REMARK Name = BDB006011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.284 -2.998 -1.500 0.00 0.00 +0.070 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 3.994 -0.754 -1.486 0.00 0.00 +0.035 A ATOM 3 C LIG 1 3.618 -1.511 -0.371 0.00 0.00 +0.023 A ATOM 4 C LIG 1 2.416 -2.230 -0.370 0.00 0.00 +0.006 A ATOM 5 C LIG 1 1.565 -2.199 -1.481 0.00 0.00 -0.043 A ATOM 6 C LIG 1 1.928 -1.411 -2.582 0.00 0.00 +0.006 A ATOM 7 C LIG 1 3.131 -0.695 -2.582 0.00 0.00 +0.023 A BRANCH 2 19 ATOM 8 C LIG 1 8.515 1.444 -0.153 0.00 0.00 +0.176 C ATOM 9 C LIG 1 8.633 -0.083 -0.237 0.00 0.00 +0.238 C ATOM 10 O LIG 1 7.980 -0.823 0.501 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 9.472 -0.572 -1.229 0.00 0.00 -0.285 N ATOM 12 C LIG 1 9.061 -0.607 -2.643 0.00 0.00 +0.078 C ATOM 13 C LIG 1 10.063 -1.587 -3.272 0.00 0.00 +0.025 C ATOM 14 C LIG 1 10.284 -2.610 -2.168 0.00 0.00 +0.034 C ATOM 15 C LIG 1 9.096 0.732 -3.393 0.00 0.00 +0.041 C ATOM 16 C LIG 1 7.905 1.689 -3.207 0.00 0.00 +0.111 C ATOM 17 N LIG 1 6.971 1.311 -2.153 0.00 0.00 -0.283 N ATOM 18 C LIG 1 5.912 0.465 -2.492 0.00 0.00 +0.307 C ATOM 19 N LIG 1 5.219 -0.054 -1.423 0.00 0.00 -0.269 N ATOM 20 H LIG 1 5.758 -0.204 -0.579 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 5.682 0.185 -3.666 0.00 0.00 -0.252 OA ATOM 22 C LIG 1 10.273 -1.755 -0.907 0.00 0.00 +0.162 C ATOM 23 C LIG 1 7.205 1.894 -0.822 0.00 0.00 +0.141 C BRANCH 8 25 ATOM 24 C LIG 1 9.963 3.436 -0.401 0.00 0.00 +0.230 C ATOM 25 N LIG 1 9.729 2.105 -0.658 0.00 0.00 -0.301 N ATOM 26 H LIG 1 10.516 1.499 -0.892 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 9.115 4.140 0.154 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 11.284 4.029 -0.956 0.00 0.00 +0.137 C ATOM 29 C LIG 1 12.512 3.205 -0.597 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 11.981 6.316 -1.384 0.00 0.00 +0.101 C ATOM 31 N LIG 1 11.459 5.388 -0.392 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 10.537 5.716 -0.080 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 8 25 BRANCH 22 33 ATOM 33 C LIG 1 11.688 -1.256 -0.548 0.00 0.00 +0.234 C ATOM 34 N LIG 1 12.482 -2.185 0.088 0.00 0.00 -0.307 N ATOM 35 H LIG 1 12.018 -2.951 0.555 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 12.080 -0.127 -0.846 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 13.807 -1.834 0.589 0.00 0.00 +0.103 C ATOM 38 C LIG 1 13.718 -1.435 2.051 0.00 0.00 -0.024 A ATOM 39 C LIG 1 14.162 -2.288 3.080 0.00 0.00 -0.042 A ATOM 40 C LIG 1 14.049 -1.875 4.418 0.00 0.00 +0.004 A ATOM 41 C LIG 1 13.487 -0.639 4.739 0.00 0.00 +0.000 A ATOM 42 C LIG 1 13.044 0.205 3.725 0.00 0.00 +0.000 A ATOM 43 C LIG 1 14.839 -3.605 2.782 0.00 0.00 +0.035 C ATOM 44 C LIG 1 14.572 -4.117 1.370 0.00 0.00 +0.007 C ATOM 45 C LIG 1 13.160 -0.191 2.394 0.00 0.00 +0.006 A ATOM 46 C LIG 1 14.780 -2.999 0.352 0.00 0.00 +0.027 C ENDBRANCH 34 37 ENDBRANCH 22 33 ENDBRANCH 2 19 ENDBRANCH 1 5 BRANCH 1 47 ATOM 47 C LIG 1 -0.848 -2.377 -0.715 0.00 0.00 -0.043 A ATOM 48 C LIG 1 -1.653 -1.384 -1.290 0.00 0.00 +0.006 A ATOM 49 C LIG 1 -2.720 -0.824 -0.577 0.00 0.00 +0.023 A ATOM 50 C LIG 1 -2.990 -1.237 0.728 0.00 0.00 +0.035 A ATOM 51 C LIG 1 -2.185 -2.227 1.307 0.00 0.00 +0.023 A ATOM 52 C LIG 1 -1.121 -2.788 0.595 0.00 0.00 +0.006 A BRANCH 50 53 ATOM 53 N LIG 1 -4.068 -0.754 1.498 0.00 0.00 -0.269 N ATOM 54 H LIG 1 -4.114 -1.098 2.443 0.00 0.00 +0.156 HD ATOM 55 C LIG 1 -4.861 0.340 1.233 0.00 0.00 +0.307 C ATOM 56 N LIG 1 -6.013 0.418 2.034 0.00 0.00 -0.283 N ATOM 57 C LIG 1 -6.890 1.579 1.819 0.00 0.00 +0.141 C ATOM 58 C LIG 1 -8.022 1.314 0.816 0.00 0.00 +0.176 C ATOM 59 C LIG 1 -9.160 0.597 1.560 0.00 0.00 +0.238 C ATOM 60 O LIG 1 -9.754 1.120 2.507 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -9.510 -0.657 1.040 0.00 0.00 -0.285 N ATOM 62 C LIG 1 -8.762 -1.794 1.570 0.00 0.00 +0.078 C ATOM 63 C LIG 1 -9.510 -2.163 2.861 0.00 0.00 +0.025 C ATOM 64 C LIG 1 -10.953 -1.691 2.622 0.00 0.00 +0.034 C ATOM 65 C LIG 1 -7.234 -1.730 1.688 0.00 0.00 +0.041 C ATOM 66 C LIG 1 -10.919 -1.028 1.241 0.00 0.00 +0.162 C ATOM 67 C LIG 1 -6.625 -0.743 2.694 0.00 0.00 +0.111 C ATOM 68 O LIG 1 -4.616 1.187 0.379 0.00 0.00 -0.252 OA BRANCH 58 69 ATOM 69 N LIG 1 -8.614 2.567 0.338 0.00 0.00 -0.301 N ATOM 70 H LIG 1 -9.108 3.096 1.046 0.00 0.00 +0.150 HD ATOM 71 C LIG 1 -9.106 2.651 -0.950 0.00 0.00 +0.230 C ATOM 72 O LIG 1 -8.873 1.788 -1.800 0.00 0.00 -0.274 OA BRANCH 71 73 ATOM 73 C LIG 1 -9.851 3.972 -1.295 0.00 0.00 +0.137 C ATOM 74 C LIG 1 -10.776 4.500 -0.199 0.00 0.00 +0.034 C BRANCH 73 75 ATOM 75 N LIG 1 -10.544 3.854 -2.607 0.00 0.00 -0.309 NA ATOM 76 H LIG 1 -9.873 3.411 -3.243 0.00 0.00 +0.122 HD ATOM 77 C LIG 1 -11.724 2.996 -2.566 0.00 0.00 +0.101 C ENDBRANCH 73 75 ENDBRANCH 71 73 ENDBRANCH 58 69 BRANCH 66 78 ATOM 78 C LIG 1 -12.003 0.040 0.956 0.00 0.00 +0.234 C ATOM 79 N LIG 1 -13.267 -0.309 1.393 0.00 0.00 -0.307 N ATOM 80 H LIG 1 -13.433 -1.271 1.652 0.00 0.00 +0.149 HD ATOM 81 O LIG 1 -11.782 1.069 0.319 0.00 0.00 -0.274 OA BRANCH 79 82 ATOM 82 C LIG 1 -14.443 0.475 1.037 0.00 0.00 +0.103 C ATOM 83 C LIG 1 -15.187 -0.230 -0.083 0.00 0.00 -0.024 A ATOM 84 C LIG 1 -16.377 -0.945 0.152 0.00 0.00 -0.042 A ATOM 85 C LIG 1 -17.011 -1.596 -0.918 0.00 0.00 +0.004 A ATOM 86 C LIG 1 -16.465 -1.559 -2.201 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -15.285 -0.862 -2.433 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -17.032 -0.971 1.511 0.00 0.00 +0.035 C ATOM 89 C LIG 1 -16.098 -0.560 2.647 0.00 0.00 +0.007 C ATOM 90 C LIG 1 -14.651 -0.200 -1.382 0.00 0.00 +0.006 A ATOM 91 C LIG 1 -15.320 0.699 2.277 0.00 0.00 +0.027 C ENDBRANCH 79 82 ENDBRANCH 66 78 ENDBRANCH 50 53 ENDBRANCH 1 47 TORSDOF 14