REMARK Name = BDB012036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.152 1.834 0.687 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.607 1.242 1.708 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.990 1.129 1.585 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -2.633 1.617 0.441 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.884 2.202 -0.584 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.495 2.304 -0.462 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.106 1.443 0.348 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -4.797 2.373 -0.412 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.329 3.260 -0.555 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -4.658 0.532 0.955 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -6.245 2.402 -0.330 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -6.942 1.099 -0.766 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -8.219 1.523 -1.335 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -9.215 0.705 -1.804 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -10.341 1.164 -2.033 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -8.335 2.986 -1.309 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -6.873 3.438 -1.269 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -9.100 3.539 -0.080 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -10.227 2.839 0.270 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -10.513 2.056 -0.315 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -8.773 4.585 0.479 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -11.026 3.161 1.442 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -12.408 2.528 1.358 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -13.000 1.900 2.473 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -14.279 1.332 2.356 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -14.984 1.410 1.157 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -14.422 2.062 0.065 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -12.276 1.778 3.791 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -11.148 2.792 3.936 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -13.150 2.625 0.167 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -10.254 2.747 2.707 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -8.915 -0.797 -2.043 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 N LIG 1 -10.081 -1.512 -1.515 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -10.985 -1.183 -1.839 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -10.047 -2.113 -0.274 0.00 0.00 +0.230 C ATOM 36 O LIG 1 -9.014 -2.225 0.384 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -11.414 -2.627 0.223 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -12.147 -1.478 0.908 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 -11.236 -3.733 1.187 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -10.463 -3.469 1.805 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -10.872 -4.974 0.513 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -8.656 -1.141 -3.545 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -8.375 -2.655 -3.675 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -7.415 -0.392 -4.065 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -9.851 -0.795 -4.457 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 1.653 1.906 0.818 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 2.156 0.580 0.686 0.00 0.00 -0.487 OA BRANCH 47 51 ATOM 48 C LIG 1 6.168 -0.302 1.422 0.00 0.00 -0.045 A ATOM 49 C LIG 1 5.766 1.042 1.385 0.00 0.00 +0.007 A ATOM 50 C LIG 1 4.434 1.387 1.141 0.00 0.00 +0.046 A ATOM 51 C LIG 1 3.482 0.390 0.948 0.00 0.00 +0.121 A ATOM 52 C LIG 1 3.869 -0.949 1.013 0.00 0.00 +0.046 A ATOM 53 C LIG 1 5.198 -1.296 1.260 0.00 0.00 +0.007 A BRANCH 48 54 ATOM 54 C LIG 1 7.607 -0.650 1.695 0.00 0.00 +0.065 C BRANCH 54 55 ATOM 55 C LIG 1 8.294 -1.661 0.761 0.00 0.00 +0.144 C BRANCH 55 57 ATOM 56 C LIG 1 9.841 -2.800 2.341 0.00 0.00 +0.230 C ATOM 57 N LIG 1 9.640 -1.955 1.270 0.00 0.00 -0.304 N ATOM 58 H LIG 1 10.406 -1.342 0.989 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 8.909 -3.374 2.908 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 11.306 -2.899 2.837 0.00 0.00 +0.137 C ATOM 61 C LIG 1 12.232 -3.365 1.724 0.00 0.00 +0.034 C BRANCH 60 63 ATOM 62 C LIG 1 12.288 -3.431 5.002 0.00 0.00 +0.101 C ATOM 63 N LIG 1 11.380 -3.869 3.954 0.00 0.00 -0.309 NA ATOM 64 H LIG 1 10.433 -3.964 4.339 0.00 0.00 +0.122 HD ENDBRANCH 60 63 ENDBRANCH 56 60 ENDBRANCH 55 57 BRANCH 55 65 ATOM 65 C LIG 1 8.441 -1.463 -0.771 0.00 0.00 +0.158 C ATOM 66 O LIG 1 8.741 -2.445 -1.475 0.00 0.00 -0.295 OA BRANCH 65 67 ATOM 67 C LIG 1 8.313 -0.123 -1.501 0.00 0.00 +0.073 C ATOM 68 C LIG 1 9.026 1.066 -0.853 0.00 0.00 +0.089 C ATOM 69 C LIG 1 8.812 2.380 -1.625 0.00 0.00 +0.040 C ATOM 70 C LIG 1 7.397 2.566 -2.080 0.00 0.00 -0.030 C ATOM 71 C LIG 1 6.526 1.557 -2.199 0.00 0.00 -0.030 C ATOM 72 C LIG 1 6.858 0.124 -1.915 0.00 0.00 +0.038 C BRANCH 68 73 ATOM 73 C LIG 1 10.509 0.752 -0.665 0.00 0.00 +0.218 C ATOM 74 N LIG 1 11.271 0.787 -1.804 0.00 0.00 -0.308 N ATOM 75 H LIG 1 10.798 0.832 -2.696 0.00 0.00 +0.149 HD ATOM 76 O LIG 1 10.938 0.433 0.442 0.00 0.00 -0.275 OA BRANCH 74 77 ATOM 77 C LIG 1 12.703 0.506 -1.886 0.00 0.00 +0.103 C ATOM 78 C LIG 1 13.030 -0.973 -1.797 0.00 0.00 -0.024 A ATOM 79 C LIG 1 14.121 -1.434 -1.034 0.00 0.00 -0.042 A ATOM 80 C LIG 1 14.459 -2.797 -1.052 0.00 0.00 +0.004 A ATOM 81 C LIG 1 13.699 -3.707 -1.788 0.00 0.00 +0.000 A ATOM 82 C LIG 1 12.603 -3.264 -2.518 0.00 0.00 +0.000 A ATOM 83 C LIG 1 14.956 -0.483 -0.215 0.00 0.00 +0.035 C ATOM 84 C LIG 1 14.156 0.740 0.215 0.00 0.00 +0.007 C ATOM 85 C LIG 1 12.280 -1.907 -2.534 0.00 0.00 +0.006 A ATOM 86 C LIG 1 13.551 1.435 -0.997 0.00 0.00 +0.027 C ENDBRANCH 74 77 ENDBRANCH 68 73 ENDBRANCH 65 67 ENDBRANCH 55 65 ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21