REMARK Name = BDB042360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.343 0.345 -2.793 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.156 1.009 -1.572 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.698 0.479 -0.600 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.402 -0.713 -0.835 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.208 -1.375 -2.055 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.342 -0.855 -3.020 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.301 -1.326 0.211 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 3.095 -0.342 0.903 0.00 0.00 -0.309 N ATOM 9 H LIG 1 2.742 0.077 1.758 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 4.394 -0.034 0.558 0.00 0.00 +0.243 C ATOM 11 O LIG 1 5.005 -0.584 -0.352 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 4.965 1.116 1.406 0.00 0.00 +0.217 C ATOM 13 O LIG 1 4.478 0.979 2.759 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 5.469 1.307 3.742 0.00 0.00 +0.176 C ATOM 15 C LIG 1 6.317 2.513 3.320 0.00 0.00 +0.112 C ATOM 16 N LIG 1 7.085 2.288 2.074 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 6.502 1.162 1.299 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 8.517 2.059 2.365 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 9.455 1.973 1.119 0.00 0.00 +0.085 C ATOM 20 N LIG 1 10.848 1.702 1.593 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 11.739 2.868 1.387 0.00 0.00 +0.103 C ATOM 22 C LIG 1 11.053 4.226 1.680 0.00 0.00 +0.065 C ATOM 23 C LIG 1 12.039 5.378 1.508 0.00 0.00 +0.025 C ATOM 24 N LIG 1 9.883 4.489 0.820 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 9.153 4.910 1.396 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 9.351 3.248 0.232 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 11.447 0.511 0.941 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 10.789 -0.823 1.320 0.00 0.00 +0.234 C ATOM 29 N LIG 1 11.258 -1.987 0.716 0.00 0.00 -0.268 N ATOM 30 C LIG 1 12.268 -2.260 -0.178 0.00 0.00 +0.057 A ATOM 31 C LIG 1 12.303 -3.567 -0.475 0.00 0.00 +0.048 A ATOM 32 N LIG 1 13.217 -4.090 -1.345 0.00 0.00 -0.324 N ATOM 33 H LIG 1 13.224 -5.079 -1.564 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 14.166 -3.326 -1.982 0.00 0.00 +0.253 A ATOM 35 C LIG 1 14.172 -1.858 -1.645 0.00 0.00 +0.023 A ATOM 36 O LIG 1 14.960 -3.809 -2.781 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 11.256 -4.371 0.238 0.00 0.00 +0.023 C ATOM 38 C LIG 1 11.877 -5.429 1.156 0.00 0.00 +0.019 C ATOM 39 C LIG 1 10.270 -5.019 -0.739 0.00 0.00 +0.019 C ATOM 40 C LIG 1 13.239 -1.389 -0.786 0.00 0.00 +0.034 A ATOM 41 C LIG 1 10.572 -3.252 1.060 0.00 0.00 +0.126 C ATOM 42 O LIG 1 9.862 -0.884 2.135 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 15.259 -1.063 -2.326 0.00 0.00 +0.077 C BRANCH 43 44 ATOM 44 C LIG 1 15.333 0.410 -1.953 0.00 0.00 -0.025 A ATOM 45 C LIG 1 16.015 0.863 -0.803 0.00 0.00 +0.057 A ATOM 46 C LIG 1 16.013 2.226 -0.477 0.00 0.00 +0.039 A ATOM 47 C LIG 1 15.335 3.136 -1.285 0.00 0.00 +0.042 A ATOM 48 CL LIG 1 15.330 4.804 -0.870 0.00 0.00 -0.084 Cl ATOM 49 C LIG 1 14.657 2.703 -2.420 0.00 0.00 +0.020 A ATOM 50 C LIG 1 14.652 1.347 -2.752 0.00 0.00 +0.006 A BRANCH 45 51 ATOM 51 C LIG 1 16.700 -0.045 0.076 0.00 0.00 +0.099 C ATOM 52 N LIG 1 17.237 -0.780 0.794 0.00 0.00 -0.191 NA ENDBRANCH 45 51 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 53 ATOM 53 C LIG 1 -1.302 0.879 -3.828 0.00 0.00 +0.139 C BRANCH 53 55 ATOM 54 C LIG 1 -3.340 -0.470 -3.532 0.00 0.00 +0.243 C ATOM 55 N LIG 1 -2.668 0.731 -3.381 0.00 0.00 -0.309 N ATOM 56 H LIG 1 -3.019 1.424 -2.736 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -2.897 -1.398 -4.205 0.00 0.00 -0.273 OA BRANCH 54 60 ATOM 58 N LIG 1 -5.520 -1.022 -0.417 0.00 0.00 -0.296 NA ATOM 59 C LIG 1 -4.423 -0.487 -1.253 0.00 0.00 +0.125 C ATOM 60 C LIG 1 -4.686 -0.540 -2.781 0.00 0.00 +0.217 C ATOM 61 O LIG 1 -5.478 -1.675 -3.164 0.00 0.00 -0.365 OA ATOM 62 C LIG 1 -5.292 -2.773 -2.269 0.00 0.00 +0.176 C ATOM 63 C LIG 1 -5.807 -2.414 -0.858 0.00 0.00 +0.112 C BRANCH 58 64 ATOM 64 C LIG 1 -6.727 -0.169 -0.529 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 -8.547 3.562 2.226 0.00 0.00 +0.025 C ATOM 66 C LIG 1 -8.005 2.288 1.579 0.00 0.00 +0.065 C ATOM 67 N LIG 1 -7.684 1.301 2.618 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 -7.045 1.693 3.306 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 -7.094 0.092 2.011 0.00 0.00 +0.101 C ATOM 70 C LIG 1 -7.730 -0.372 0.653 0.00 0.00 +0.085 C ATOM 71 N LIG 1 -9.050 0.262 0.449 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 -9.008 1.734 0.523 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 -9.803 -0.247 -0.704 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 -11.287 0.157 -0.653 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -12.055 -0.384 0.371 0.00 0.00 -0.268 N ATOM 76 C LIG 1 -13.408 -0.222 0.561 0.00 0.00 +0.057 A ATOM 77 C LIG 1 -13.834 -0.864 1.655 0.00 0.00 +0.048 A ATOM 78 N LIG 1 -15.145 -0.841 2.036 0.00 0.00 -0.324 N ATOM 79 H LIG 1 -15.456 -1.318 2.873 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 -16.114 -0.163 1.331 0.00 0.00 +0.253 A ATOM 81 C LIG 1 -15.654 0.545 0.084 0.00 0.00 +0.023 A ATOM 82 O LIG 1 -17.284 -0.148 1.697 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 -12.736 -1.585 2.378 0.00 0.00 +0.023 C ATOM 84 C LIG 1 -12.570 -1.085 3.817 0.00 0.00 +0.019 C ATOM 85 C LIG 1 -12.947 -3.104 2.358 0.00 0.00 +0.019 C ATOM 86 C LIG 1 -14.347 0.505 -0.249 0.00 0.00 +0.034 A ATOM 87 C LIG 1 -11.517 -1.180 1.502 0.00 0.00 +0.126 C ATOM 88 O LIG 1 -11.730 0.904 -1.530 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 -16.693 1.293 -0.708 0.00 0.00 +0.077 C BRANCH 89 90 ATOM 90 C LIG 1 -17.716 0.391 -1.379 0.00 0.00 -0.025 A ATOM 91 C LIG 1 -19.095 0.455 -1.083 0.00 0.00 +0.057 A ATOM 92 C LIG 1 -19.990 -0.417 -1.719 0.00 0.00 +0.039 A ATOM 93 C LIG 1 -19.525 -1.341 -2.651 0.00 0.00 +0.042 A ATOM 94 CL LIG 1 -20.634 -2.405 -3.426 0.00 0.00 -0.084 Cl ATOM 95 C LIG 1 -18.175 -1.403 -2.968 0.00 0.00 +0.020 A ATOM 96 C LIG 1 -17.274 -0.542 -2.338 0.00 0.00 +0.006 A BRANCH 91 97 ATOM 97 C LIG 1 -19.634 1.409 -0.152 0.00 0.00 +0.099 C ATOM 98 N LIG 1 -20.095 2.204 0.557 0.00 0.00 -0.191 NA ENDBRANCH 91 97 ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 54 60 ENDBRANCH 53 55 ENDBRANCH 1 53 TORSDOF 20