REMARK Name = BDB042357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.544 -1.178 2.972 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.856 -0.714 4.099 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.542 -0.651 4.106 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.276 -1.068 2.989 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.587 -1.541 1.863 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.808 -1.602 1.856 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.047 -1.271 2.968 0.00 0.00 +0.139 C BRANCH 7 9 ATOM 8 C LIG 1 -4.567 -1.069 1.027 0.00 0.00 +0.243 C ATOM 9 N LIG 1 -3.622 -0.525 1.873 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -3.272 0.407 1.689 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -4.946 -2.238 1.113 0.00 0.00 -0.273 OA BRANCH 8 14 ATOM 12 N LIG 1 -6.965 0.359 -1.574 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 -6.471 -0.541 -0.525 0.00 0.00 +0.125 C ATOM 14 C LIG 1 -5.089 -0.078 -0.027 0.00 0.00 +0.217 C ATOM 15 O LIG 1 -4.138 0.030 -1.099 0.00 0.00 -0.365 OA ATOM 16 C LIG 1 -4.637 0.892 -2.135 0.00 0.00 +0.176 C ATOM 17 C LIG 1 -5.999 0.416 -2.676 0.00 0.00 +0.112 C BRANCH 12 18 ATOM 18 C LIG 1 -8.379 0.203 -1.931 0.00 0.00 +0.104 C BRANCH 18 20 ATOM 19 N LIG 1 -9.093 -2.149 -1.046 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 -9.082 -1.186 -2.176 0.00 0.00 +0.085 C ATOM 21 C LIG 1 -8.495 -1.800 -3.490 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -9.042 -3.122 -3.838 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -8.567 -3.462 -4.674 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -8.746 -4.035 -2.719 0.00 0.00 +0.065 C ATOM 25 C LIG 1 -9.224 -5.441 -3.080 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -9.430 -3.531 -1.428 0.00 0.00 +0.103 C BRANCH 19 27 ATOM 27 C LIG 1 -9.729 -1.769 0.236 0.00 0.00 +0.181 C BRANCH 27 37 ATOM 28 C LIG 1 -14.276 2.091 0.308 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -15.564 1.390 -0.026 0.00 0.00 +0.253 A ATOM 30 O LIG 1 -16.645 1.970 -0.071 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 -15.470 0.043 -0.298 0.00 0.00 -0.324 N ATOM 32 H LIG 1 -16.341 -0.428 -0.505 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -14.281 -0.627 -0.313 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -14.118 -2.094 -0.583 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -12.568 -2.183 -0.620 0.00 0.00 +0.126 C ATOM 36 N LIG 1 -12.059 -0.890 -0.117 0.00 0.00 -0.268 N ATOM 37 C LIG 1 -10.749 -0.619 0.249 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -10.389 0.483 0.674 0.00 0.00 -0.274 OA ATOM 39 C LIG 1 -14.677 -2.931 0.576 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -14.735 -2.523 -1.914 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -13.122 -0.013 -0.053 0.00 0.00 +0.057 A ATOM 42 C LIG 1 -13.122 1.392 0.262 0.00 0.00 +0.034 A BRANCH 28 43 ATOM 43 C LIG 1 -14.355 3.567 0.607 0.00 0.00 +0.076 C BRANCH 43 46 ATOM 44 C LIG 1 -16.919 5.136 1.162 0.00 0.00 +0.044 C ATOM 45 C LIG 1 -16.023 4.630 2.261 0.00 0.00 -0.046 A ATOM 46 C LIG 1 -14.841 3.897 2.009 0.00 0.00 -0.040 A ATOM 47 C LIG 1 -14.056 3.476 3.103 0.00 0.00 +0.005 A ATOM 48 C LIG 1 -14.442 3.747 4.418 0.00 0.00 +0.020 A ATOM 49 C LIG 1 -15.618 4.444 4.656 0.00 0.00 +0.041 A ATOM 50 CL LIG 1 -16.103 4.777 6.275 0.00 0.00 -0.084 Cl ATOM 51 C LIG 1 -16.405 4.880 3.593 0.00 0.00 +0.023 A ENDBRANCH 43 46 ENDBRANCH 28 43 ENDBRANCH 27 37 ENDBRANCH 19 27 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 8 14 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 52 ATOM 52 C LIG 1 2.780 -0.987 2.972 0.00 0.00 +0.139 C BRANCH 52 53 ATOM 53 N LIG 1 3.227 0.192 2.273 0.00 0.00 -0.309 N ATOM 54 H LIG 1 3.144 1.102 2.715 0.00 0.00 +0.149 HD ATOM 55 C LIG 1 3.561 0.186 0.935 0.00 0.00 +0.243 C ATOM 56 O LIG 1 3.579 -0.833 0.251 0.00 0.00 -0.273 OA BRANCH 55 57 ATOM 57 C LIG 1 3.840 1.593 0.372 0.00 0.00 +0.217 C ATOM 58 O LIG 1 4.178 2.522 1.422 0.00 0.00 -0.365 OA ATOM 59 C LIG 1 5.470 3.119 1.248 0.00 0.00 +0.176 C ATOM 60 C LIG 1 6.533 2.078 0.874 0.00 0.00 +0.112 C ATOM 61 N LIG 1 6.270 1.446 -0.432 0.00 0.00 -0.296 NA ATOM 62 C LIG 1 4.841 1.545 -0.802 0.00 0.00 +0.125 C BRANCH 61 63 ATOM 63 C LIG 1 6.746 0.043 -0.469 0.00 0.00 +0.104 C BRANCH 63 64 ATOM 64 C LIG 1 8.279 -0.214 -0.203 0.00 0.00 +0.085 C ATOM 65 N LIG 1 9.179 0.614 -1.060 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 9.102 0.131 -2.456 0.00 0.00 +0.103 C ATOM 67 C LIG 1 9.221 -1.407 -2.694 0.00 0.00 +0.065 C ATOM 68 C LIG 1 10.674 -1.893 -2.757 0.00 0.00 +0.025 C ATOM 69 N LIG 1 8.446 -2.225 -1.748 0.00 0.00 -0.311 NA ATOM 70 H LIG 1 8.703 -3.208 -1.808 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 8.551 -1.744 -0.365 0.00 0.00 +0.101 C BRANCH 65 72 ATOM 72 C LIG 1 10.573 0.666 -0.567 0.00 0.00 +0.181 C BRANCH 72 73 ATOM 73 C LIG 1 10.783 1.633 0.612 0.00 0.00 +0.234 C ATOM 74 N LIG 1 12.078 2.074 0.876 0.00 0.00 -0.268 N ATOM 75 C LIG 1 13.320 1.732 0.390 0.00 0.00 +0.057 A ATOM 76 C LIG 1 14.267 2.544 0.881 0.00 0.00 +0.048 A ATOM 77 N LIG 1 15.579 2.432 0.522 0.00 0.00 -0.324 N ATOM 78 H LIG 1 16.269 3.091 0.852 0.00 0.00 +0.169 HD ATOM 79 C LIG 1 16.027 1.487 -0.373 0.00 0.00 +0.253 A ATOM 80 C LIG 1 15.005 0.491 -0.846 0.00 0.00 +0.023 A ATOM 81 O LIG 1 17.189 1.476 -0.760 0.00 0.00 -0.268 OA ATOM 82 C LIG 1 13.727 3.586 1.817 0.00 0.00 +0.023 C ATOM 83 C LIG 1 13.848 4.994 1.222 0.00 0.00 +0.019 C ATOM 84 C LIG 1 14.391 3.528 3.194 0.00 0.00 +0.019 C ATOM 85 C LIG 1 13.714 0.663 -0.486 0.00 0.00 +0.034 A ATOM 86 C LIG 1 12.246 3.139 1.887 0.00 0.00 +0.126 C ATOM 87 O LIG 1 9.851 2.026 1.325 0.00 0.00 -0.274 OA BRANCH 80 88 ATOM 88 C LIG 1 15.481 -0.616 -1.748 0.00 0.00 +0.076 C BRANCH 88 89 ATOM 89 C LIG 1 16.165 -1.764 -1.025 0.00 0.00 -0.040 A ATOM 90 C LIG 1 15.464 -2.870 -0.491 0.00 0.00 -0.046 A ATOM 91 C LIG 1 13.970 -3.010 -0.603 0.00 0.00 +0.044 C ATOM 92 C LIG 1 16.180 -3.884 0.170 0.00 0.00 +0.023 A ATOM 93 C LIG 1 17.566 -3.812 0.298 0.00 0.00 +0.041 A ATOM 94 CL LIG 1 18.419 -5.074 1.100 0.00 0.00 -0.084 Cl ATOM 95 C LIG 1 18.262 -2.729 -0.220 0.00 0.00 +0.020 A ATOM 96 C LIG 1 17.565 -1.714 -0.878 0.00 0.00 +0.005 A ENDBRANCH 88 89 ENDBRANCH 80 88 ENDBRANCH 72 73 ENDBRANCH 65 72 ENDBRANCH 63 64 ENDBRANCH 61 63 ENDBRANCH 55 57 ENDBRANCH 52 53 ENDBRANCH 4 52 TORSDOF 18