REMARK Name = BDB004331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.809 -1.046 0.057 0.00 0.00 +0.031 C ATOM 2 C LIG 1 0.150 0.041 0.886 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.345 -0.223 0.676 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -2.143 0.091 1.946 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -3.644 -0.084 1.730 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -4.076 0.752 0.593 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -3.412 0.379 -0.665 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.901 0.569 -0.518 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -1.461 -1.634 0.379 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 -0.149 -2.202 0.273 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -5.473 0.928 0.560 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -6.299 0.439 -0.458 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -7.688 0.635 -0.432 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -8.299 1.333 0.617 0.00 0.00 -0.039 A ATOM 15 C LIG 1 -7.479 1.842 1.632 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.094 1.647 1.594 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -9.810 1.528 0.696 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -10.560 0.294 1.267 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -12.063 0.608 1.252 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -12.593 0.945 -0.032 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -11.835 1.790 -0.796 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -12.482 2.319 -1.914 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -11.812 3.199 -2.752 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -10.499 3.566 -2.486 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.847 3.024 -1.376 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -10.495 2.100 -0.533 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -10.217 -1.072 0.668 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -10.753 -1.540 -0.540 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -10.401 -2.795 -1.047 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.502 -3.604 -0.357 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.952 -3.156 0.840 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.306 -1.903 1.349 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -12.483 3.692 -3.830 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -11.903 4.314 -4.298 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 35 ATOM 35 C LIG 1 2.244 -1.384 0.475 0.00 0.00 +0.090 C BRANCH 35 46 ATOM 36 N LIG 1 11.865 -0.689 -0.057 0.00 0.00 -0.282 N ATOM 37 C LIG 1 11.261 -1.560 -0.954 0.00 0.00 +0.248 C ATOM 38 O LIG 1 11.790 -2.430 -1.620 0.00 0.00 -0.270 OA ATOM 39 C LIG 1 9.828 -1.245 -0.952 0.00 0.00 +0.045 A ATOM 40 C LIG 1 9.625 -0.162 -0.103 0.00 0.00 -0.016 A ATOM 41 C LIG 1 8.352 0.353 0.087 0.00 0.00 +0.032 A ATOM 42 C LIG 1 7.262 -0.236 -0.581 0.00 0.00 +0.073 A ATOM 43 N LIG 1 5.975 0.306 -0.441 0.00 0.00 -0.318 N ATOM 44 C LIG 1 4.997 -0.212 -1.425 0.00 0.00 +0.125 C ATOM 45 C LIG 1 3.540 0.119 -1.003 0.00 0.00 +0.110 C ATOM 46 N LIG 1 3.135 -0.225 0.378 0.00 0.00 -0.299 NA ATOM 47 C LIG 1 4.297 -0.349 1.280 0.00 0.00 +0.103 C ATOM 48 C LIG 1 5.214 -1.712 -1.641 0.00 0.00 +0.252 C ATOM 49 O LIG 1 6.523 -1.981 -2.160 0.00 0.00 -0.488 OA ATOM 50 C LIG 1 5.472 0.585 0.918 0.00 0.00 +0.121 C ATOM 51 C LIG 1 7.513 -1.340 -1.448 0.00 0.00 +0.142 A ATOM 52 C LIG 1 8.801 -1.849 -1.644 0.00 0.00 +0.061 A ATOM 53 C LIG 1 10.928 0.302 0.456 0.00 0.00 +0.144 C BRANCH 36 60 ATOM 54 O LIG 1 16.777 1.588 0.752 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 15.800 0.889 0.503 0.00 0.00 +0.219 C ATOM 56 N LIG 1 15.088 1.050 -0.659 0.00 0.00 -0.255 N ATOM 57 H LIG 1 15.392 1.815 -1.245 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.805 0.614 -0.899 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.140 1.125 -1.798 0.00 0.00 -0.273 OA ATOM 60 C LIG 1 13.313 -0.529 0.007 0.00 0.00 +0.163 C ATOM 61 C LIG 1 13.807 -0.297 1.432 0.00 0.00 +0.041 C ATOM 62 C LIG 1 15.325 -0.199 1.437 0.00 0.00 +0.098 C ENDBRANCH 36 60 ENDBRANCH 35 46 ENDBRANCH 1 35 TORSDOF 7