REMARK Name = BDB042299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.589 -0.840 1.633 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -0.507 0.017 1.429 0.00 0.00 +0.091 A ATOM 3 C LIG 1 0.319 -0.131 0.307 0.00 0.00 +0.124 A ATOM 4 C LIG 1 0.044 -1.129 -0.628 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -1.026 -2.002 -0.417 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.825 -1.866 0.716 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 1.369 0.744 0.262 0.00 0.00 -0.486 OA BRANCH 7 8 ATOM 8 C LIG 1 2.207 0.713 -0.897 0.00 0.00 +0.304 C BRANCH 8 9 ATOM 9 C LIG 1 3.446 1.586 -0.678 0.00 0.00 +0.285 C ATOM 10 F LIG 1 4.294 1.388 -1.730 0.00 0.00 -0.202 F ATOM 11 F LIG 1 3.082 2.897 -0.737 0.00 0.00 -0.202 F BRANCH 9 12 ATOM 12 C LIG 1 4.205 1.339 0.633 0.00 0.00 +0.064 C ATOM 13 C LIG 1 5.423 2.274 0.732 0.00 0.00 +0.025 C ATOM 14 C LIG 1 6.303 1.941 1.942 0.00 0.00 +0.085 C ATOM 15 N LIG 1 6.728 0.530 1.989 0.00 0.00 -0.301 NA ATOM 16 C LIG 1 5.547 -0.333 1.988 0.00 0.00 +0.085 C ATOM 17 C LIG 1 4.641 -0.128 0.774 0.00 0.00 +0.025 C BRANCH 15 18 ATOM 18 C LIG 1 7.748 0.240 0.959 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 8.513 -1.124 1.045 0.00 0.00 +0.085 C ATOM 20 N LIG 1 9.905 -1.030 0.509 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 10.595 -2.316 0.773 0.00 0.00 +0.103 C ATOM 22 C LIG 1 9.777 -3.618 0.514 0.00 0.00 +0.065 C ATOM 23 C LIG 1 9.539 -4.400 1.811 0.00 0.00 +0.025 C ATOM 24 N LIG 1 8.492 -3.408 -0.177 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 8.703 -3.160 -1.142 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 7.710 -2.313 0.428 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 9.967 -0.609 -0.906 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 11.412 -0.407 -1.394 0.00 0.00 +0.234 C ATOM 29 N LIG 1 12.105 0.685 -0.886 0.00 0.00 -0.268 N ATOM 30 C LIG 1 13.382 1.073 -1.220 0.00 0.00 +0.057 A ATOM 31 C LIG 1 13.769 2.150 -0.530 0.00 0.00 +0.048 A ATOM 32 N LIG 1 15.004 2.708 -0.701 0.00 0.00 -0.324 N ATOM 33 H LIG 1 15.286 3.527 -0.178 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 15.930 2.208 -1.592 0.00 0.00 +0.253 A ATOM 35 C LIG 1 15.510 0.990 -2.369 0.00 0.00 +0.023 A ATOM 36 O LIG 1 17.025 2.739 -1.740 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 12.718 2.647 0.418 0.00 0.00 +0.023 C ATOM 38 C LIG 1 13.191 2.593 1.875 0.00 0.00 +0.019 C ATOM 39 C LIG 1 12.245 4.061 0.060 0.00 0.00 +0.019 C ATOM 40 C LIG 1 14.275 0.481 -2.176 0.00 0.00 +0.034 A ATOM 41 C LIG 1 11.596 1.602 0.159 0.00 0.00 +0.126 C ATOM 42 O LIG 1 11.876 -1.206 -2.211 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 16.486 0.434 -3.364 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 17.354 -0.667 -2.796 0.00 0.00 -0.043 A ATOM 45 C LIG 1 16.961 -2.011 -2.905 0.00 0.00 +0.007 A ATOM 46 C LIG 1 17.757 -3.025 -2.370 0.00 0.00 +0.038 A ATOM 47 C LIG 1 18.940 -2.696 -1.718 0.00 0.00 +0.123 A ATOM 48 F LIG 1 19.704 -3.672 -1.208 0.00 0.00 -0.205 F ATOM 49 C LIG 1 19.342 -1.373 -1.589 0.00 0.00 +0.038 A ATOM 50 C LIG 1 18.548 -0.356 -2.125 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 51 ATOM 51 O LIG 1 -2.475 -0.791 2.674 0.00 0.00 -0.486 OA BRANCH 51 52 ATOM 52 C LIG 1 -2.621 0.438 3.388 0.00 0.00 +0.304 C BRANCH 52 53 ATOM 53 C LIG 1 -3.465 1.511 2.684 0.00 0.00 +0.285 C ATOM 54 F LIG 1 -2.748 2.035 1.650 0.00 0.00 -0.202 F ATOM 55 F LIG 1 -3.614 2.551 3.566 0.00 0.00 -0.202 F BRANCH 53 59 ATOM 56 N LIG 1 -7.406 0.151 1.386 0.00 0.00 -0.301 NA ATOM 57 C LIG 1 -6.283 -0.052 0.453 0.00 0.00 +0.085 C ATOM 58 C LIG 1 -4.886 0.090 1.067 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -4.863 1.154 2.163 0.00 0.00 +0.064 C ATOM 60 C LIG 1 -5.854 0.770 3.278 0.00 0.00 +0.025 C ATOM 61 C LIG 1 -7.013 -0.107 2.774 0.00 0.00 +0.085 C BRANCH 56 62 ATOM 62 C LIG 1 -8.084 1.451 1.205 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 -11.536 3.102 -1.882 0.00 0.00 +0.025 C ATOM 64 C LIG 1 -10.052 3.048 -1.499 0.00 0.00 +0.065 C ATOM 65 N LIG 1 -9.844 3.677 -0.174 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 -8.849 3.876 -0.076 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 -10.246 2.759 0.909 0.00 0.00 +0.101 C ATOM 68 C LIG 1 -9.604 1.336 0.831 0.00 0.00 +0.085 C ATOM 69 N LIG 1 -9.972 0.753 -0.489 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 -9.493 1.598 -1.594 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 -9.642 -0.671 -0.630 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -10.166 -1.283 -1.932 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -11.511 -1.293 -2.254 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -12.655 -0.921 -1.590 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -13.719 -0.978 -2.404 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -14.969 -0.608 -1.996 0.00 0.00 -0.324 N ATOM 77 H LIG 1 -15.752 -0.615 -2.638 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -15.231 -0.139 -0.730 0.00 0.00 +0.253 A ATOM 79 C LIG 1 -14.070 -0.147 0.224 0.00 0.00 +0.023 A ATOM 80 O LIG 1 -16.346 0.259 -0.412 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 -13.385 -1.444 -3.791 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -13.610 -0.336 -4.827 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -14.151 -2.711 -4.180 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -12.851 -0.518 -0.224 0.00 0.00 +0.034 A ATOM 85 C LIG 1 -11.878 -1.740 -3.615 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -9.338 -1.755 -2.728 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 -14.338 0.302 1.632 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -14.958 -0.776 2.494 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -14.152 -1.736 3.129 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -14.732 -2.740 3.907 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -16.115 -2.791 4.045 0.00 0.00 +0.123 A ATOM 92 F LIG 1 -16.670 -3.759 4.786 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -16.930 -1.855 3.420 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -16.353 -0.850 2.644 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 69 71 ENDBRANCH 62 68 ENDBRANCH 56 62 ENDBRANCH 53 59 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 20