REMARK Name = BDB042371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.695 0.349 3.862 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.086 -0.906 3.751 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -1.085 -1.068 2.999 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.667 0.021 2.327 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -1.060 1.281 2.451 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.114 1.437 3.196 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.940 -0.191 1.546 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 -3.090 0.734 0.438 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -2.340 0.746 -0.242 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -3.902 1.829 0.333 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -3.676 2.612 -0.594 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.059 2.033 1.337 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -5.556 3.369 1.440 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -6.457 3.715 0.386 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -7.639 2.744 0.346 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -7.244 1.334 0.118 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -6.195 1.002 1.113 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 -6.854 1.111 -1.290 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -7.108 -0.289 -1.949 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -8.530 -0.740 -2.001 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -8.607 -1.836 -3.006 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -7.429 -2.869 -3.014 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -6.659 -2.827 -4.338 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -6.498 -2.774 -1.882 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -5.680 -3.362 -2.018 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -6.108 -1.402 -1.531 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -9.022 -1.214 -0.685 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -10.541 -1.487 -0.694 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -11.383 -0.388 -0.836 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -12.755 -0.388 -0.760 0.00 0.00 +0.060 A ATOM 31 C LIG 1 -13.260 0.840 -0.914 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -14.604 1.083 -0.854 0.00 0.00 -0.321 N ATOM 33 H LIG 1 -14.981 2.009 -1.006 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -15.533 0.080 -0.639 0.00 0.00 +0.292 A ATOM 35 C LIG 1 -14.964 -1.304 -0.411 0.00 0.00 +0.194 A ATOM 36 O LIG 1 -16.737 0.321 -0.636 0.00 0.00 -0.264 OA ATOM 37 C LIG 1 -12.204 1.880 -1.144 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -12.352 2.546 -2.516 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -12.186 2.936 -0.031 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -13.636 -1.494 -0.508 0.00 0.00 +0.077 A ATOM 41 C LIG 1 -10.927 0.999 -1.085 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -10.946 -2.643 -0.527 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 O LIG 1 -15.815 -2.374 -0.167 0.00 0.00 -0.451 OA BRANCH 43 44 ATOM 44 C LIG 1 -16.637 -2.309 0.935 0.00 0.00 +0.129 A ATOM 45 C LIG 1 -17.905 -2.880 0.807 0.00 0.00 +0.048 A ATOM 46 C LIG 1 -18.779 -2.899 1.900 0.00 0.00 +0.023 A ATOM 47 C LIG 1 -18.374 -2.353 3.118 0.00 0.00 +0.041 A ATOM 48 CL LIG 1 -19.445 -2.381 4.464 0.00 0.00 -0.084 Cl ATOM 49 C LIG 1 -17.103 -1.797 3.254 0.00 0.00 +0.023 A ATOM 50 C LIG 1 -16.229 -1.782 2.163 0.00 0.00 +0.048 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 51 ATOM 51 C LIG 1 1.964 0.524 4.651 0.00 0.00 +0.139 C BRANCH 51 53 ATOM 52 C LIG 1 3.772 0.861 3.009 0.00 0.00 +0.243 C ATOM 53 N LIG 1 3.111 0.059 3.913 0.00 0.00 -0.309 N ATOM 54 H LIG 1 3.227 -0.939 3.760 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 3.548 2.059 2.874 0.00 0.00 -0.273 OA BRANCH 52 58 ATOM 56 N LIG 1 5.981 -0.026 -0.020 0.00 0.00 -0.296 NA ATOM 57 C LIG 1 5.011 0.716 0.821 0.00 0.00 +0.125 C ATOM 58 C LIG 1 4.864 0.106 2.229 0.00 0.00 +0.217 C ATOM 59 O LIG 1 4.532 -1.298 2.158 0.00 0.00 -0.365 OA ATOM 60 C LIG 1 5.526 -2.005 1.403 0.00 0.00 +0.176 C ATOM 61 C LIG 1 5.621 -1.457 -0.030 0.00 0.00 +0.112 C BRANCH 56 62 ATOM 62 C LIG 1 6.049 0.562 -1.374 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 9.944 -1.032 -5.388 0.00 0.00 +0.025 C ATOM 64 C LIG 1 9.217 -0.282 -4.269 0.00 0.00 +0.065 C ATOM 65 N LIG 1 7.896 0.155 -4.771 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 7.383 -0.668 -5.092 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 7.116 0.771 -3.680 0.00 0.00 +0.101 C ATOM 68 C LIG 1 7.002 -0.127 -2.409 0.00 0.00 +0.085 C ATOM 69 N LIG 1 8.326 -0.578 -1.895 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 9.097 -1.181 -3.003 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 9.082 0.483 -1.190 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 10.326 -0.080 -0.452 0.00 0.00 +0.234 C ATOM 73 N LIG 1 11.359 0.831 -0.234 0.00 0.00 -0.268 N ATOM 74 C LIG 1 12.556 0.576 0.398 0.00 0.00 +0.060 A ATOM 75 C LIG 1 13.309 1.678 0.490 0.00 0.00 +0.048 A ATOM 76 N LIG 1 14.538 1.669 1.083 0.00 0.00 -0.321 N ATOM 77 H LIG 1 15.094 2.510 1.169 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 15.089 0.528 1.635 0.00 0.00 +0.292 A ATOM 79 C LIG 1 14.257 -0.734 1.513 0.00 0.00 +0.194 A ATOM 80 O LIG 1 16.176 0.573 2.200 0.00 0.00 -0.264 OA ATOM 81 C LIG 1 12.654 2.886 -0.108 0.00 0.00 +0.023 C ATOM 82 C LIG 1 12.384 3.962 0.949 0.00 0.00 +0.019 C ATOM 83 C LIG 1 13.467 3.467 -1.271 0.00 0.00 +0.019 C ATOM 84 C LIG 1 13.041 -0.664 0.938 0.00 0.00 +0.077 A ATOM 85 C LIG 1 11.327 2.261 -0.618 0.00 0.00 +0.126 C ATOM 86 O LIG 1 10.370 -1.252 -0.072 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 O LIG 1 14.695 -1.936 2.055 0.00 0.00 -0.451 OA BRANCH 87 88 ATOM 88 C LIG 1 15.956 -2.366 1.720 0.00 0.00 +0.129 A ATOM 89 C LIG 1 16.387 -2.444 0.393 0.00 0.00 +0.048 A ATOM 90 C LIG 1 17.661 -2.936 0.104 0.00 0.00 +0.023 A ATOM 91 C LIG 1 18.493 -3.353 1.145 0.00 0.00 +0.041 A ATOM 92 CL LIG 1 20.064 -3.963 0.787 0.00 0.00 -0.084 Cl ATOM 93 C LIG 1 18.056 -3.290 2.469 0.00 0.00 +0.023 A ATOM 94 C LIG 1 16.777 -2.804 2.758 0.00 0.00 +0.048 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 69 71 ENDBRANCH 62 68 ENDBRANCH 56 62 ENDBRANCH 52 58 ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 18