REMARK Name = BDB042358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.981 2.442 1.987 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.136 1.948 2.672 0.00 0.00 +0.005 A ATOM 3 C LIG 1 1.405 2.009 2.092 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.582 2.542 0.806 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.464 3.042 0.124 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.804 2.995 0.709 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.354 2.362 2.604 0.00 0.00 +0.139 C BRANCH 7 9 ATOM 8 C LIG 1 -3.348 0.105 2.458 0.00 0.00 +0.243 C ATOM 9 N LIG 1 -3.165 1.373 1.930 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -3.242 1.474 0.927 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.962 -0.222 3.578 0.00 0.00 -0.273 OA BRANCH 8 14 ATOM 12 N LIG 1 -6.338 -2.009 1.333 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 -5.510 -1.120 2.156 0.00 0.00 +0.125 C ATOM 14 C LIG 1 -4.127 -0.839 1.524 0.00 0.00 +0.217 C ATOM 15 O LIG 1 -3.378 -2.023 1.224 0.00 0.00 -0.365 OA ATOM 16 C LIG 1 -4.199 -3.165 0.947 0.00 0.00 +0.176 C ATOM 17 C LIG 1 -5.582 -2.804 0.368 0.00 0.00 +0.112 C BRANCH 12 18 ATOM 18 C LIG 1 -7.685 -1.588 0.956 0.00 0.00 +0.104 C BRANCH 18 20 ATOM 19 N LIG 1 -9.381 0.110 0.054 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 -7.939 -0.149 0.390 0.00 0.00 +0.085 C ATOM 21 C LIG 1 -7.069 0.104 -0.874 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -7.193 1.470 -1.415 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -6.878 2.131 -0.704 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -8.612 1.747 -1.704 0.00 0.00 +0.065 C ATOM 25 C LIG 1 -8.748 3.192 -2.178 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -9.519 1.492 -0.473 0.00 0.00 +0.103 C BRANCH 19 27 ATOM 27 C LIG 1 -10.288 -0.107 1.206 0.00 0.00 +0.181 C BRANCH 27 37 ATOM 28 C LIG 1 -15.801 0.778 -0.881 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -16.128 -0.236 -1.945 0.00 0.00 +0.253 A ATOM 30 O LIG 1 -17.162 -0.198 -2.602 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 -15.180 -1.213 -2.161 0.00 0.00 -0.324 N ATOM 32 H LIG 1 -15.404 -1.898 -2.870 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -13.979 -1.236 -1.508 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -12.892 -2.245 -1.730 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -11.777 -1.645 -0.828 0.00 0.00 +0.126 C ATOM 36 N LIG 1 -12.391 -0.513 -0.093 0.00 0.00 -0.268 N ATOM 37 C LIG 1 -11.759 0.236 0.892 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -12.307 1.136 1.533 0.00 0.00 -0.274 OA ATOM 39 C LIG 1 -13.311 -3.631 -1.236 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -12.441 -2.308 -3.194 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -13.660 -0.315 -0.592 0.00 0.00 +0.057 A ATOM 42 C LIG 1 -14.601 0.722 -0.265 0.00 0.00 +0.034 A BRANCH 28 43 ATOM 43 C LIG 1 -16.823 1.848 -0.614 0.00 0.00 +0.079 C BRANCH 43 45 ATOM 44 C LIG 1 -17.902 1.231 1.619 0.00 0.00 +0.125 A ATOM 45 C LIG 1 -17.997 1.374 0.222 0.00 0.00 -0.001 A ATOM 46 C LIG 1 -19.205 1.038 -0.415 0.00 0.00 +0.009 A ATOM 47 C LIG 1 -20.303 0.594 0.324 0.00 0.00 +0.020 A ATOM 48 C LIG 1 -20.197 0.476 1.708 0.00 0.00 +0.044 A ATOM 49 CL LIG 1 -21.555 -0.063 2.623 0.00 0.00 -0.083 Cl ATOM 50 C LIG 1 -19.005 0.795 2.361 0.00 0.00 +0.066 A BRANCH 44 52 ATOM 51 C LIG 1 -16.252 0.662 3.183 0.00 0.00 +0.277 C ATOM 52 O LIG 1 -16.722 1.602 2.214 0.00 0.00 -0.495 OA ENDBRANCH 44 52 ENDBRANCH 43 45 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 53 ATOM 53 C LIG 1 2.954 2.601 0.180 0.00 0.00 +0.139 C BRANCH 53 54 ATOM 54 N LIG 1 3.570 1.297 0.158 0.00 0.00 -0.309 N ATOM 55 H LIG 1 3.070 0.512 -0.252 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 4.781 1.020 0.751 0.00 0.00 +0.243 C ATOM 57 O LIG 1 5.470 1.869 1.312 0.00 0.00 -0.273 OA BRANCH 56 58 ATOM 58 C LIG 1 5.140 -0.476 0.728 0.00 0.00 +0.217 C ATOM 59 O LIG 1 4.325 -1.202 -0.208 0.00 0.00 -0.365 OA ATOM 60 C LIG 1 5.022 -2.320 -0.758 0.00 0.00 +0.176 C ATOM 61 C LIG 1 6.230 -1.830 -1.567 0.00 0.00 +0.112 C ATOM 62 N LIG 1 7.141 -0.926 -0.830 0.00 0.00 -0.296 NA ATOM 63 C LIG 1 6.665 -0.689 0.552 0.00 0.00 +0.125 C BRANCH 62 64 ATOM 64 C LIG 1 7.342 0.356 -1.552 0.00 0.00 +0.104 C BRANCH 64 65 ATOM 65 C LIG 1 8.185 0.207 -2.865 0.00 0.00 +0.085 C ATOM 66 N LIG 1 9.641 0.415 -2.581 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 10.330 0.866 -3.808 0.00 0.00 +0.103 C ATOM 68 C LIG 1 9.800 2.257 -4.269 0.00 0.00 +0.065 C ATOM 69 C LIG 1 10.055 2.465 -5.762 0.00 0.00 +0.025 C ATOM 70 N LIG 1 8.367 2.499 -3.965 0.00 0.00 -0.311 NA ATOM 71 H LIG 1 8.350 2.851 -3.005 0.00 0.00 +0.122 HD ATOM 72 C LIG 1 7.653 1.212 -3.944 0.00 0.00 +0.101 C BRANCH 66 73 ATOM 73 C LIG 1 10.265 -0.798 -2.009 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 11.627 -0.530 -1.320 0.00 0.00 +0.234 C ATOM 75 N LIG 1 12.135 -1.612 -0.595 0.00 0.00 -0.268 N ATOM 76 C LIG 1 13.336 -1.665 0.076 0.00 0.00 +0.057 A ATOM 77 C LIG 1 13.532 -2.861 0.640 0.00 0.00 +0.048 A ATOM 78 N LIG 1 14.665 -3.149 1.345 0.00 0.00 -0.324 N ATOM 79 H LIG 1 14.811 -4.061 1.761 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 15.681 -2.236 1.526 0.00 0.00 +0.253 A ATOM 81 C LIG 1 15.464 -0.875 0.921 0.00 0.00 +0.023 A ATOM 82 O LIG 1 16.691 -2.525 2.158 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 12.402 -3.819 0.402 0.00 0.00 +0.023 C ATOM 84 C LIG 1 12.847 -5.031 -0.419 0.00 0.00 +0.019 C ATOM 85 C LIG 1 11.747 -4.270 1.714 0.00 0.00 +0.019 C ATOM 86 C LIG 1 14.336 -0.642 0.216 0.00 0.00 +0.034 A ATOM 87 C LIG 1 11.444 -2.912 -0.419 0.00 0.00 +0.126 C ATOM 88 O LIG 1 12.221 0.542 -1.432 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 16.560 0.142 1.094 0.00 0.00 +0.079 C BRANCH 89 90 ATOM 90 C LIG 1 16.419 1.082 2.284 0.00 0.00 -0.001 A ATOM 91 C LIG 1 17.008 2.367 2.243 0.00 0.00 +0.125 A ATOM 92 C LIG 1 16.899 3.224 3.344 0.00 0.00 +0.066 A ATOM 93 C LIG 1 16.231 2.804 4.493 0.00 0.00 +0.044 A ATOM 94 CL LIG 1 16.106 3.865 5.844 0.00 0.00 -0.083 Cl ATOM 95 C LIG 1 15.671 1.534 4.563 0.00 0.00 +0.020 A ATOM 96 C LIG 1 15.774 0.676 3.467 0.00 0.00 +0.009 A BRANCH 91 97 ATOM 97 O LIG 1 17.671 2.684 1.084 0.00 0.00 -0.495 OA ATOM 98 C LIG 1 18.307 3.955 1.012 0.00 0.00 +0.277 C ENDBRANCH 91 97 ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 66 73 ENDBRANCH 64 65 ENDBRANCH 62 64 ENDBRANCH 56 58 ENDBRANCH 53 54 ENDBRANCH 4 53 TORSDOF 20