REMARK Name = BDB050510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.750 -3.109 0.735 0.00 0.00 -0.299 N ATOM 2 H LIG 1 -1.801 -3.349 0.980 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -3.227 -2.036 1.446 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -2.288 -1.050 1.700 0.00 0.00 -0.281 N ATOM 5 C LIG 1 -1.110 -0.810 0.837 0.00 0.00 +0.149 C ATOM 6 C LIG 1 -1.291 0.495 0.132 0.00 0.00 +0.033 A ATOM 7 C LIG 1 -0.620 1.050 -0.987 0.00 0.00 +0.152 A ATOM 8 N LIG 1 -1.178 2.215 -1.340 0.00 0.00 -0.155 NA ATOM 9 N LIG 1 -2.140 2.446 -0.422 0.00 0.00 -0.263 N ATOM 10 C LIG 1 -2.251 1.430 0.478 0.00 0.00 +0.048 A ATOM 11 C LIG 1 -3.225 1.255 1.593 0.00 0.00 +0.074 C ATOM 12 C LIG 1 -2.722 0.109 2.499 0.00 0.00 +0.116 C ATOM 13 O LIG 1 -4.388 -1.972 1.840 0.00 0.00 -0.253 OA ENDROOT BRANCH 7 14 ATOM 14 N LIG 1 0.394 0.430 -1.657 0.00 0.00 -0.283 N ATOM 15 C LIG 1 1.649 0.015 -1.132 0.00 0.00 +0.039 A ATOM 16 C LIG 1 2.552 -0.735 -1.911 0.00 0.00 -0.025 A ATOM 17 C LIG 1 3.782 -1.149 -1.370 0.00 0.00 +0.014 A ATOM 18 C LIG 1 4.144 -0.836 -0.053 0.00 0.00 -0.006 A ATOM 19 C LIG 1 3.261 -0.090 0.740 0.00 0.00 +0.027 A ATOM 20 C LIG 1 2.268 -1.050 -3.358 0.00 0.00 +0.038 C ATOM 21 C LIG 1 0.822 -0.776 -3.736 0.00 0.00 +0.024 C ATOM 22 C LIG 1 2.040 0.339 0.180 0.00 0.00 +0.033 A ATOM 23 C LIG 1 0.374 0.543 -3.123 0.00 0.00 +0.113 C BRANCH 18 24 ATOM 24 C LIG 1 5.431 -1.284 0.438 0.00 0.00 +0.020 A ATOM 25 C LIG 1 5.821 -2.604 0.506 0.00 0.00 +0.116 A ATOM 26 N LIG 1 7.085 -2.599 1.020 0.00 0.00 -0.274 N ATOM 27 C LIG 1 7.924 -3.743 1.280 0.00 0.00 +0.172 C ATOM 28 N LIG 1 7.544 -1.365 1.299 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 6.542 -0.564 0.930 0.00 0.00 +0.142 A ENDBRANCH 18 24 BRANCH 19 30 ATOM 30 C LIG 1 3.583 0.291 2.163 0.00 0.00 +0.372 C ATOM 31 F LIG 1 4.434 1.351 2.238 0.00 0.00 -0.204 F ATOM 32 F LIG 1 2.478 0.659 2.879 0.00 0.00 -0.204 F ENDBRANCH 19 30 ENDBRANCH 7 14 BRANCH 9 33 ATOM 33 C LIG 1 -2.899 3.687 -0.523 0.00 0.00 +0.112 C ATOM 34 C LIG 1 -4.403 3.470 -0.682 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -5.109 4.806 -0.897 0.00 0.00 +0.162 C ATOM 36 O LIG 1 -4.436 5.908 -0.286 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 -3.774 5.562 0.925 0.00 0.00 +0.162 C ATOM 38 C LIG 1 -2.585 4.659 0.623 0.00 0.00 +0.055 C ENDBRANCH 9 33 BRANCH 1 40 ATOM 39 C LIG 1 -3.004 -5.175 -0.550 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -3.626 -4.229 0.458 0.00 0.00 +0.102 C ENDBRANCH 1 40 TORSDOF 5