REMARK Name = BDB057769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.756 2.282 -2.396 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -0.751 2.234 -1.739 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.531 2.002 -0.920 0.00 0.00 -0.012 C ATOM 4 C LIG 1 1.523 1.706 -0.313 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 2.729 1.242 0.377 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 3.069 -0.067 -0.089 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 3.826 -0.045 -1.303 0.00 0.00 +0.148 C ATOM 8 C LIG 1 5.341 0.252 -1.086 0.00 0.00 +0.133 C ATOM 9 C LIG 1 5.947 -0.515 -2.232 0.00 0.00 -0.021 A ATOM 10 C LIG 1 5.045 -1.459 -2.742 0.00 0.00 -0.040 A ATOM 11 C LIG 1 5.405 -2.306 -3.778 0.00 0.00 +0.004 A ATOM 12 C LIG 1 6.691 -2.187 -4.309 0.00 0.00 +0.000 A ATOM 13 C LIG 1 7.598 -1.248 -3.796 0.00 0.00 +0.000 A ATOM 14 C LIG 1 7.229 -0.406 -2.745 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.753 -1.424 -1.988 0.00 0.00 +0.069 C BRANCH 8 16 ATOM 16 N LIG 1 5.846 -0.256 0.179 0.00 0.00 -0.304 N ATOM 17 H LIG 1 5.676 -1.237 0.357 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 6.954 0.317 0.770 0.00 0.00 +0.234 C ATOM 19 O LIG 1 7.394 1.415 0.434 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 7.532 -0.506 1.944 0.00 0.00 +0.162 C ATOM 21 N LIG 1 8.934 -0.167 2.161 0.00 0.00 -0.288 N ATOM 22 C LIG 1 9.893 -0.693 1.317 0.00 0.00 +0.237 C ATOM 23 O LIG 1 9.578 -1.518 0.454 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 9.105 0.650 3.352 0.00 0.00 +0.109 C ATOM 25 C LIG 1 7.692 1.026 3.773 0.00 0.00 +0.021 C ATOM 26 C LIG 1 6.846 -0.133 3.257 0.00 0.00 +0.033 C BRANCH 22 27 ATOM 27 C LIG 1 11.365 -0.256 1.524 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 11.857 0.664 0.380 0.00 0.00 +0.021 C ATOM 29 C LIG 1 11.007 1.950 0.282 0.00 0.00 +0.021 C ATOM 30 C LIG 1 11.824 3.133 -0.230 0.00 0.00 +0.085 C ATOM 31 N LIG 1 12.895 3.482 0.716 0.00 0.00 -0.300 NA ATOM 32 C LIG 1 13.590 2.313 1.272 0.00 0.00 +0.085 C ATOM 33 C LIG 1 13.354 1.017 0.499 0.00 0.00 +0.021 C BRANCH 31 34 ATOM 34 C LIG 1 13.804 4.469 0.118 0.00 0.00 +0.112 C BRANCH 34 35 ATOM 35 C LIG 1 14.642 5.238 1.152 0.00 0.00 +0.171 C BRANCH 35 36 ATOM 36 O LIG 1 15.514 6.160 0.499 0.00 0.00 -0.394 OA ATOM 37 H LIG 1 16.116 5.634 -0.059 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 N LIG 1 12.136 -1.488 1.758 0.00 0.00 -0.302 N ATOM 39 H LIG 1 11.941 -1.948 2.635 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 12.613 -2.314 0.754 0.00 0.00 +0.230 C ATOM 41 O LIG 1 12.705 -2.000 -0.428 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 13.098 -3.689 1.277 0.00 0.00 +0.137 C ATOM 43 C LIG 1 14.495 -3.525 1.875 0.00 0.00 +0.034 C BRANCH 42 44 ATOM 44 N LIG 1 13.161 -4.679 0.181 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 13.571 -4.201 -0.629 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 11.828 -5.138 -0.207 0.00 0.00 +0.101 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 27 38 ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 8 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 47 ATOM 47 C LIG 1 -2.973 2.201 -3.210 0.00 0.00 +0.249 C BRANCH 47 48 ATOM 48 O LIG 1 -4.133 1.815 -2.465 0.00 0.00 -0.362 OA BRANCH 48 50 ATOM 49 C LIG 1 -5.341 0.250 -0.961 0.00 0.00 +0.133 C ATOM 50 C LIG 1 -3.992 0.651 -1.643 0.00 0.00 +0.148 C ATOM 51 C LIG 1 -3.513 -0.618 -2.388 0.00 0.00 +0.069 C ATOM 52 C LIG 1 -4.061 -1.704 -1.516 0.00 0.00 -0.040 A ATOM 53 C LIG 1 -3.698 -3.040 -1.489 0.00 0.00 +0.004 A ATOM 54 C LIG 1 -4.382 -3.890 -0.617 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -5.416 -3.403 0.198 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -5.780 -2.056 0.157 0.00 0.00 +0.006 A ATOM 57 C LIG 1 -5.089 -1.215 -0.701 0.00 0.00 -0.021 A BRANCH 49 59 ATOM 58 C LIG 1 -7.759 0.590 -1.278 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -6.508 0.378 -1.826 0.00 0.00 -0.304 N ATOM 60 H LIG 1 -6.456 -0.114 -2.708 0.00 0.00 +0.149 HD ATOM 61 O LIG 1 -7.922 0.994 -0.128 0.00 0.00 -0.274 OA BRANCH 58 64 ATOM 62 C LIG 1 -10.621 -0.675 -0.739 0.00 0.00 +0.237 C ATOM 63 N LIG 1 -10.222 0.336 -1.586 0.00 0.00 -0.288 N ATOM 64 C LIG 1 -8.920 0.274 -2.248 0.00 0.00 +0.162 C ATOM 65 C LIG 1 -9.015 1.306 -3.373 0.00 0.00 +0.033 C ATOM 66 C LIG 1 -10.046 2.304 -2.852 0.00 0.00 +0.021 C ATOM 67 C LIG 1 -11.035 1.419 -2.113 0.00 0.00 +0.109 C ATOM 68 O LIG 1 -9.896 -1.648 -0.504 0.00 0.00 -0.274 OA BRANCH 62 69 ATOM 69 C LIG 1 -12.004 -0.543 -0.062 0.00 0.00 +0.162 C BRANCH 69 70 ATOM 70 C LIG 1 -12.034 0.290 1.249 0.00 0.00 +0.021 C ATOM 71 C LIG 1 -13.287 1.190 1.287 0.00 0.00 +0.021 C ATOM 72 C LIG 1 -13.342 2.020 2.573 0.00 0.00 +0.085 C ATOM 73 N LIG 1 -12.139 2.826 2.809 0.00 0.00 -0.300 NA ATOM 74 C LIG 1 -10.944 1.965 2.817 0.00 0.00 +0.085 C ATOM 75 C LIG 1 -10.778 1.123 1.546 0.00 0.00 +0.021 C BRANCH 73 76 ATOM 76 C LIG 1 -11.976 3.969 1.895 0.00 0.00 +0.112 C BRANCH 76 77 ATOM 77 C LIG 1 -13.095 5.021 1.987 0.00 0.00 +0.171 C BRANCH 77 78 ATOM 78 O LIG 1 -12.791 6.165 1.192 0.00 0.00 -0.394 OA ATOM 79 H LIG 1 -12.504 5.856 0.314 0.00 0.00 +0.209 HD ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 73 76 ENDBRANCH 69 70 BRANCH 69 81 ATOM 80 C LIG 1 -13.695 -2.380 0.056 0.00 0.00 +0.230 C ATOM 81 N LIG 1 -12.420 -1.921 0.231 0.00 0.00 -0.302 N ATOM 82 H LIG 1 -11.658 -2.563 0.428 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 -14.590 -1.657 -0.385 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C LIG 1 -13.973 -3.869 0.407 0.00 0.00 +0.137 C ATOM 85 C LIG 1 -12.832 -4.636 1.073 0.00 0.00 +0.034 C BRANCH 84 87 ATOM 86 C LIG 1 -13.576 -4.726 -1.865 0.00 0.00 +0.101 C ATOM 87 N LIG 1 -14.528 -4.572 -0.772 0.00 0.00 -0.309 NA ATOM 88 H LIG 1 -15.319 -4.011 -1.108 0.00 0.00 +0.122 HD ENDBRANCH 84 87 ENDBRANCH 80 84 ENDBRANCH 69 81 ENDBRANCH 62 69 ENDBRANCH 58 64 ENDBRANCH 49 59 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 27