REMARK Name = BDB013779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.210 -1.771 0.105 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.460 -1.086 -0.854 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.867 -1.452 -1.095 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.474 -2.497 -0.379 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.706 -3.178 0.578 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.619 -2.809 0.830 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.364 -0.978 -0.705 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.981 -1.177 -1.625 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.631 -1.425 0.377 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -3.109 -1.580 1.492 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.438 1.532 0.488 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.619 0.570 -0.057 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.828 0.113 -1.442 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -5.445 -0.363 -1.897 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.803 -0.845 -0.598 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -5.281 0.217 0.401 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -8.488 1.853 -0.080 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -7.845 -1.037 -1.609 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -8.383 -1.499 -0.430 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -8.264 -0.906 0.379 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -8.096 -1.513 -2.713 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -9.385 -2.550 -0.341 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -8.861 -3.920 -0.735 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -9.688 -4.849 -1.398 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -9.183 -6.120 -1.725 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -7.887 -6.486 -1.366 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.079 -5.585 -0.679 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -11.094 -4.497 -1.818 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -11.672 -3.318 -1.039 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -7.565 -4.316 -0.361 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -10.691 -2.154 -1.045 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -7.046 2.191 1.837 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -6.375 4.484 1.183 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -7.349 3.612 1.624 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -8.293 3.794 1.309 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -5.176 4.197 1.194 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -6.898 5.883 0.753 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -7.851 5.774 -0.434 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -5.917 8.107 0.790 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -5.747 6.727 0.360 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -4.904 6.335 0.796 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -7.812 1.617 3.071 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -7.434 2.432 4.327 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -7.407 0.156 3.332 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -9.343 1.672 2.909 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 2.901 -2.935 -0.668 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 3.911 -1.862 -0.548 0.00 0.00 -0.289 N ATOM 48 C LIG 1 4.239 -1.169 -1.714 0.00 0.00 +0.237 C ATOM 49 O LIG 1 3.634 -1.458 -2.759 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.178 0.102 -1.715 0.00 0.00 +0.167 C ATOM 51 N LIG 1 6.537 0.088 -1.098 0.00 0.00 -0.284 N ATOM 52 C LIG 1 6.808 1.033 -0.106 0.00 0.00 +0.237 C ATOM 53 O LIG 1 5.891 1.694 0.403 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 7.593 -0.619 -1.837 0.00 0.00 +0.144 C ATOM 55 C LIG 1 7.241 -1.033 -3.244 0.00 0.00 -0.027 A ATOM 56 C LIG 1 6.196 -0.394 -3.932 0.00 0.00 -0.040 A ATOM 57 C LIG 1 5.942 -0.710 -5.271 0.00 0.00 +0.004 A ATOM 58 C LIG 1 6.720 -1.668 -5.921 0.00 0.00 +0.000 A ATOM 59 C LIG 1 7.755 -2.309 -5.241 0.00 0.00 +0.000 A ATOM 60 C LIG 1 8.019 -1.990 -3.909 0.00 0.00 +0.005 A ATOM 61 C LIG 1 5.342 0.599 -3.175 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 8.272 1.320 0.359 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 8.366 2.785 0.300 0.00 0.00 -0.302 N ATOM 64 H LIG 1 7.656 3.275 0.837 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 8.785 3.409 -0.859 0.00 0.00 +0.230 C ATOM 66 O LIG 1 9.277 2.796 -1.804 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 8.549 4.934 -0.874 0.00 0.00 +0.137 C ATOM 68 C LIG 1 7.122 5.196 -1.346 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 9.490 5.609 -1.790 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 9.529 5.056 -2.651 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 10.835 5.678 -1.234 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 8.640 0.779 1.773 0.00 0.00 -0.011 C ATOM 73 C LIG 1 10.101 1.159 2.099 0.00 0.00 +0.013 C ATOM 74 C LIG 1 8.547 -0.753 1.780 0.00 0.00 +0.013 C ATOM 75 C LIG 1 7.740 1.338 2.889 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 4.633 -1.755 0.730 0.00 0.00 +0.107 C ATOM 77 C LIG 1 5.541 -2.960 0.994 0.00 0.00 -0.024 A ATOM 78 C LIG 1 5.769 -3.417 2.309 0.00 0.00 -0.042 A ATOM 79 C LIG 1 6.646 -4.491 2.530 0.00 0.00 +0.004 A ATOM 80 C LIG 1 7.314 -5.096 1.468 0.00 0.00 +0.000 A ATOM 81 C LIG 1 7.109 -4.640 0.172 0.00 0.00 +0.000 A ATOM 82 C LIG 1 5.058 -2.824 3.501 0.00 0.00 +0.035 C ATOM 83 C LIG 1 4.457 -1.450 3.227 0.00 0.00 +0.007 C ATOM 84 C LIG 1 6.231 -3.583 -0.064 0.00 0.00 +0.006 A ATOM 85 C LIG 1 3.687 -1.468 1.912 0.00 0.00 +0.027 C ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 18