REMARK Name = BDB041779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.160 -1.565 0.376 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.134 -2.085 -0.425 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.309 -1.324 -1.229 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.719 -2.254 -2.117 0.00 0.00 +0.094 A ATOM 5 N LIG 1 -1.074 -3.515 -1.817 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -1.329 0.167 -1.176 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.898 0.620 0.190 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.764 -3.408 -0.646 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.176 -0.169 0.584 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.109 0.394 1.168 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.095 0.655 -1.399 0.00 0.00 -0.036 A ATOM 12 C LIG 1 1.159 0.288 -0.550 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.457 0.755 -0.770 0.00 0.00 +0.034 A ATOM 14 C LIG 1 2.697 1.598 -1.861 0.00 0.00 +0.023 A ATOM 15 C LIG 1 1.653 1.984 -2.703 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.360 1.522 -2.470 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 N LIG 1 3.558 0.413 0.040 0.00 0.00 -0.282 N ATOM 18 H LIG 1 4.454 0.780 -0.254 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 3.536 -0.293 1.222 0.00 0.00 +0.241 C ATOM 20 O LIG 1 2.554 -0.674 1.847 0.00 0.00 -0.271 OA BRANCH 19 21 ATOM 21 C LIG 1 4.884 -0.522 1.810 0.00 0.00 +0.064 C ATOM 22 C LIG 1 5.981 -0.809 1.089 0.00 0.00 -0.007 C BRANCH 22 23 ATOM 23 C LIG 1 7.323 -1.093 1.703 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 N LIG 1 8.395 -0.169 1.329 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 8.753 -0.228 -0.083 0.00 0.00 +0.104 C ATOM 26 C LIG 1 8.149 1.201 1.768 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 27 ATOM 27 C LIG 1 -1.867 -4.545 0.204 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -2.025 -4.399 1.589 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -2.092 -5.529 2.409 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.987 -6.803 1.854 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -1.801 -6.954 0.481 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -1.731 -5.829 -0.343 0.00 0.00 +0.028 A ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 -2.120 2.068 0.344 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -2.192 2.378 1.304 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.832 2.808 -0.575 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -3.208 2.381 -1.659 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.170 4.201 -0.171 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -4.321 4.792 -0.709 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -4.681 6.104 -0.362 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -3.855 6.823 0.517 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -2.700 6.242 1.044 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -2.354 4.934 0.700 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -5.912 6.742 -0.958 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -6.448 7.710 -0.162 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.656 7.342 -2.152 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -6.918 5.854 -1.189 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -5.440 -2.108 -0.433 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -4.403 -2.287 0.670 0.00 0.00 +0.112 C ENDBRANCH 1 48 BRANCH 4 49 ATOM 49 C LIG 1 0.154 -2.007 -3.311 0.00 0.00 +0.213 C BRANCH 49 50 ATOM 50 O LIG 1 0.242 -3.158 -4.156 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 -0.132 -3.881 -3.610 0.00 0.00 +0.210 HD ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 12