REMARK Name = BDB064992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.448 -0.054 1.300 0.00 0.00 +0.114 A ATOM 2 N LIG 1 0.618 -0.423 2.128 0.00 0.00 -0.331 N ATOM 3 C LIG 1 1.679 -0.887 1.369 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.149 -1.200 0.128 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.162 -0.646 0.063 0.00 0.00 +0.021 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 1.849 -2.030 -0.839 0.00 0.00 -0.011 A ATOM 7 C LIG 1 1.984 -3.401 -0.578 0.00 0.00 +0.057 A ATOM 8 C LIG 1 2.635 -4.222 -1.494 0.00 0.00 +0.159 A ATOM 9 C LIG 1 3.157 -3.681 -2.671 0.00 0.00 +0.158 A ATOM 10 C LIG 1 3.033 -2.316 -2.933 0.00 0.00 +0.050 A ATOM 11 C LIG 1 2.378 -1.489 -2.015 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 3.791 -4.501 -3.563 0.00 0.00 -0.503 OA ATOM 13 H LIG 1 3.896 -4.033 -4.401 0.00 0.00 +0.292 HD ENDBRANCH 9 12 BRANCH 8 14 ATOM 14 O LIG 1 2.758 -5.562 -1.248 0.00 0.00 -0.503 OA ATOM 15 H LIG 1 2.279 -5.774 -0.429 0.00 0.00 +0.292 HD ENDBRANCH 8 14 ENDBRANCH 4 6 BRANCH 5 16 ATOM 16 C LIG 1 -1.086 -0.736 -1.055 0.00 0.00 -0.011 A ATOM 17 C LIG 1 -0.884 0.057 -2.193 0.00 0.00 +0.057 A ATOM 18 C LIG 1 -1.801 0.001 -3.240 0.00 0.00 +0.159 A ATOM 19 C LIG 1 -2.912 -0.843 -3.161 0.00 0.00 +0.158 A ATOM 20 C LIG 1 -3.109 -1.645 -2.038 0.00 0.00 +0.050 A ATOM 21 C LIG 1 -2.193 -1.592 -0.984 0.00 0.00 +0.012 A BRANCH 19 22 ATOM 22 O LIG 1 -3.804 -0.873 -4.195 0.00 0.00 -0.503 OA ATOM 23 H LIG 1 -4.494 -1.528 -4.004 0.00 0.00 +0.292 HD ENDBRANCH 19 22 BRANCH 18 24 ATOM 24 O LIG 1 -1.630 0.782 -4.349 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -0.763 1.215 -4.308 0.00 0.00 +0.292 HD ENDBRANCH 18 24 ENDBRANCH 5 16 BRANCH 1 27 ATOM 26 O LIG 1 -1.861 0.889 2.954 0.00 0.00 -0.268 OA ATOM 27 C LIG 1 -1.602 0.725 1.762 0.00 0.00 +0.265 C ATOM 28 N LIG 1 -2.377 1.311 0.774 0.00 0.00 -0.287 N ATOM 29 H LIG 1 -2.115 1.176 -0.189 0.00 0.00 +0.155 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.494 2.076 1.014 0.00 0.00 +0.075 C ATOM 31 C LIG 1 -4.226 2.573 0.008 0.00 0.00 +0.023 C BRANCH 31 32 ATOM 32 C LIG 1 -5.430 3.406 0.171 0.00 0.00 -0.024 A ATOM 33 C LIG 1 -5.804 4.257 -0.881 0.00 0.00 +0.011 A ATOM 34 C LIG 1 -6.953 5.050 -0.792 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -7.740 4.985 0.352 0.00 0.00 +0.117 A ATOM 36 C LIG 1 -7.399 4.140 1.400 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -6.249 3.349 1.308 0.00 0.00 +0.011 A BRANCH 35 38 ATOM 38 O LIG 1 -8.870 5.737 0.481 0.00 0.00 -0.507 OA ATOM 39 H LIG 1 -8.970 6.288 -0.312 0.00 0.00 +0.292 HD ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 28 30 ENDBRANCH 1 27 BRANCH 3 40 ATOM 40 C LIG 1 3.037 -1.095 1.841 0.00 0.00 +0.265 C ATOM 41 N LIG 1 4.040 -0.345 1.257 0.00 0.00 -0.287 N ATOM 42 H LIG 1 4.965 -0.614 1.574 0.00 0.00 +0.155 HD ATOM 43 O LIG 1 3.336 -1.879 2.740 0.00 0.00 -0.268 OA BRANCH 41 44 ATOM 44 C LIG 1 3.917 0.717 0.398 0.00 0.00 +0.075 C ATOM 45 C LIG 1 4.978 1.346 -0.121 0.00 0.00 +0.023 C BRANCH 45 46 ATOM 46 C LIG 1 4.841 2.485 -1.038 0.00 0.00 -0.024 A ATOM 47 C LIG 1 3.943 3.532 -0.784 0.00 0.00 +0.011 A ATOM 48 C LIG 1 3.839 4.609 -1.669 0.00 0.00 +0.046 A ATOM 49 C LIG 1 4.639 4.645 -2.802 0.00 0.00 +0.117 A ATOM 50 C LIG 1 5.545 3.626 -3.065 0.00 0.00 +0.046 A ATOM 51 C LIG 1 5.647 2.548 -2.179 0.00 0.00 +0.011 A BRANCH 49 52 ATOM 52 O LIG 1 4.505 5.716 -3.636 0.00 0.00 -0.507 OA ATOM 53 H LIG 1 5.160 5.634 -4.350 0.00 0.00 +0.292 HD ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 41 44 ENDBRANCH 3 40 BRANCH 2 54 ATOM 54 C LIG 1 0.624 -0.372 3.591 0.00 0.00 +0.127 C BRANCH 54 55 ATOM 55 C LIG 1 -0.255 -1.452 4.250 0.00 0.00 +0.056 C BRANCH 55 56 ATOM 56 C LIG 1 0.072 -2.866 3.821 0.00 0.00 -0.045 A ATOM 57 C LIG 1 1.198 -3.525 4.330 0.00 0.00 +0.007 A ATOM 58 C LIG 1 1.548 -4.795 3.864 0.00 0.00 +0.045 A ATOM 59 C LIG 1 0.764 -5.408 2.894 0.00 0.00 +0.117 A ATOM 60 C LIG 1 -0.374 -4.784 2.400 0.00 0.00 +0.045 A ATOM 61 C LIG 1 -0.720 -3.514 2.861 0.00 0.00 +0.007 A BRANCH 59 62 ATOM 62 O LIG 1 1.098 -6.625 2.383 0.00 0.00 -0.507 OA ATOM 63 H LIG 1 1.852 -6.966 2.889 0.00 0.00 +0.292 HD ENDBRANCH 59 62 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 2 54 TORSDOF 18