REMARK Name = BDB040938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.806 1.585 1.045 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -2.353 1.267 -0.206 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.720 0.496 -1.164 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.641 0.363 -2.227 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.782 1.006 -1.961 0.00 0.00 -0.174 NA ATOM 6 C LIG 1 -2.480 -0.382 -3.499 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.340 -0.029 -0.995 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.399 0.817 0.060 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.583 1.569 -0.753 0.00 0.00 -0.247 N ATOM 10 C LIG 1 -0.484 1.161 1.287 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.009 1.137 2.422 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.466 -1.517 -0.681 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -1.197 -2.021 0.410 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.250 -3.394 0.661 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -0.569 -4.273 -0.170 0.00 0.00 +0.123 A ATOM 16 F LIG 1 -0.620 -5.588 0.076 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.167 -3.805 -1.249 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.221 -2.434 -1.502 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 8 19 ATOM 19 N LIG 1 1.653 0.223 0.533 0.00 0.00 -0.299 N ATOM 20 H LIG 1 1.775 0.200 1.542 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 2.728 0.039 -0.301 0.00 0.00 +0.245 C ATOM 22 O LIG 1 2.701 0.318 -1.494 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 3.966 -0.507 0.319 0.00 0.00 +0.037 A ATOM 24 C LIG 1 5.197 -0.215 -0.285 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.396 -0.709 0.255 0.00 0.00 +0.056 A ATOM 26 C LIG 1 6.339 -1.520 1.399 0.00 0.00 +0.012 A ATOM 27 C LIG 1 5.113 -1.825 1.994 0.00 0.00 +0.001 A ATOM 28 C LIG 1 3.928 -1.323 1.455 0.00 0.00 +0.013 A BRANCH 25 29 ATOM 29 C LIG 1 7.715 -0.404 -0.411 0.00 0.00 +0.417 C ATOM 30 F LIG 1 7.761 0.846 -0.951 0.00 0.00 -0.166 F ATOM 31 F LIG 1 7.993 -1.265 -1.428 0.00 0.00 -0.166 F ATOM 32 F LIG 1 8.774 -0.478 0.442 0.00 0.00 -0.166 F ENDBRANCH 25 29 ENDBRANCH 21 23 ENDBRANCH 8 19 BRANCH 9 33 ATOM 33 C LIG 1 -4.622 2.462 -0.186 0.00 0.00 +0.109 C ATOM 34 C LIG 1 -5.511 3.315 -1.069 0.00 0.00 +0.029 C ATOM 35 C LIG 1 -4.484 3.969 -0.198 0.00 0.00 +0.029 C ENDBRANCH 9 33 BRANCH 1 37 ATOM 36 C LIG 1 -3.310 0.959 2.908 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -2.562 2.075 2.195 0.00 0.00 +0.112 C ENDBRANCH 1 37 TORSDOF 6