0.00 0.00 +0.164 A ATOM 13 N LIG 1 -6.078 -3.267 -0.590 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -6.833 -4.398 -0.365 0.00 0.00 +0.135 A ATOM 15 N LIG 1 -8.097 -4.139 -0.636 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 -6.280 -5.687 0.106 0.00 0.00 +0.088 C ATOM 17 C LIG 1 -4.716 -3.030 -0.444 0.00 0.00 +0.118 A ATOM 18 C LIG 1 -4.200 -1.814 -0.723 0.00 0.00 +0.055 A ATOM 19 N LIG 1 -8.190 -2.830 -1.046 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 -5.153 -0.798 -1.203 0.00 0.00 +0.032 A ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 C LIG 1 2.711 -0.498 -0.453 0.00 0.00 -0.006 C ATOM 22 C LIG 1 3.586 -0.630 -1.678 0.00 0.00 +0.057 C ATOM 23 C LIG 1 5.061 -0.780 -1.321 0.00 0.00 +0.116 C ATOM 24 N LIG 1 5.455 0.177 -0.296 0.00 0.00 -0.263 N ATOM 25 C LIG 1 6.725 0.727 -0.356 0.00 0.00 +0.403 C ATOM 26 O LIG 1 7.476 0.617 -1.318 0.00 0.00 -0.226 OA ATOM 27 C LIG 1 4.711 0.147 0.954 0.00 0.00 +0.138 C ATOM 28 C LIG 1 3.263 -0.171 0.734 0.00 0.00 -0.001 C BRANCH 25 29 ATOM 29 O LIG 1 7.046 1.410 0.778 0.00 0.00 -0.448 OA BRANCH 29 30 ATOM 30 C LIG 1 8.352 2.016 0.813 0.00 0.00 +0.172 C ATOM 31 C LIG 1 9.382 0.985 1.258 0.00 0.00 +0.052 C ATOM 32 C LIG 1 8.282 3.171 1.805 0.00 0.00 +0.052 C ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 6 21 BRANCH 2 33 ATOM 33 C LIG 1 -2.779 0.795 0.446 0.00 0.00 -0.021 A ATOM 34 C LIG 1 -2.672 0.416 1.797 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -3.130 1.257 2.815 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -3.700 2.485 2.495 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -4.259 3.522 3.747 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -3.818 2.880 1.165 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -3.360 2.041 0.146 0.00 0.00 +0.007 A ENDBRANCH 2 33 BRANCH 7 40 ATOM 40 C LIG 1 0.652 1.627 -0.952 0.00 0.00 +0.083 C ATOM 41 C LIG 1 0.511 2.498 0.295 0.00 0.00 +0.030 C ATOM 42 C LIG 1 -0.149 2.185 -2.129 0.00 0.00 +0.030 C ENDBRANCH 7 40 TORSDOF 6