REMARK Name = BDB055216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.728 0.156 0.389 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -5.341 0.009 0.378 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -4.440 0.609 -0.493 0.00 0.00 +0.311 C ATOM 4 N LIG 1 -3.133 0.705 -0.020 0.00 0.00 -0.282 N ATOM 5 C LIG 1 -2.880 1.317 1.294 0.00 0.00 +0.128 C ATOM 6 C LIG 1 -1.456 1.877 1.438 0.00 0.00 +0.127 C ATOM 7 N LIG 1 -0.464 0.936 0.912 0.00 0.00 -0.298 N ATOM 8 C LIG 1 0.584 0.523 1.719 0.00 0.00 +0.216 C ATOM 9 O LIG 1 0.728 0.950 2.865 0.00 0.00 -0.276 OA ATOM 10 C LIG 1 -0.717 0.436 -0.449 0.00 0.00 +0.127 C ATOM 11 C LIG 1 -2.073 0.888 -1.014 0.00 0.00 +0.128 C ATOM 12 O LIG 1 -4.733 0.909 -1.651 0.00 0.00 -0.252 OA ATOM 13 C LIG 1 -5.043 -1.229 1.073 0.00 0.00 +0.143 C ATOM 14 C LIG 1 -6.361 -1.480 1.847 0.00 0.00 +0.162 C ATOM 15 N LIG 1 -7.399 -0.695 1.112 0.00 0.00 -0.258 NA ENDROOT BRANCH 14 16 ATOM 16 C LIG 1 -6.730 -2.922 2.135 0.00 0.00 -0.021 A ATOM 17 C LIG 1 -5.882 -3.711 2.936 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -6.190 -5.049 3.200 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -7.356 -5.607 2.680 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -7.736 -7.253 3.012 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -8.213 -4.839 1.896 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -7.904 -3.502 1.628 0.00 0.00 +0.007 A ENDBRANCH 14 16 BRANCH 13 23 ATOM 23 C LIG 1 -4.598 -2.327 0.106 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -3.327 -2.909 0.261 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -2.886 -3.902 -0.617 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -3.709 -4.318 -1.661 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -3.159 -5.535 -2.746 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -4.966 -3.748 -1.837 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -5.409 -2.756 -0.959 0.00 0.00 +0.007 A ENDBRANCH 13 23 BRANCH 1 33 ATOM 30 C LIG 1 -8.804 3.116 -1.881 0.00 0.00 +0.124 A ATOM 31 C LIG 1 -7.803 3.508 -0.982 0.00 0.00 +0.092 A ATOM 32 C LIG 1 -7.122 2.559 -0.213 0.00 0.00 +0.135 A ATOM 33 C LIG 1 -7.403 1.203 -0.395 0.00 0.00 +0.057 A ATOM 34 C LIG 1 -8.417 0.806 -1.274 0.00 0.00 +0.018 A ATOM 35 C LIG 1 -9.116 1.763 -2.017 0.00 0.00 +0.046 A BRANCH 30 37 ATOM 36 C LIG 1 -10.361 3.800 -3.544 0.00 0.00 +0.277 C ATOM 37 O LIG 1 -9.412 4.150 -2.545 0.00 0.00 -0.495 OA ENDBRANCH 30 37 BRANCH 32 38 ATOM 38 O LIG 1 -6.159 2.929 0.691 0.00 0.00 -0.489 OA BRANCH 38 39 ATOM 39 C LIG 1 -6.611 3.874 1.673 0.00 0.00 +0.167 C ATOM 40 C LIG 1 -5.751 5.129 1.561 0.00 0.00 +0.051 C ATOM 41 C LIG 1 -6.434 3.227 3.043 0.00 0.00 +0.051 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 1 33 BRANCH 8 42 ATOM 42 C LIG 1 1.551 -0.494 1.121 0.00 0.00 +0.097 C BRANCH 42 43 ATOM 43 C LIG 1 2.608 -0.967 2.123 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 3.703 0.069 2.389 0.00 0.00 +0.104 C BRANCH 44 45 ATOM 45 N LIG 1 4.577 0.265 1.246 0.00 0.00 -0.315 N ATOM 46 H LIG 1 4.461 1.100 0.687 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 5.646 -0.575 1.007 0.00 0.00 +0.213 C ATOM 48 O LIG 1 5.889 -1.569 1.682 0.00 0.00 -0.276 OA BRANCH 47 49 ATOM 49 C LIG 1 6.488 -0.142 -0.178 0.00 0.00 +0.096 C BRANCH 49 50 ATOM 50 C LIG 1 7.808 -0.912 -0.248 0.00 0.00 +0.018 C BRANCH 50 51 ATOM 51 C LIG 1 8.692 -0.419 -1.395 0.00 0.00 +0.098 C BRANCH 51 52 ATOM 52 C LIG 1 10.083 -1.043 -1.369 0.00 0.00 +0.235 C ATOM 53 N LIG 1 10.979 -0.657 -2.412 0.00 0.00 -0.158 N ATOM 54 O LIG 1 10.417 -1.803 -0.470 0.00 0.00 -0.274 OA BRANCH 53 55 ATOM 55 S LIG 1 12.528 -1.348 -2.537 0.00 0.00 +0.078 S ATOM 56 O LIG 1 12.993 -1.116 -3.892 0.00 0.00 -0.150 OA ATOM 57 O LIG 1 12.558 -2.679 -1.977 0.00 0.00 -0.150 OA BRANCH 55 58 ATOM 58 C LIG 1 13.471 -0.282 -1.464 0.00 0.00 +0.109 A ATOM 59 C LIG 1 13.410 -0.474 -0.079 0.00 0.00 +0.029 A ATOM 60 C LIG 1 14.126 0.374 0.764 0.00 0.00 +0.002 A ATOM 61 C LIG 1 14.903 1.401 0.225 0.00 0.00 +0.000 A ATOM 62 C LIG 1 14.984 1.571 -1.159 0.00 0.00 +0.002 A ATOM 63 C LIG 1 14.271 0.727 -2.009 0.00 0.00 +0.029 A ENDBRANCH 55 58 ENDBRANCH 53 55 BRANCH 53 64 ATOM 64 C LIG 1 10.782 0.523 -3.289 0.00 0.00 +0.252 C BRANCH 64 65 ATOM 65 C LIG 1 9.907 0.231 -4.437 0.00 0.00 +0.083 C ATOM 66 N LIG 1 9.174 0.022 -5.312 0.00 0.00 -0.195 NA ENDBRANCH 64 65 ENDBRANCH 53 64 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 8 42 TORSDOF 18