REMARK Name = BDB002082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.259 1.172 -0.527 0.00 0.00 +0.131 C ATOM 2 C LIG 1 -0.624 1.703 -1.932 0.00 0.00 +0.044 C ATOM 3 C LIG 1 0.030 3.068 -2.155 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.220 0.690 -3.017 0.00 0.00 +0.125 C ATOM 5 C LIG 1 1.053 -0.068 -2.649 0.00 0.00 +0.097 C ATOM 6 C LIG 1 0.952 -0.753 -1.266 0.00 0.00 +0.181 C ATOM 7 C LIG 1 0.923 -2.316 -1.245 0.00 0.00 +0.048 C ATOM 8 C LIG 1 0.113 -2.980 -2.369 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.324 -2.848 0.086 0.00 0.00 +0.019 C ATOM 10 C LIG 1 2.426 -2.636 -1.299 0.00 0.00 +0.172 C ATOM 11 C LIG 1 3.002 -1.544 -0.386 0.00 0.00 +0.180 C ATOM 12 O LIG 1 2.156 -0.387 -0.550 0.00 0.00 -0.340 OA ATOM 13 O LIG 1 -0.186 -0.260 -0.543 0.00 0.00 -0.344 OA ENDROOT BRANCH 4 14 ATOM 14 O LIG 1 -1.289 -0.240 -3.215 0.00 0.00 -0.391 OA ATOM 15 H LIG 1 -1.591 -0.523 -2.331 0.00 0.00 +0.210 HD ENDBRANCH 4 14 BRANCH 1 16 ATOM 16 C LIG 1 -1.256 1.609 0.566 0.00 0.00 +0.059 C BRANCH 16 18 ATOM 17 C LIG 1 -3.739 1.734 0.138 0.00 0.00 +0.027 C ATOM 18 C LIG 1 -2.634 1.021 0.414 0.00 0.00 -0.022 C BRANCH 17 22 ATOM 19 C LIG 1 -6.614 -0.230 0.107 0.00 0.00 +0.199 A ATOM 20 O LIG 1 -7.179 0.888 -0.449 0.00 0.00 -0.447 OA ATOM 21 C LIG 1 -6.160 1.793 -0.488 0.00 0.00 +0.225 A ATOM 22 C LIG 1 -5.039 1.178 0.004 0.00 0.00 +0.102 A ATOM 23 N LIG 1 -5.329 -0.109 0.374 0.00 0.00 -0.214 NA BRANCH 19 24 ATOM 24 C LIG 1 -7.489 -1.428 0.307 0.00 0.00 +0.073 C ATOM 25 C LIG 1 -7.073 -2.205 1.558 0.00 0.00 +0.017 C BRANCH 24 26 ATOM 26 C LIG 1 -8.996 -1.106 0.315 0.00 0.00 +0.031 C BRANCH 26 27 ATOM 27 C LIG 1 -9.469 -0.224 1.472 0.00 0.00 +0.105 C BRANCH 27 29 ATOM 28 C LIG 1 -11.494 1.042 2.087 0.00 0.00 +0.244 C ATOM 29 N LIG 1 -10.905 -0.010 1.396 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -11.475 -0.835 1.264 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -10.848 1.893 2.690 0.00 0.00 -0.273 OA BRANCH 28 32 ATOM 32 C LIG 1 -13.034 1.055 1.990 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 O LIG 1 -13.627 1.720 3.100 0.00 0.00 -0.380 OA ATOM 34 H LIG 1 -13.491 2.672 2.912 0.00 0.00 +0.211 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -13.440 1.736 0.661 0.00 0.00 +0.171 C BRANCH 35 36 ATOM 36 O LIG 1 -13.671 3.134 0.911 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -13.909 3.566 0.073 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -14.629 1.024 -0.073 0.00 0.00 +0.113 C BRANCH 38 39 ATOM 39 N LIG 1 -15.981 1.019 0.534 0.00 0.00 -0.301 NA ATOM 40 C LIG 1 -16.170 0.031 1.590 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -16.488 2.320 0.957 0.00 0.00 +0.105 C ENDBRANCH 38 39 BRANCH 38 42 ATOM 42 C LIG 1 -14.708 1.563 -1.542 0.00 0.00 +0.181 C BRANCH 42 44 ATOM 43 C LIG 1 -15.357 -0.452 -2.654 0.00 0.00 +0.194 C ATOM 44 O LIG 1 -15.665 0.906 -2.378 0.00 0.00 -0.381 OA ENDBRANCH 42 44 ENDBRANCH 38 42 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 28 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 17 22 ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 10 45 ATOM 45 O LIG 1 2.868 -2.538 -2.640 0.00 0.00 -0.280 OA BRANCH 45 46 ATOM 46 P LIG 1 3.830 -3.657 -3.241 0.00 0.00 +0.473 P ATOM 47 O LIG 1 4.252 -3.491 -4.660 0.00 0.00 -0.228 OA BRANCH 46 48 ATOM 48 O LIG 1 5.056 -3.763 -2.223 0.00 0.00 -0.303 OA ATOM 49 H LIG 1 5.641 -2.997 -2.379 0.00 0.00 +0.222 HD ENDBRANCH 46 48 BRANCH 46 50 ATOM 50 O LIG 1 3.054 -5.034 -3.003 0.00 0.00 -0.303 OA ATOM 51 H LIG 1 3.126 -5.591 -3.798 0.00 0.00 +0.222 HD ENDBRANCH 46 50 ENDBRANCH 45 46 ENDBRANCH 10 45 BRANCH 11 52 ATOM 52 C LIG 1 4.503 -1.145 -0.470 0.00 0.00 +0.152 C BRANCH 52 53 ATOM 53 O LIG 1 4.879 -0.937 -1.850 0.00 0.00 -0.377 OA ATOM 54 C LIG 1 6.197 -0.443 -2.064 0.00 0.00 +0.194 C ENDBRANCH 52 53 BRANCH 52 55 ATOM 55 C LIG 1 4.811 0.103 0.390 0.00 0.00 +0.066 C BRANCH 55 56 ATOM 56 C LIG 1 4.396 0.084 1.871 0.00 0.00 +0.122 C BRANCH 56 57 ATOM 57 C LIG 1 5.136 -0.902 2.816 0.00 0.00 +0.044 C ATOM 58 C LIG 1 4.489 -2.298 2.784 0.00 0.00 +0.013 C BRANCH 57 59 ATOM 59 C LIG 1 6.680 -1.001 2.618 0.00 0.00 +0.126 C BRANCH 59 60 ATOM 60 C LIG 1 7.472 0.325 2.809 0.00 0.00 +0.038 C ATOM 61 C LIG 1 7.399 0.818 4.265 0.00 0.00 +0.014 C BRANCH 60 62 ATOM 62 C LIG 1 8.937 0.382 2.382 0.00 0.00 -0.018 C ATOM 63 C LIG 1 9.835 -0.528 1.954 0.00 0.00 -0.051 C ATOM 64 C LIG 1 9.619 -1.999 1.731 0.00 0.00 +0.044 C BRANCH 63 65 ATOM 65 C LIG 1 11.210 -0.085 1.681 0.00 0.00 -0.048 C ATOM 66 C LIG 1 11.508 0.478 0.493 0.00 0.00 +0.003 C ATOM 67 C LIG 1 12.166 -0.332 2.822 0.00 0.00 +0.044 C BRANCH 66 68 ATOM 68 C LIG 1 12.799 0.998 0.090 0.00 0.00 +0.001 C ATOM 69 C LIG 1 13.061 1.417 -1.158 0.00 0.00 +0.003 C BRANCH 69 70 ATOM 70 C LIG 1 14.342 1.953 -1.632 0.00 0.00 -0.046 C ATOM 71 C LIG 1 14.553 2.032 -2.963 0.00 0.00 +0.070 C ATOM 72 C LIG 1 15.333 2.416 -0.591 0.00 0.00 +0.044 C BRANCH 71 73 ATOM 73 C LIG 1 15.813 2.471 -3.615 0.00 0.00 +0.235 C ATOM 74 O LIG 1 16.902 2.543 -3.063 0.00 0.00 -0.271 OA ATOM 75 N LIG 1 15.668 2.782 -4.933 0.00 0.00 -0.326 N ATOM 76 H LIG 1 14.786 2.780 -5.423 0.00 0.00 +0.145 HD ATOM 77 H LIG 1 16.496 3.104 -5.417 0.00 0.00 +0.145 HD ENDBRANCH 71 73 ENDBRANCH 69 70 ENDBRANCH 66 68 ENDBRANCH 63 65 ENDBRANCH 60 62 ENDBRANCH 59 60 BRANCH 59 78 ATOM 78 O LIG 1 7.176 -1.967 3.557 0.00 0.00 -0.391 OA ATOM 79 H LIG 1 7.061 -2.850 3.167 0.00 0.00 +0.210 HD ENDBRANCH 59 78 ENDBRANCH 57 59 ENDBRANCH 56 57 BRANCH 56 80 ATOM 80 O LIG 1 4.607 1.415 2.365 0.00 0.00 -0.391 OA ATOM 81 H LIG 1 4.156 1.485 3.225 0.00 0.00 +0.210 HD ENDBRANCH 56 80 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 11 52 TORSDOF 34