REMARK Name = BDB032095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.159 1.678 -0.366 0.00 0.00 +0.077 C ENDROOT BRANCH 1 7 ATOM 2 N LIG 1 -1.329 0.594 -2.293 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -2.098 -0.531 -2.478 0.00 0.00 +0.347 A ATOM 4 O LIG 1 -2.669 -0.873 -3.502 0.00 0.00 -0.245 OA ATOM 5 N LIG 1 -2.102 -1.177 -1.244 0.00 0.00 -0.209 N ATOM 6 N LIG 1 -1.412 -0.435 -0.313 0.00 0.00 -0.153 NA ATOM 7 C LIG 1 -0.990 0.595 -0.990 0.00 0.00 +0.134 A BRANCH 2 9 ATOM 8 C LIG 1 -2.280 2.609 -3.331 0.00 0.00 +0.027 C ATOM 9 C LIG 1 -1.134 1.609 -3.311 0.00 0.00 +0.125 C ENDBRANCH 2 9 BRANCH 5 10 ATOM 10 C LIG 1 -2.900 -2.330 -0.903 0.00 0.00 +0.184 C BRANCH 10 11 ATOM 11 C LIG 1 -4.275 -1.946 -0.416 0.00 0.00 -0.026 A ATOM 12 C LIG 1 -4.502 -1.675 0.937 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -5.773 -1.302 1.390 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -6.857 -1.179 0.505 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -6.608 -1.440 -0.856 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.339 -1.813 -1.311 0.00 0.00 +0.006 A BRANCH 14 17 ATOM 17 C LIG 1 -8.266 -0.769 0.968 0.00 0.00 -0.013 C ATOM 18 C LIG 1 -8.677 0.546 0.272 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -9.278 -1.877 0.600 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -8.380 -0.536 2.491 0.00 0.00 +0.015 C ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 7 BRANCH 1 21 ATOM 21 C LIG 1 1.326 1.403 -0.588 0.00 0.00 +0.012 C BRANCH 21 22 ATOM 22 C LIG 1 2.192 2.479 0.069 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 3.660 2.230 -0.165 0.00 0.00 -0.047 A ATOM 24 C LIG 1 4.373 1.354 0.668 0.00 0.00 +0.012 A ATOM 25 C LIG 1 5.737 1.088 0.458 0.00 0.00 -0.018 A ATOM 26 C LIG 1 6.376 1.724 -0.617 0.00 0.00 +0.008 A ATOM 27 C LIG 1 5.677 2.594 -1.456 0.00 0.00 +0.001 A ATOM 28 C LIG 1 4.324 2.844 -1.232 0.00 0.00 +0.003 A BRANCH 25 29 ATOM 29 C LIG 1 6.474 0.168 1.339 0.00 0.00 -0.017 A ATOM 30 C LIG 1 7.155 -0.945 0.812 0.00 0.00 +0.015 A ATOM 31 C LIG 1 7.863 -1.828 1.643 0.00 0.00 -0.001 A ATOM 32 C LIG 1 7.894 -1.574 3.015 0.00 0.00 +0.127 A ATOM 33 F LIG 1 8.572 -2.396 3.829 0.00 0.00 -0.205 F ATOM 34 C LIG 1 7.228 -0.484 3.562 0.00 0.00 +0.039 A ATOM 35 C LIG 1 6.520 0.381 2.727 0.00 0.00 +0.011 A BRANCH 31 36 ATOM 36 C LIG 1 8.607 -3.008 1.076 0.00 0.00 +0.158 C BRANCH 36 37 ATOM 37 C LIG 1 10.083 -2.753 0.894 0.00 0.00 +0.309 C ATOM 38 O LIG 1 10.674 -1.688 0.936 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 10.759 -3.889 0.615 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 11.688 -3.589 0.523 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12