REMARK Name = BDB042361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.128 1.210 -3.174 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.200 0.179 -3.371 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.159 0.388 -3.124 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.614 1.633 -2.673 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.320 2.647 -2.423 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -1.679 2.439 -2.672 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.083 1.882 -2.453 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 2.481 1.598 -1.102 0.00 0.00 -0.309 N ATOM 9 H LIG 1 2.481 0.640 -0.768 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 2.586 2.570 -0.133 0.00 0.00 +0.243 C ATOM 11 O LIG 1 2.397 3.767 -0.342 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 3.046 2.036 1.231 0.00 0.00 +0.217 C ATOM 13 O LIG 1 2.618 0.670 1.416 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 3.451 -0.007 2.357 0.00 0.00 +0.176 C ATOM 15 C LIG 1 4.902 -0.122 1.844 0.00 0.00 +0.112 C ATOM 16 N LIG 1 5.309 0.993 0.973 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 4.582 2.221 1.341 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 6.765 1.206 0.926 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 7.595 0.016 0.336 0.00 0.00 +0.085 C ATOM 20 N LIG 1 9.043 0.362 0.347 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 9.386 1.256 -0.782 0.00 0.00 +0.103 C ATOM 22 C LIG 1 8.795 0.924 -2.182 0.00 0.00 +0.065 C ATOM 23 C LIG 1 9.606 -0.125 -2.950 0.00 0.00 +0.025 C ATOM 24 N LIG 1 7.369 0.546 -2.154 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 6.825 1.386 -1.944 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 7.096 -0.418 -1.074 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 9.895 -0.845 0.435 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 11.398 -0.500 0.561 0.00 0.00 +0.234 C ATOM 29 N LIG 1 12.280 -1.383 -0.056 0.00 0.00 -0.268 N ATOM 30 C LIG 1 13.633 -1.196 -0.226 0.00 0.00 +0.057 A ATOM 31 C LIG 1 14.219 -2.272 -0.763 0.00 0.00 +0.048 A ATOM 32 N LIG 1 15.557 -2.302 -1.035 0.00 0.00 -0.324 N ATOM 33 H LIG 1 15.991 -3.123 -1.437 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 16.392 -1.237 -0.782 0.00 0.00 +0.253 A ATOM 35 C LIG 1 15.744 -0.010 -0.202 0.00 0.00 +0.023 A ATOM 36 O LIG 1 17.593 -1.294 -1.020 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 13.257 -3.394 -1.023 0.00 0.00 +0.023 C ATOM 38 C LIG 1 13.195 -3.761 -2.508 0.00 0.00 +0.019 C ATOM 39 C LIG 1 13.582 -4.626 -0.174 0.00 0.00 +0.019 C ATOM 40 C LIG 1 14.417 -0.023 0.049 0.00 0.00 +0.034 A ATOM 41 C LIG 1 11.928 -2.730 -0.562 0.00 0.00 +0.126 C ATOM 42 O LIG 1 11.769 0.500 1.180 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 16.614 1.203 0.000 0.00 0.00 +0.076 C BRANCH 43 44 ATOM 44 C LIG 1 17.106 1.419 1.421 0.00 0.00 -0.031 A ATOM 45 C LIG 1 17.230 2.717 1.962 0.00 0.00 +0.042 A ATOM 46 C LIG 1 17.653 2.921 3.281 0.00 0.00 +0.033 A ATOM 47 C LIG 1 18.008 1.828 4.060 0.00 0.00 +0.042 A ATOM 48 CL LIG 1 18.547 2.068 5.677 0.00 0.00 -0.084 Cl ATOM 49 C LIG 1 17.951 0.539 3.534 0.00 0.00 +0.020 A ATOM 50 C LIG 1 17.510 0.337 2.223 0.00 0.00 +0.006 A BRANCH 45 51 ATOM 51 C LIG 1 16.902 3.926 1.180 0.00 0.00 +0.246 C ATOM 52 N LIG 1 17.768 4.315 0.159 0.00 0.00 -0.304 N ATOM 53 C LIG 1 19.113 3.791 -0.035 0.00 0.00 +0.132 C ATOM 54 C LIG 1 17.436 5.507 -0.602 0.00 0.00 +0.132 C ATOM 55 O LIG 1 15.875 4.527 1.479 0.00 0.00 -0.270 OA 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 56 ATOM 56 C LIG 1 -3.582 0.995 -3.498 0.00 0.00 +0.139 C BRANCH 56 58 ATOM 57 C LIG 1 -4.858 -0.707 -2.225 0.00 0.00 +0.243 C ATOM 58 N LIG 1 -4.324 0.555 -2.345 0.00 0.00 -0.309 N ATOM 59 H LIG 1 -4.529 1.212 -1.599 0.00 0.00 +0.149 HD ATOM 60 O LIG 1 -4.682 -1.599 -3.053 0.00 0.00 -0.273 OA BRANCH 57 63 ATOM 61 N LIG 1 -7.664 -2.185 -0.004 0.00 0.00 -0.296 NA ATOM 62 C LIG 1 -6.795 -1.923 -1.181 0.00 0.00 +0.125 C ATOM 63 C LIG 1 -5.654 -0.914 -0.925 0.00 0.00 +0.217 C ATOM 64 O LIG 1 -6.109 0.355 -0.414 0.00 0.00 -0.365 OA ATOM 65 C LIG 1 -7.453 0.311 0.077 0.00 0.00 +0.176 C ATOM 66 C LIG 1 -7.731 -0.984 0.856 0.00 0.00 +0.112 C BRANCH 61 67 ATOM 67 C LIG 1 -7.213 -3.391 0.727 0.00 0.00 +0.104 C BRANCH 67 73 ATOM 68 C LIG 1 -10.902 -5.435 4.753 0.00 0.00 +0.025 C ATOM 69 C LIG 1 -10.293 -4.536 3.675 0.00 0.00 +0.065 C ATOM 70 N LIG 1 -8.976 -4.063 4.146 0.00 0.00 -0.311 NA ATOM 71 H LIG 1 -9.117 -3.463 4.959 0.00 0.00 +0.122 HD ATOM 72 C LIG 1 -8.335 -3.270 3.078 0.00 0.00 +0.101 C ATOM 73 C LIG 1 -8.156 -4.083 1.771 0.00 0.00 +0.085 C ATOM 74 N LIG 1 -9.400 -4.697 1.256 0.00 0.00 -0.287 NA ATOM 75 C LIG 1 -10.220 -5.297 2.320 0.00 0.00 +0.103 C BRANCH 74 76 ATOM 76 C LIG 1 -10.132 -4.044 0.166 0.00 0.00 +0.181 C BRANCH 76 77 ATOM 77 C LIG 1 -10.825 -2.708 0.494 0.00 0.00 +0.234 C ATOM 78 N LIG 1 -11.190 -1.933 -0.608 0.00 0.00 -0.268 N ATOM 79 C LIG 1 -11.897 -0.752 -0.585 0.00 0.00 +0.057 A ATOM 80 C LIG 1 -12.164 -0.311 -1.819 0.00 0.00 +0.048 A ATOM 81 N LIG 1 -12.914 0.811 -2.034 0.00 0.00 -0.324 N ATOM 82 H LIG 1 -13.126 1.125 -2.972 0.00 0.00 +0.169 HD ATOM 83 C LIG 1 -13.469 1.545 -1.008 0.00 0.00 +0.253 A ATOM 84 C LIG 1 -13.154 1.076 0.386 0.00 0.00 +0.023 A ATOM 85 O LIG 1 -14.177 2.520 -1.231 0.00 0.00 -0.268 OA ATOM 86 C LIG 1 -11.594 -1.192 -2.892 0.00 0.00 +0.023 C ATOM 87 C LIG 1 -12.686 -1.776 -3.792 0.00 0.00 +0.019 C ATOM 88 C LIG 1 -10.541 -0.458 -3.728 0.00 0.00 +0.019 C ATOM 89 C LIG 1 -12.377 -0.015 0.551 0.00 0.00 +0.034 A ATOM 90 C LIG 1 -10.938 -2.300 -2.020 0.00 0.00 +0.126 C ATOM 91 O LIG 1 -11.102 -2.380 1.651 0.00 0.00 -0.274 OA BRANCH 84 92 ATOM 92 C LIG 1 -13.693 1.894 1.531 0.00 0.00 +0.076 C BRANCH 92 93 ATOM 93 C LIG 1 -15.135 1.580 1.884 0.00 0.00 -0.031 A ATOM 94 C LIG 1 -16.120 2.581 1.989 0.00 0.00 +0.042 A ATOM 95 C LIG 1 -17.439 2.269 2.355 0.00 0.00 +0.033 A ATOM 96 C LIG 1 -17.786 0.948 2.609 0.00 0.00 +0.042 A ATOM 97 CL LIG 1 -19.402 0.555 3.050 0.00 0.00 -0.084 Cl ATOM 98 C LIG 1 -16.831 -0.061 2.518 0.00 0.00 +0.020 A ATOM 99 C LIG 1 -15.515 0.254 2.166 0.00 0.00 +0.006 A BRANCH 94 100 ATOM 100 C LIG 1 -15.797 4.014 1.810 0.00 0.00 +0.246 C ATOM 101 N LIG 1 -16.372 4.698 0.742 0.00 0.00 -0.304 N ATOM 102 C LIG 1 -16.122 6.123 0.621 0.00 0.00 +0.132 C ATOM 103 C LIG 1 -16.973 4.056 -0.420 0.00 0.00 +0.132 C ATOM 104 O LIG 1 -15.070 4.532 2.655 0.00 0.00 -0.270 OA ENDBRANCH 94 100 ENDBRANCH 92 93 ENDBRANCH 84 92 ENDBRANCH 76 77 ENDBRANCH 74 76 ENDBRANCH 67 73 ENDBRANCH 61 67 ENDBRANCH 57 63 ENDBRANCH 56 58 ENDBRANCH 1 56 TORSDOF 20