REMARK Name = BDB008334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.082 0.215 0.544 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.616 1.110 -0.528 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.103 1.027 -0.735 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.625 1.117 0.611 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.172 -0.033 1.527 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.113 -0.740 1.076 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.783 0.614 0.250 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -6.252 -0.689 0.453 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.302 -1.692 0.705 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -3.932 -1.398 0.747 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.445 -0.104 0.517 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.407 0.890 0.267 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.735 -1.058 0.417 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.547 -0.333 1.448 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -10.018 -0.383 1.204 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -10.636 -1.781 1.385 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.415 0.220 -0.180 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -9.546 -0.313 -1.257 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -9.709 -0.344 -2.667 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.552 -0.923 -3.195 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -8.357 -1.099 -4.571 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -9.374 -0.673 -5.431 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -10.539 -0.095 -4.932 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -7.724 -1.228 -2.135 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -6.795 -1.615 -2.224 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -10.720 0.076 -3.555 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.322 -0.871 -0.956 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -8.143 -0.718 2.822 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -8.753 0.082 3.984 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -8.341 1.374 3.946 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -8.296 -0.432 5.159 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -6.572 2.739 0.808 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.691 1.598 -0.042 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 2.155 1.184 0.400 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.876 1.762 1.548 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 4.123 2.443 1.115 0.00 0.00 +0.110 C ATOM 37 C LIG 1 5.240 1.495 0.615 0.00 0.00 +0.125 C ATOM 38 N LIG 1 5.550 0.468 1.638 0.00 0.00 -0.318 N ATOM 39 C LIG 1 6.729 -0.244 1.347 0.00 0.00 +0.073 A ATOM 40 C LIG 1 7.677 0.277 0.422 0.00 0.00 +0.147 A ATOM 41 O LIG 1 7.519 1.456 -0.265 0.00 0.00 -0.488 OA ATOM 42 C LIG 1 8.834 -0.431 0.144 0.00 0.00 +0.025 A ATOM 43 C LIG 1 9.950 -0.100 -0.785 0.00 0.00 +0.148 C ATOM 44 N LIG 1 10.834 -1.252 -0.646 0.00 0.00 -0.281 N ATOM 45 C LIG 1 10.386 -2.134 0.327 0.00 0.00 +0.248 C ATOM 46 O LIG 1 10.924 -3.146 0.732 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 9.094 -1.626 0.797 0.00 0.00 +0.045 A ATOM 48 C LIG 1 8.231 -2.164 1.726 0.00 0.00 +0.015 A ATOM 49 C LIG 1 7.048 -1.463 1.995 0.00 0.00 +0.027 A ATOM 50 C LIG 1 4.377 -0.228 2.195 0.00 0.00 +0.121 C ATOM 51 C LIG 1 6.513 2.292 0.320 0.00 0.00 +0.252 C ATOM 52 C LIG 1 3.259 0.776 2.584 0.00 0.00 +0.103 C BRANCH 44 53 ATOM 53 C LIG 1 12.198 -1.302 -1.170 0.00 0.00 +0.163 C ATOM 54 C LIG 1 13.069 -0.181 -0.575 0.00 0.00 +0.240 C ATOM 55 O LIG 1 13.083 0.107 0.620 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.821 0.541 -1.467 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.412 1.246 -1.046 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.416 0.862 -2.732 0.00 0.00 +0.219 C ATOM 59 O LIG 1 13.885 1.835 -3.315 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 12.300 0.035 -3.320 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.256 -1.349 -2.698 0.00 0.00 +0.041 C ENDBRANCH 44 53 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8